Return

1 Yang Yang, Hexacoordinate Bonding and Aromaticity in Silicon Phthalocyanine. J. Phys. Chem. A, 114, 13257 (2010) http://pubs.acs.org/doi/abs/10.1021/jp109278v

2 Lin Xu et al., Comparative insight into the halogen bonding of 4-chloropyridine and its metal [CuI, ZnII] coordinations with halide ions: a theoretical study on M-C-X···X’. Chem. Phys., 379, 66 (2011) http://dx.doi.org/10.1016/j.chemphys.2010.11.007

3 Xinying Li, Xue Cao, Interaction and Electron Density Properties of MKr42+ (M = Cu, Ag and Au): ab initio Calculation. Aust. J. Chem., 64, 339 (2011) http://www.publish.csiro.au/paper/CH10373

4 Lin Xu et al., Evaluation of nucleotide C–BrO–P contacts from ONIOM calculations: Theoretical insight into halogen bonding in nucleic acids. Chem. Phys. Lett., 509, 175 (2011)
http://www.sciencedirect.com/science/article/pii/S000926141100546X

5 Fang Wang, Hongchen Du, Jianying Zhang, Xuedong Gong, DFT studies on the structures and stabilities of N5+-containing salts, Struct. Chem., 22, 1067 (2011) http://www.springerlink.com/content/741275kr45322x65

6 Xinying Li, Ab initio study of MKr n2+ (M = Cu, Ag, and Au, n = 1-6) clusters, J. Mol. Model., 18, 1003 (2011)
http://www.springerlink.com/content/m7u68kh73n738156

7 X. Li and X. Cao, Nature of M-Ng interaction in the MNg 42+ (M = Cu, Ag and Au; Ng = He and Ne) molecules: ab initio calculations, Eur. Phys. J. D, 64, 221 (2011) http://www.springerlink.com/content/5451543mp6255220

8 Patrik Neuhaus, Michael Winkler, Wolfram Sander, EPR spectroscopic and computational characterization of the 2-dehydro-m-xylylene and 4-dehydro-m-xylylene triradicals, J. Phys. Organ. Chem., 24, 976 (2011) http://onlinelibrary.wiley.com/doi/10.1002/poc.1911/abstract

9 Huiying Xu, Wei Wang, Interaction between Mg-porphyrin and Nitrogen, Oxygen Heterocyclic Compounds, Acta Phys. -Chim. Sin., 27, 2565 (2011) http://www.whxb.pku.edu.cn/CN/abstract/abstract27755.shtml

10 Ran Li, Qingzhong Li, Jianbo Cheng, Wenzuo Li, The structure, properties, and nature of unconventional π halogen bond in the complexes of Al 42- and halohydrocarbons, J. Mol. Model., 18, 2311 (2011) http://www.springerlink.com/content/e484222j75567p83/

11 Dongdong Qi, Jianzhuang Jiang, Toward Panchromatic Organic Functional Molecules: Density Functional Theory Study on the Electronic Absorption Spectra of Substituted Tetraanthracenylporphyrins, J. Phys. Chem. A, 115, 13811 (2011) http://pubs.acs.org/doi/abs/10.1021/jp208963a

12 Tian Lu, Feiwu Chen, Meaning and Functional Form of Electron Localization Function, Acta Phys. -Chim. Sin., 27, 2786 (2011) http://www.whxb.pku.edu.cn/EN/abstract/abstract27788.shtml

13 Tian Lu, Feiwu Chen, Comparison of Computational Methods for Atomic Charges, Acta Phys. -Chim. Sin., 28, 1 (2012) http://www.whxb.pku.edu.cn/EN/abstract/abstract27818.shtml

14 Ran Lia, Qingzhong Lia, Zhenbo Liu, et. al., Enhancing the function, non-additivity, and substitution position effect of the Li atom in the cation–π interaction and its mechanism: an ab initio study of Li+?···?Li-substituted benzene complexes, Mol. Phys., 110, 65 (2012) http://www.tandfonline.com/doi/abs/10.1080/00268976.2011.633107

15 Tian Lu, Feiwu Chen, Calculation of Molecular Orbital Composition, Acta Chim. Sin., 69, 2393 (2011) http://sioc-journal.cn/Jwk_hxxb/CN/abstract/abstract340458.shtml

16 Yang Yang, Metal-Ligand Coordination in Subphthalocyanines and Phthalocyanines: DFT, AIM and ELF Analyses, Polyhedron, 33, 310 (2012) http://www.sciencedirect.com/science/article/pii/S0277538711007212

17 Yunsheng Xue, Lin An, Youguang Zheng, et. al., Structure and electronic spectral property of coumarin-chalcone hybrids: a comparative study using conventional and long-range corrected hybrid functionals, Comp. Theo. Chem., 981, 90 (2012) http://www.sciencedirect.com/science/article/pii/S2210271X11006347

18 Tian Lu, Feiwu Chen, Multiwfn: A multifunctional wavefunction analyzer, J. Comp. Chem., 33, 580 (2012) http://onlinelibrary.wiley.com/doi/10.1002/jcc.22885/abstract

19 Wenming Sun, Yuxiang Bu, Yixuan Wang, Interaction and protection mechanism between li@C60 and nucleic acid bases (NABs): Performance of PM6-DH2 on noncovalent interaction of NABs-Li@C60, J. Comp. Chem., 33, 490 (2012) http://onlinelibrary.wiley.com/doi/10.1002/jcc.22881/abstract

20 Cheng Cheng, Li Sheng, Zesheng Li, Is it possible to synthesize organic Ar compound? a theoretical study, Mol. Phys., 110, 298 (2012) http://www.tandfonline.com/doi/abs/10.1080/00268976.2011.644342

21 Xiaoyan Li, Jie Sun, Lingpeng Meng, Yanli Zeng, Shijun Zheng, Comparative study on the Al–Al multiple bond in Na2[Arx′AlAlArx′] and H2[Arx′AlAlArx′] (Arx′ = C6H3-2, 6-(C6H5)2), Theor. Chem. Acc., 131, 1116 (2012) http://www.springerlink.com/content/33326p843h756t05

22 Qingzhong Li, Ran Li, Xiaofeng Liu, Wenzuo Li, Jianbo Cheng, Pnicogen-Hydride Interaction between FH2X (X = P and As) and HM (M = ZnH, BeH, MgH, Li, and Na), J. Phys. Chem. A, 116, 2547 (2012)http://pubs.acs.org/doi/abs/10.1021/jp211435b

23 Yifang Ouyang, Peng Wang, Peng Xiang, Hongmei Chen, Yong Du, Density-functional theory study of Aln and Aln?1Mg (n = 2–17) clusters, Comp. Theo. Chem., 984, 68 (2012) http://www.sciencedirect.com/science/article/pii/S2210271X12000266

24 Dongdong Qi, Lijuan Zhang, Luyang Zhao, Xue Cai, Jianzhuang Jiang, A Special Conjugated Model around sp3 Carbon Atoms: Density Functional Theory Study on the Homoaromatic Electron Delocalization and Their Applications of Benzofused Tetra(triptycene)porphyrins, ChemPhysChem, 13, 2046 (2012) http://onlinelibrary.wiley.com/doi/10.1002/cphc.201200076/abstract

25 Xinying Li, Xiuying Cheng, Xue Cao, Quantum chemical topology investigation on structure, electronic properties and interaction of CuNg n + (n = 1–3, Ng = He, Ne), Struct. Chem., 23, 1831 (2012) http://www.springerlink.com/content/04456n3065547254/

26 Likai Yan, Shizheng Wen, Jianping Wang, Zhongmin Su, Influence of the central atom on the electronic properties of Lindqvist polyoxometalates, Comp. Theo. Chem., 988, 1 (2012) http://www.sciencedirect.com/science/article/pii/S2210271X12000667

27 Meiyuan Guo, Rongxing He, Yulan Dai, Wei Shen, Ming Li, Electron-Deficient Pyrimidine Adopted in Porphyrin Sensitizers: A Theoretical Interpretation of π-Spacers Leading to Highly Efficient Photo-to-Electric Conversion Performances in Dye-Sensitized Solar Cells, J. Phys. Chem. C, 116, 9166 (2012) http://pubs.acs.org/doi/abstract/10.1021/jp2109829

28 Huiying Xu, Wei Wang, Xiangyang Xu, Molecular Recognition of Pyromellitic Imide-azacyclophane to Organic Pollutant, Chinese J. Struct. Chem., 4, 591 (2012) http://159.226.150.102/qikan/Cpaper/zhaiyao.asp?bsid=15240

29 Yunfang Yang, Guijuan Cheng, Jun Zhu, Xinhao Zhang, Shigeyoshi Inoue, Yundong Wu, Silicon-Containing Formal 4π-Electron Four-Membered Ring Systems: Antiaromatic, Aromatic, or Nonaromatic?, Chem.-Eur. J., 18, 7516 (2012)
http://onlinelibrary.wiley.com/doi/10.1002/chem.201103443/abstract

30 Xinying Li, Xue Cao, Yusheng Wang, Structure, Electronic Properties and Interaction of MRn n+ (n = 1–3, M = Cu, Ag and Au) Clusters: Ab Initio Calculations, J. Clust. Sci., (2012) http://www.springerlink.com/content/163787616k191011/

31 Dongdong Qi, Lijuan Zhang, Liang Wan, Luyang Zhao, Jianzhuang Jiang, Design of A Universal Reversible Bi-directional Current Switch Based on Fullerene-Phthalocyanine Supramolecular System, J. Phys. Chem. A, 116, 6785 (2012) http://pubs.acs.org/doi/abs/10.1021/jp303804v

32 Yuanyuan Qiao, Huizhe Jia, Weak Interaction and ADMET Prediction for Methocarbamol Salts, In: The 28th Chinese Chemical Society Congress (2012) http://cpfd.cnki.com.cn/Article/CPFDTOTAL-ZGHY201204014035.htm

33 Z. Liu, π-Stacked organic molecular crystals under electric fields as viable storage media for molecular hydrogen, Int. J. Hydrogen Energ., 37, 11842 (2012)http://www.sciencedirect.com/science/article/pii/S0360319912011779

34 Dongdong Qi, Lijuan Zhang, Jianzhuang Jiang, Toward Panchromatic Organic Functional Molecules: Density Functional Theory Study on the Nature of the Broad UV-Visible-NIR Spectra of Substituted Tetra(azulene)porphyrins, J. Mol. Graph. Model., 38, 304 (2012) http://www.sciencedirect.com/science/article/pii/S1093326312000721?v=s5

35 A V Verkhovtsev, R G Polozkov, V K Ivanov, A V Korol, A V Solov'yov, Hybridization-related correction to the jellium model for fullerenes, J. Phys. B: At. Mol. Opt. Phys., 45, 215101 (2012) http://arxiv.org/pdf/1206.5105.pdf

36 Afshan Mohajeri, Imaneh Baresh, Mojtaba Alipour, Prediction and characterization of halogen–hydride interaction in CunHn···ClC2Z and CunH···ClC2Z complexes (n = 2–5; Z = H, F, CH3), Struct. Chem. (2012) http://www.springerlink.com/content/k165g64n52032807

37 HongYan He, YanZhen Zheng, Hui Chen, XiaoChun Zhang, XiaoQian Yao, SuoJiang Zhang, Computational studies of the structure and cation-anion interactions in 1-ethyl-3-methylimidazolium lactate ionic liquid, Sci. China. Chem., 55, 1548 (2012) http://www.springerlink.com/content/048g58h475881g2w

38 Rongyi Huang, Rongbin Du, Guangxiang Liu, Xiuqin Zhao, Shiyong Ye, Genhua Wu, A Combined Experimental and Theoretical Approach to the Study of Hydrogen Bond Interaction in the Binary Mixture of N-methylimidazole with Water, J. Chem. Thermodyn., 55, 60 (2012) http://www.sciencedirect.com/science/article/pii/S0021961412002479

39 Ju-Hyung Kim, Kazukuni Tahara, Jaehoon Jung, Steven De Feyter, Yoshito Tobe, Yousoo Kim, Maki Kawai, Ordering of Molecules with π-Conjugated Triangular Core by Switching Hydrogen Bonding and van der Waals Interactions, J. Phys. Chem. C, 116, 17082 (2012) http://pubs.acs.org/doi/abs/10.1021/jp3048949

40 Ahmet Tokatl?, Salih Akyürekli, Aromatic character of fluorinated pyridines, Struct. Chem. (2012), http://www.springerlink.com/content/fg17771667832158

41 Jingmei Wang, Zhiming Li, Quanrui Wang, Fenggang Tao, A DFT study on the mechanisms for the cycloaddition reactions between 1?aza-2-azoniaallene cations and acetylenes, J. Mol. Model. (2012), http://www.springerlink.com/content/790076561647v184/

42 Tian Lu, Feiwu Chen, Quantitative analysis of molecular surface based on improved Marching Tetrahedra algorithm, J. Mol. Graph. Model., 38, 314 (2012), http://www.sciencedirect.com/science/article/pii/S1093326312000903

43 Adrian-Radu Popescu, Isabel Rojo, Francesc Teixidor, Reijo Sillanp??, Mikko M. H?nninen, Clara Vi?as, Chelation of a proton by oxidized diphosphines, J. Organomet. Chem. (2012) http://www.sciencedirect.com/science/article/pii/S0022328X1200407X

44 Athanassios C. Tsipis, Dimitrios N. Gkarmpounis, Probing the electronic structure, chemical bonding, and excitation spectra of CuE+/0/? (E = 14 group element) diatomics employing DFT and ab initio methods, J. Comp. Chem., 33, 2318 (2012) http://onlinelibrary.wiley.com/doi/10.1002/jcc.23065/abstract

45 RongLin Zhong, HongLiang Xu, ShiLing Sun, YongQing Qiu, ZhongMin Su, The Excess Electron in a Boron Nitride Nanotube: Pyramidal NBO Charge Distribution and Remarkable First Hyperpolarizability, Chem.-Eur. J., 18, 11350 (2012) http://onlinelibrary.wiley.com/doi/10.1002/chem.201201570/abstract

46 WeiLi Li, Constantin Romanescu, Tian Jian, LaiSheng Wang, Elongation of Planar Boron Clusters by Hydrogenation: Boron Analogues of Polyenes, J. Am. Chem. Soc., 134, 13228 (2012) http://pubs.acs.org/doi/abs/10.1021/ja305744a

47 Luyang Zhao, Dongdong Qi, Ming Bai, Xue Cai, Electronic structures, spectroscopic properties, and reaction activities of porphyrins with alkali metal ions: density functional theory approach to the central metal effects, J. Porphyr. Phthalocya., 16, 927 (2012) http://www.worldscientific.com/doi/abs/10.1142/S1088424612501039

48 David Vega, Yosslen Aray, Jesús Rodríguez, C library for topological study of the electronic charge density, J. Comp. Chem., 33, 2526 (2012) http://onlinelibrary.wiley.com/doi/10.1002/jcc.23083/abstract

49 Pere Miró, Jie Ling, Jie Qiu, Peter C. Burns, Laura Gagliardi, Christopher J. Cramer, Experimental and Computational Study of a New Wheel-Shaped {[W5O21]3[(UVIO2)2(μ-O2)]3}30– Polyoxometalate, Inorg. Chem., 51, 8784 (2012) http://pubs.acs.org/doi/abs/10.1021/ic3005536

50 JunLing Jin, HaiBin Li, Yun Geng, Yong Wu, YuAi Duan, ZhongMin Su, Theoretical Insight into the Origin of Large Stokes Shift and Photophysical Properties of Anilido-Pyridine Boron Difluoride Dyes, ChemPhysChem, 13, 3714 (2012) http://onlinelibrary.wiley.com/doi/10.1002/cphc.201200384/abstract
51 BianPeng Wu, MeiLi Pang, TingFeng Tan, JiBen Meng, “Abnormal” Bromination Reaction Selectivity of 5-Diarylamino-2-methylbenzo[b] thiophene Caused by a “Non-planar” Conjugated Model: Synthesis and Theory Calculation, J. Mol. Struct., 1032, 126 (2012) http://www.sciencedirect.com/science/article/pii/S0022286012007399

52 Vasiliki Dokorou, Constantinos J Milios, Athanasios Tsipis, Matti Haukka, Peter G. Weidler, Annie K Powell, George E. Kostakis, Pseudopeptidic ligands: Exploring the self-assembly of isopthaloylbisglycine (H2IBG) and divalent metal ions, Dalton Trans. (2012) http://pubs.rsc.org/en/Content/ArticleLanding/2012/DT/c2dt31383a#!divAbstract

53 Fang Wang, Hongchen Du, Hui Liu, Xuedong Gong, Hydrogen-Bonding Interactions and Properties of Energetic Nitroamino1,3,5triazine-Based Guanidinium Salts: DFT-D and QTAIM Studies, Chem-Asian J., 7, 2577 (2012) http://onlinelibrary.wiley.com/doi/10.1002/asia.201200450/abstract

54 R. Ruberto, G. Pastore, A. S. Ozen, Z. Akdeniz, M. P. Tosi, Static and dynamic structure of monomers, dimers and trimers of HgCl2 from density-functional calculations, Eur. Phys. J. D, 66, 229 (2012), http://www.springerlink.com/content/45131663842144km

55 Wenwen Cui, Cheng Wang, Jingling Shao, Xiaolei Zhu, On the structures, stabilities, and potential energy surfaces of planar BnN (n=1～6) clusters, Comput. Theor. Chem. (2012) http://www.sciencedirect.com/science/article/pii/S2210271X12004422

56 Xiaoyan Li, Jie Sun, Zheng Sun, Yanli Zeng, Shijun Zheng, Lingpeng Meng, Electron Structure of Arx′ZnZnArx′ (Arx′ = C6H3-2, 6-(C6H5)2) Determined from ELF and NBO Data: Effects of Hydrogen/Sodium Atoms on Zn–Zn Interactions, Organometallics, 31, 6582 (2012) http://pubs.acs.org/doi/abs/10.1021/om300587e

57 Yang Yang, Two-Center Two-Electron Covalent Bonds with Deficient Bonding Densities, J. Phys. Chem. A, 116, 10150 (2012) http://pubs.acs.org/doi/abs/10.1021/jp304420c

58 Xinying Li, Interaction between coinage metal cations M(II) and Xe: CCSD(T) study of MXen2+(M = Cu, Ag, and Au, n = 1–6), J. Chem. Phys., 137, 124301 (2012) http://jcp.aip.org/resource/1/jcpsa6/v137/i12/p124301_s1

59 Athanassios C. Tsipis, Loading Aromatic Six-Membered Carbocyclic Rings with Coinage Metals: Aromatic Metalated Benzenes C6M6 and 1,3,5-C6H3M3 (M = Cu, Ag, Au) Exhibiting Intriguing Properties, Organometallics, 31, 7206 (2012) http://pubs.acs.org/doi/abs/10.1021/om3007695

60 Shuwei Tang et al., Electronic structures and optical properties of the IPR-violating C60X8 (X=H, F, and Cl) fullerene compounds: A computational study, Phys. Chem. Chem. Phys. (2012) http://pubs.rsc.org/en/Content/ArticleLanding/2012/CP/c2cp42134h

61 Xiaorui Liu, Chunxiang Chen, Rongxin He, Wei Shen, Ming Li, Theory design of two polymer donors for organic heterojunction solar cells, Acta Chim. Sin. (2012) http://sioc-journal.cn/Jwk_hxxb/CN/abstract/abstract341679.shtml

62 Wenming Sun and Rosa Di Felice, The Nature of the Interaction between Natural and Size-Expanded Guanine with Gold Clusters: A DFT Study, J. Phys. Chem. C (2012)http://pubs.acs.org/doi/abs/10.1021/jp3079277

63 Athanassios C. Tsipis, George N. Gkekas, Shedding light on the bonding, photophysical and magnetotropic properties of triangular Pt3 complexes and their “open-face” TlPt3 half-sandwiches, Dalton Trans. (2012) http://pubs.rsc.org/en/Content/ArticleLanding/2012/DT/c2dt32507a

64 Wei Gao, Jiqing Jiao, Huajie Feng, Xiaopeng Xuan, Liuping Chen, Natures of benzene-water and pyrrole-water interactions in the forms of σ and π types: theoretical studies from clusters to liquid mixture, J. Mol. Model. (2012) http://link.springer.com/article/10.1007%2Fs00894-012-1659-x?LI=true#

65 Wenkai Tian, Xin Huang, Qingzhong Li, Wenzuo Li, Jianbo Cheng, Baoan Gong, Effect of superalkali substituents on the strengths and properties of hydrogen and halogen bonds, J. Mol. Model. (2012) http://link.springer.com/article/10.1007%2Fs00894-012-1685-8?LI=true#

66 Pinggui Yi, Zhengjun Liu, Zhaoxu Wang, Xianyong Yu, Jiming Zhou, Bo Hou, Qingzhong Li, Effect of metal cations Li+, Na+, K+, Be2+, Mg2+, and Ca2+ on the structure of 2-(3′-hydroxy-2′-pyridyl)benzoxazole: A theoretical investigation, Int. J. Quantum Chem. (2013) http://onlinelibrary.wiley.com/doi/10.1002/qua.24286/full

67 RongYi Huang, Heng Xu, ShiYong Ye, et al., Modulating the structures of copper(I) cyanide coordination polymers by rigid bis(imidazole) ligands and solvents: an experimental and theoretical study, J. Mol. Struct. (2013) http://www.sciencedirect.com/science/article/pii/S002228601201112X

68 Yulan Dai, Meiyuan Guo, Jingdong Peng, et al., Noncovalent Interaction and Its Influence on Excited-state Behavior: A Theoretical Study on the Mixed Coaggregates of Dicyanonaphthalene and Pyrazoline, Chem. Phys. Lett. (2013) http://www.sciencedirect.com/science/article/pii/S000926141201367X

69 Cheng Wang, Wenwen Cui, Jingling Shao, Xiaolei Zhu, Xiaohua Lu, Exploration on stability, aromaticity, and potential energy surface of planar BnC2 (n=3～8), Comp. Theor. Chem. (2013) http://www.sciencedirect.com/science/article/pii/S2210271X12006160

70 Wenli Zou, Davood Nori-Shargh, James E. Boggs, On the Covalent Character of Rare Gas Bonding Interactions: A New Kind of Weak Interaction, J. Phys. Chem. A (2013) http://pubs.acs.org/doi/abs/10.1021/jp3104535

71 Andrew Kerridge, A RASSCF study of free base, magnesium and zinc porphyrins: accuracy versus efficiency, Phys. Chem. Chem. Phys. (2013) http://pubs.rsc.org/en/Content/ArticleLanding/2012/CP/c2cp43982d

72 Athanassios C. Tsipis, Alexandros V. Stalikas, Face-to-Face Stacks of Trinuclear Gold(I) Trihalides with Benzene, Hexafluorobenzene, and Borazine: Impact of Aromaticity on Stacking Interactions, Inorg. Chem. (2013) http://pubs.acs.org/doi/abs/10.1021/ic302353t

73 Jieping Zhu, Synthesis of 3,3-Disubstituted Oxindoles by One-pot Integrated Br?nsted Base-catalyzed Trichloroacetimidation of 3-Hydroxyoxindoles and Br?nsted acid-catalyzed Nucleophilic Substitution Reaction, Org. Biomol. Chem. (2013) http://pubs.rsc.org/en/content/articlelanding/2012/ob/c2ob27196f

74 Devendra Mani, Elangannan Arunan, Microwave Spectroscopic and Atoms in Molecules Theoretical Investigations on the ArPropargyl Alcohol Complex: ArHO, Arπ, and ArC Interactions, ChemPhysChem (2013) http://onlinelibrary.wiley.com/doi/10.1002/cphc.201200760/abstract

75 Ke Zhou, Theoretical studies on the pentaatomic planar tetracoordinate carbon molecules CGa3Si and CGa3Si?, Comp. Theor. Chem. (2013) http://www.sciencedirect.com/science/article/pii/S2210271X13000066

76 Xuan Yang, Linfeng Gan, Lei Han, Erkang Wang, Jin Wang, High-Yield Synthesis of Silver Nanoclusters Protected by DNA Monomers and DFT Prediction of their Photoluminescence Properties, Angew. Chem. Int. Edit. (2013) http://onlinelibrary.wiley.com/doi/10.1002/anie.201205929/abstract

77 Shizheng Wen, Guochun Yang, Likai Yan, Haibin Li, Zhongmin Su, Theoretical Study on the Rectifying Performance of Organoimido Derivatives of Hexamolybdates, ChemPhysChem, 14, 610 (2013) http://onlinelibrary.wiley.com/doi/10.1002/cphc.201200770/abstract

78 Qiang Wang, Xuefeng Wang, Infrared Spectra of NgBeS (Ng = Ne, Ar, Kr, Xe) and BeS2 in Noble Gas Matrices, J. Phys. Chem. A (2013) http://pubs.acs.org/doi/abs/10.1021/jp311901a

79 DaSong Yang, YouLi Zhang, WeiBing Peng, etc., Jatropholane-Type Diterpenes from Euphorbia sikkimensis, J. Nat. Prod. (2013) http://pubs.acs.org/doi/abs/10.1021/np300799n

80 Pinggui Yi, Bo Hou, Zhaoxu Wang, Zhengjun Liu, Xianyong Yu, Baiyuan Xu, Study on the Aromaticity of Heterobenzenes C5H5X (X＝N, P, As, Sb, Bi) by Nucleus Independent Chemical Shifts (NICS) and Isomerization Stabilization Energies (ISE), Acta Chim. Sinica, 71, 126 (2013) http://sioc-journal.cn/Jwk_hxxb/CN/10.6023/A12090716

81 Igor L. Fedushkin, Olga V. Markina, Anton N. Lukoyanov, et al. Boron Complexes of Redox-Active Diimine Ligand, Dalton Trans. (2013) http://pubs.rsc.org/en/content/articlelanding/2013/dt/c3dt33055a

82 Juan Forniés, Consuelo Fortu?o, Susana Ibá?ez, etc., Synthesis and Reactivity of the Unsaturated Trinuclear Phosphanido Complex (C6F5)2Pt(μ-PPh2)2Pt(μ-PPh2)2Pt(PPh3), Inorg. Chem. (2013) http://pubs.acs.org/doi/abs/10.1021/ic3021639

83 Xiaoyan Li, Suhong Huo, Yanli Zeng, Zheng Sun, Shijun Zheng, Lingpeng Meng, Metal?Metal and Metal?Ligand Bonds in (η5?C5H5)2M2 (M = Be, Mg, Ca, Ni, Cu, Zn), Organometallics (2013) http://pubs.acs.org/doi/abs/10.1021/om301110j

84 Xiaojun Li, Kehe Su, Xiaohui Yang, Limei Song, Liming Yang, Size-selective effects in the geometry and electronic property of bimetallic Au-Ge nanoclusters, Comp. Theor. Chem. (2013) http://www.sciencedirect.com/science/article/pii/S2210271X13000443

85 G. Arivazhagan, R. Shanmugam, A. Elangovan, A probe on the intermolecular forces in diisopropyl ether–n-butyric acid mixture by dielectric, FTIR studies and quantum chemical calculations, Spectrochim. Acta A, 105, 102 (2013)http://www.sciencedirect.com/science/article/pii/S1386142512012334

86 Актуальные проблемы органического синтеза и анализа (in Russian, the title in English may be "Actual problems of organic synthesis and analysis") // Екатеринбург: УрО РАН; издательство АМБ, 2012. 238 с. ISBN 987-5-8057-0832-0 http://www.ios.uran.ru/files/pdfs/987-5-8057-0832-0.pdf

87 Bojana D. Ostoji?, Slobodan Mi?i?, Dragana S. ?or?evi?, A theoretical study of conformational flexibility, magnetic properties, and polarizabilities of trimethylnaphthalenes
, Int. J. Quantum Chem. (2013) http://onlinelibrary.wiley.com/doi/10.1002/qua.24414/abstract

88 Tingting Zhang, Zhi Tian, Liyan Zhu, Xiuyun Zhang, Qian Chen, Jinlan Wang, Theoretical Investigations on Structural, Electronic, and Magnetic Properties of TM2Np2 (Np = Naphthalene, TM = Sc - Ni) Sandwich Clusters, Comp. Theor. Chem. (2013) http://www.sciencedirect.com/science/article/pii/S2210271X1300090X

89 PengCheng Wang, ZhouShuo Zhu, JianXu, XueJin Zhao, Ming Lu, Theoretical study of the thermodynamic and burning properties of oxygen-rich hydrazine derivatives—green and powerful oxidants for energetic materials, J. Mol. Model. (2013) http://link.springer.com/article/10.1007/s00894-013-1792-1#

90 WenKai Tian, Qin Miao, QingZhong Li, WenZuo Li, JianBo Cheng, Superalkali Li3M (M = Cl, Br, I) as a Lewis base in halogen bonding: A heavier halogen is a stronger Lewis base than a lighter halogen, Comp. Theor. Chem. (2013) http://www.sciencedirect.com/science/article/pii/S2210271X13000960

91 Hong-hua Cui, Chengneng Chen, Efficient Photo-driven Hydrogen Evolution by Binuclear Nickel Catalysts of Different Coordination in Noble-metal-free Systems, Dalton Trans. (2013) http://pubs.rsc.org/en/content/articlelanding/2013/dt/c3dt50140j

92 Robert Ponec, Pavel Beran, On the Mechanism of Dihydrogen Activation by Frustrated Lewis Pairs. Insights from the Analysis of Domain Averaged Fermi Holes and Generalized Population Analysis, J. Phys. Chem. A (2013) http://pubs.acs.org/doi/abs/10.1021/jp4017932

93 Tian Lu, Feiwu Chen, Bond Order Analysis Based on Laplacian of Electron Density in Fuzzy Overlap Space, J. Phys. Chem. A, 117, 3100 (2013) http://pubs.acs.org/doi/abs/10.1021/jp4010345

94 Angeline Vedha Swaminathan, Vijay Solomon Rajadurai, Venuvanalingam Ponnambalam, On the Nature of Hypercoordination in Dihalogenated Perhalocyclohexasilanes, J. Phys. Chem. A (2013) http://pubs.acs.org/doi/abs/10.1021/jp401210c

95 Athanasios Tsipis, George N. Gkekas, The molecular, electronic, bonding, and photophysical features of the (c-Pt3)Tl(c-Pt3)+ inorganic metallocenes, Dalton. Trans. (2013) http://pubs.rsc.org/en/content/articlelanding/2013/dt/c3dt50718a

96 Arne Wagner, Elisabeth Kaifer, Hans-J?rg Himmel, Bonding in Diborane–Metal Complexes: A Quantum-Chemical and Experimental Study of Complexes Featuring Early and Late Transition Metals, Chem.-Eur. J., 19, 17 (2013) http://onlinelibrary.wiley.com/doi/10.1002/chem.201300348/abstract

97 Li-Ping Ding, Xiao-Yu Kuang, Peng Shao, Ming-Min Zhong, Evolution of the structure and electronic properties of neutral and anion FeSnμ (n = 1-7, μ = 0, -1) clusters: a comprehensive analysis, J. Alloy. Compd. (2013) http://www.sciencedirect.com/science/article/pii/S0925838813009031

98 Zhong-Ning Chen, Jia Li, Jin-Yun Wang, Sensitized EuIII Luminescence through Energy Transfer from PtM2 (M = Ag or Au) Alkynyl Chromophore in PtM2Eu2 Heteropentanuclear Complexes, J. Mat. Chem. C (2013) http://pubs.rsc.org/en/content/articlelanding/2013/tc/c3tc30474d

99 Yu-Ai Duan, Yun Geng, Hai-Bin Li, Jun-Ling Jin, Yong Wu, Zhong-Min Su, Theoretical characterization and design of small molecule donor material containing naphthodithiophene central unit for efficient organic solar cells, J. Comp. Chem. (2013) http://onlinelibrary.wiley.com/doi/10.1002/jcc.23298/abstract

100 Mei-Ju Wei, De-Qiang Jia, Fei-Wu Chen, Geometric Structures, Excitation Energies and Dipole Moments of the Ground and Excited States of TiO2, Acta Phys. -Chim. Sin. (2013) http://www.whxb.pku.edu.cn/EN/abstract/abstract28447.shtml

101 Peng Li, Wenxia Niu, Xiaofeng Tian, Tao Gao, Hongyan Wang, Ab Initio Molecular Dynamics Study of the Reaction of U and U2 with H2O in the Gas Phase: Direct Classical Trajectory Calculations, J. Phys. Chem. A (2013) http://pubs.acs.org/doi/abs/10.1021/jp4006247

102 Sergio Manzetti, Tian Lu, The geometry and electronic structure of Aristolochic acid: possible implications for a frozen resonance, J. Phys. Org. Chem., 26, 473 (2013) http://onlinelibrary.wiley.com/doi/10.1002/poc.3111/abstract

103 Mikael P. Johansson, Marcel Swart, Intramolecular Halogen–Halogen Bonds?, Phys. Chem. Chem. Phys (2013) http://pubs.rsc.org/en/content/articlelanding/2013/cp/c3cp50962a/

104 Huiying Xu, Wei Wang, Jianwei Zou, Theoretical Study of Pnicogen Bonding Interactions between PH2X and Five-membered Heterocycles, Acta Chim. Sin. (2013) http://sioc-journal.cn/Jwk_hxxb/CN/abstract/abstract342115.shtml

105 Xiaogang Han, Yi Liao, The application of Gaussian and Multiwfn softwares in structural chemistry teaching, J. Capital. Normal Univ., 33, 23 (2012) http://www.cnki.com.cn/Article/CJFDTotal-SDSX201205005.htm

106 Meimei An, Xiaodong Li, Investigation on the reactivity properties of benzotriazole (BTA) in bronze cultural relics protection, J. Mol. Sci, 28, 462 (2012) http://mall.cnki.net/magazine/Article/FZKB201206004.htm

107 Li Xinying, Ma Xingping, Chemical bond between Cu(II) and Rn: ab initio study of CuRn n 2+ (n = 1–6) by coupled cluster method, Struct. Chem. (2013) http://link.springer.com/article/10.1007/s11224-013-0285-2#

108 Guangyao Zhou, Quantum Chemical Study of the Role of the van der Waals Interaction (1), J. Adv. Phys. Chem., 2, 21 (2013) http://www.hanspub.org/Journal/PaperInformation.aspx?paperID=11755#abstract

109 Jun-Ling Jin, Hai-Bin Li, Tian Lu, Yu-Ai Duan, Yun Geng, Yong Wu, Zhong-Min Su, Density functional studies on photophysical properties and chemical reactivities of the triarylboranes: effect of the constraint of planarity, J. Mol. Model. (2013) http://link.springer.com/article/10.1007%2Fs00894-013-1845-5

110 Longhua Yang, Hongming Wang, Ning Zhang, Sanguo Hong, The reduction of carbon dioxide in iron biocatalyst catalytic hydrogenation reaction: A theoretical study, Dalton Trans. (2013) http://pubs.rsc.org/en/content/articlelanding/2013/dt/c3dt50337b

111 Huidong Li, Hao Feng, Weiguo Sun, R. Bruce King, Henry F. Schaefer III, Extreme Metal Carbonyl Back Bonding in Cyclopentadienylthorium Carbonyls Generates Bridging C2O2 Ligands by Carbonyl Coupling, Inorg. Chem. (2013) http://pubs.acs.org/doi/abs/10.1021/ic400797b

112 Wenwen Cui, Cheng Wang, Jingling Shao, Xiaolei Zhu, Geometry, stability, and isomerization of BnN2 (n = 1?6) isomers, Int. J. Quantum Chem. (2013) http://onlinelibrary.wiley.com/doi/10.1002/qua.24443/abstract

113 Sudip Pan, Said Jalife, R. Mahesh Kumar, Venkatesan Subramanian, Gabriel Merino, Pratim K. Chattaraj, Structure and Stability of (NG)nCN3Be3 Clusters and Comparison with (NG)BeY0/, ChemPhysChem (2013) http://onlinelibrary.wiley.com/doi/10.1002/cphc.201300357/abstract

114 Cheng Wang, Wenwen Cui, Jingling Shao, Xiaolei Zhu, Xiaohua, Exploration on the structure, stability, and isomerization of planar CnB5 (n= 1? 7) clusters, Int. J. Quantum Chem. (2013) http://onlinelibrary.wiley.com/doi/10.1002/qua.24491/abstract

115 Devendra Mani, E Arunan, The X-C???Y (X=O/F, Y=O/S/F/Cl/Br/N/P) 'carbon bond' and hydrophobic interactions, Phys. Chem. Chem. Phys. (2013) http://pubs.rsc.org/en/content/articlelanding/2013/cp/c3cp51658j

116 Yanhua Wang, Weihong Wu, Yingtao Liu, Yunxiang Lu, Influence of transition metal coordination on halogen bonding: CSD survey and theoretical study, Chem. Phys. Lett. (2013) http://www.sciencedirect.com/science/article/pii/S0009261413007604

117 Rong-Yi Huang, Chen Xue, Zhu-Qinq Wang, Heng Xu, Gen-Hua Wu, Shi-Yong Ye, In situ hydrothermal synthesis of a twofold entangled coordination network based on tetranuclear zinc(II) clusters: An experimental and theoretical study, Inorg, Chim. Acta (2013) http://www.sciencedirect.com/science/article/pii/S0020169313003472

118 Mohammad Solimannejad and Masumeh Malekani, Substituent Effects on the Cooperativity of Halogen Bonding, J. Phys. Chem. A (2013) http://pubs.acs.org/doi/abs/10.1021/jp405211p

119 HOU Ruo-Bing, TANG Zong-Xiang, FAN You-Jun, YI Xiang-Hui, WANG Bei-Bei, SUN Yan-Li1, Radicals Created from the Reactions of 2'-deoxyadenosine 5'-monophosphate with Hydroxyl Radical, Acta Phys. Chim. Sin. (2013) http://www.whxb.pku.edu.cn/EN/abstract/abstract28531.shtml

120 Hippolachnin A, a New Antifungal Polyketide from the South China Sea Sponge Hippospongia lachne, Shu-Juan Piao, Yun-Long Song, Wei-Hua Jiao, et al., Org. Lett. (2013) http://pubs.acs.org/doi/abs/10.1021/ol400933x?journalCode=orlef7

121 Li-Hong Zhao, Jun-Ying Wen, Wei Zhao, Wen-Juan Ruan, Fei Xin Ying-Hui Zhang, Density functional theory study on the influence of pyrrolidine substituent of C60 bisadduct on its supramolecular interaction with porphine, Chem. Phys. (2013) http://www.sciencedirect.com/science/article/pii/S0301010413002711

122 Xiaorui Liu, Rongxing He, Wei Shen, Ming Li, Molecular design of donor-acceptor conjugated copolymers based on C-, Si- and N-bridged dithiophene and thienopyrroledione derivatives units for organic solar cells, J. Power Sources (2013) http://www.sciencedirect.com/science/article/pii/S0378775313011440

123 Yuting Chen, Dongdong Qi, Luyang Zhao, Wei Cao, Chunhua Huang, Jianzhuang Jiang, Boron–Phenylpyrrin Dyes: Facile Synthesis, Structure, and pH-Sensitive Properties, Chem.-Eur. J. (2013) http://onlinelibrary.wiley.com/doi/10.1002/chem.201203345/abstract

124 Dongdong Qi and Jianzhuang Jiang, The Electronic Structures and Charge Transfer Properties of Tetra(naphthalene-dione)porphyrins and Tetra(naphthalene-dithione)porphyrins as Dye-Sensitized Solar Cell Skeleton, Int. J. Quantum. Chem. (2013) http://onlinelibrary.wiley.com/doi/10.1002/qua.24517/abstract

125 Ehsan Shakerzadeh, Elham Tahmasebi, Mohsen Oftadeh, The impact of intramolecular H-bonding on the aromatic character of substituted penta-fulvenes, Comp. Theory Chem. (2013) http://www.sciencedirect.com/science/article/pii/S2210271X13001850

126 Hu-Min Wen, Jin-Yun Wang, Bin Li, Li-Yi Zhang, Chang-Neng Chen, Zhong-Ning Chen, Phosphorescent Square-Planar Platinum-(II) Complexes of 1,3-Bis(2-pyridylimino)-isoindoline with a Monodentate Strong-Field Ligand, Eur. J. Inorg. Chem. (2013)http://onlinelibrary.wiley.com/doi/10.1002/ejic.201300622/abstract

127 Xiaorui Liu, Rongxing He, Wei Shen, Ming Li, Theoretical design of donor-acceptor conjugated copolymers based on furo-, thieno-, and selenopheno3,4-c thiophene-4,6-dione and benzodithiophene units for organic solar cells, J. Mol. Model. (2013) http://link.springer.com/article/10.1007/s00894-013-1939-0#

128 Qi Zhang, Hai-Zhu Yu, Yao Fu, Mechanistic Study of Palladium-Catalyzed Chemoselective C(sp3)–H Activation of Carbamoyl Chloride, Organometallics (2013) http://pubs.acs.org/doi/abs/10.1021/om400370v

129 Kasper Mackeprang, Sidsel D. Schr?der, Henrik G. Kjaergaard. Weak intramolecular OH?π?π hydrogen bonding in methallyl- and allyl-carbinol, Chem. Phys. Lett. (2013) http://www.sciencedirect.com/science/article/pii/S0009261413009299

130 Weihong Wu, Yunxiang Lu, Yingtao Liu, Haiying Li, Changjun Peng, Honglai Liu, Weiliang Zhu, Weak energetic effects between X- and X-N halogen bonds: CSD search and theoretical study, Chem. Phys. Lett. (2013) http://www.sciencedirect.com/science/article/pii/S0009261413009391

131 Shuping Huang, Qisheng Zhang, Yoshihito Shiota, Tetsuya Nakagawa, Kazuhiro Kuwabara, Kazunari Yoshizawa, Chihaya Adachi, Computational Prediction for Singlet- and Triplet-Transition Energies of Charge-Transfer Compounds, J. Chem. Theory Comput. (2013) http://pubs.acs.org/doi/abs/10.1021/ct400415r

132 Xinying Li, Dawei Zhang, Noble gas-coinage metal interactions of (AuRn+)n (n = 1–3) series: ab initio calculations, Euro. Phys. J. D (2013) http://link.springer.com/article/10.1140/epjd/e2013-40033-6#

133 Weilu Ding, Dong Mei Wang, geng zhiyuan, XiaoLing Zhao, YunFeng Yan, Molecular Engineering of Indoline-Based D-A-π-A Organic Sensitizers Towards High Efficiency Performance From First Principles Calculations, J. Phys. Chem. C (2013)http://pubs.acs.org/doi/abs/10.1021/jp402645h

134 Bao-hui Li, Wen-jing Shi, Fu-de Ren, A B3LYP and MP2 theoretical investigation on the cooperativity effect between the X–H H–M (X=F, Cl, Br; M=Li, Na, K) dihydrogen-bonding and H–M π interactions involving C6H6, Comp. Theor. Chem. (2013) http://www.sciencedirect.com/science/article/pii/S2210271X13003137

135 E. Kose, A. Atac, M. Karabacak, P.B. Nagabalasubramanian, A.M. Asirid, S. Periandy, FT-IR and FT-Raman, NMR and UV spectroscopic investigation and hybrid computational (HF and DFT) analysis on the molecular structure of mesitylene, Spectrochim. Acta A (2013) http://www.sciencedirect.com/science/article/pii/S1386142513008184

136 Yuyang Zhu, Cynthia S. Day, Lin Zhang, Katarina J. Hauser, Amanda C. Jones, A Unique Au–Ag–Au Triangular Motif in a Trimetallic Halonium Dication: Silver Incorporation in a Gold(I) Catalyst, Chem. Eur. J (2013) http://onlinelibrary.wiley.com/doi/10.1002/chem.201302152/abstract

137 Fei Chen, Congzhi Wang, Weiqun Shi, Miao Zhang, Cai-Ming Liu, Yuliang Zhao, Zhifang Chai, Two New Uranyl Fluoride Complexes with U(VI)=O-Alkali (Na, Cs) Interactions: Experimental and Theoretical Studies, CrystEngComm (2013) http://pubs.rsc.org/en/content/articlelanding/2013/ce/c3ce41261j

138 Hongying Zhuo, Hong Yu, Qingzhong Li, Wenzuo Li, Jianbo Cheng, Some measures for mediating the strengths of halogen bonds with the B—B bond in diborane(4) as a unconventional halogen acceptor, Int. J. Quantum Chem. (2013) http://onlinelibrary.wiley.com/doi/10.1002/qua.24533/abstract

139 CHEN Xue-Song, LU Peng-Fei, DONG Yu-Hui, XIE Ju, Theoretical Study on Assembly Systems of Calix4pyrrole and Ions, Acta Phys. Chim. Sin. (2013) http://www.whxb.pku.edu.cn/EN/abstract/abstract28553.shtml

140 Ji Zhang, Haibin Li, Jian-Zhao Zhang, Yong Wu, Yun Geng, Qiang Fu, Zhong-Min Su, A promising anchor group for efficient organic dye sensitized solar cells with iodine-free redox shuttles: a theoretical evaluation, J. Mat. Chem. A (2013) http://pubs.rsc.org/en/Content/ArticleLanding/2013/TA/c3ta12311a

141 Xiao-Hong Li, Yong-Liang Yong, Xian-Zhou Zhang, DFT studies on a high-energy density cage compound 1, 3, 5, 7, 9, 11-hexo (N (CH3) NO2)-2, 4, 6, 8, 10, 12-hexaazatetracyclo 5, 5, 0, 0, 0 dodecane, Mol. Phys. (2013) http://www.tandfonline.com/doi/abs/10.1080/00268976.2013.829588

142 Huidong Li, Hao Feng, Weiguo Sun, Qunchao Fan, Yaoming Xie, R. Bruce King, Henry F. Schaefer, III, Bonding of Iron Tricarbonyl Units to Heptafulvene: Trimethylenemethane, Butadiene, and Allylic Coordination Modes, Organometallics (2013) http://pubs.acs.org/doi/abs/10.1021/om400641r

143 Chun-Lin Sun, Jun Li, Hong-Wei Geng, Hui Li, Yong Ai, Qiang Wang, Shan-Lin Pan, Hao-Li Zhang, Understanding the Unconventional Effects of Halogenation on the Luminescent Properties of Oligo (Phenylene Vinylene) Molecules, Chem-Asian J. (2013) http://onlinelibrary.wiley.com/doi/10.1002/asia.201300732/abstract

144 M.C. Almandoz, M.I. Sancho, S.E. Blanco, Spectroscopic and DFT study of solvent effects on the electronic absorption spectra of sulfamethoxazole in neat and binary solvent mixtures, Spectrochim. Acta A (2013) http://www.sciencedirect.com/science/article/pii/S1386142513009347

145 Minsi Xin, Xing Dai, Bolong Huang, Yan Meng, Wei Feng, Mingxing Jin, Zhigang Wang, Rui-Qin Zhang, Basis Set Effect on Defect Induced Spin Polarization of a Carbon Nanotube in
Density Functional Theory Calculations, Chem. Phys. Lett. (2013) http://www.sciencedirect.com/science/article/pii/S0009261413010993

146 Djaffar Kheffache, Hind Guemmour, Azzedine Dekhira, Ahmed Benaboura, Ourida Ouamerali, Conformational analysis and intramolecular hydrogen bonding of cis-3-aminoindan-1-ol: a quantum chemical study, J. Mol. Model. (2013) http://link.springer.com/article/10.1007/s00894-013-1989-3

147 HOU Ruo-Bing, TANG Zong-Xiang, FAN You-Jun, YI Xiang-Hui, WANG Bei-Bei, SUN Yan-Li, Radicals Created fromthe Reactions of 2’-Deoxyadenosine-5’-monophosphate with Hydroxyl Radical, Acta Phys. Chim. Sin. (2013) http://www.whxb.pku.edu.cn/EN/10.3866/PKU.WHXB201307023

148 H He, S Zhang, X Liu, J Wang, X Yao, X Zhang, Structures and hydrogen bonds of biodegradable naphthenate ionic liquids, Fluid Phase Equilibr. (2013) http://www.sciencedirect.com/science/article/pii/S0378381213005001

149 Chongyang Zhao, Hong Yan, Theoretical Study on the Interaction between the M(II)/Al-LDH(M=Zn, Mg) Layer and the Interlayer Anion 1-Anilinonaphthalene-8-Sulfonate (1,8-ANS), Material Sciences (2013) http://www.hanspub.org/Journal/PaperInformation.aspx?paperID=12318#abstract

150 Yuan-chao Li, Ya-qing Feng, Ya-ting Wang, Chen-cheng Fan, et al., Design of High-Performance Chlorine Type Dyes for Dye-Sensitized Solar Cells, Int. J. Quantum Chem. (2013) http://onlinelibrary.wiley.com/doi/10.1002/qua.24547/abstract

151 Jian-Biao Liu, W. H. Eugen Schwarz, Jun Li, On Two Different Objectives of the Concepts of Ionic Radii, Chem. Eur. J (2013) [url:http://onlinelibrary.wiley.com/doi/10.1002/chem.201300917/abstract]

152 Debojit Bhattacharya, Suranjan Shil, Tamal Goswami, Anirban Misra, Anirban Panda, Douglas J. Klein, A Theoretical Study on Magnetic Properties of Bis-TEMPO Diradicals with Possible Application, Comp. Theor. Chem. (2013) [url:http://www.sciencedirect.com/science/article/pii/S2210271X13003861]

153 Wen-Yong Wang, Na-Na Ma, Cun-Huan Wang, Meng-Ying Zhang, Shi-Ling Sun, Yong-Qing Qiu, Enhancement of second-order nonlinear optical response in boron nitride nanocone: Li-doped effect, J. Mol. Graph. Model. (2013) [url:http://www.sciencedirect.com/science/article/pii/S1093326313001630]

154 Liang-Jin Xu, Jin-Yun Wang, Li-Yi Zhang, Lin-Xi Shi, Zhong-Ning Chen, Structures and Phosphorescence Properties of Triphosphine-Supported Au2Ag2 and Au8Ag4 Alkynyl Cluster Complexes, Organometallics (2013) [url:http://pubs.acs.org/doi/abs/10.1021/om400685y]

155 Xueli Zhang, Yan Liu, Fang Wang, Xuedong Gong, A Theoretical Study on the Structure, Intramolecular Interactions, and Detonation Performance of Hydrazinium Dinitramide, Chem. Asian J (2013) [url:http://onlinelibrary.wiley.com/doi/10.1002/asia.201300842/abstract]

156 Guiqiu Zhang, Xingjuan Zhao, Dezhan Chen, Dual Bonding Between H2O/ H2S and AgCl/CuCl: Cu/Ag Bond, Sister Bond to Au Bond, J. Phys. Chem. A (2013) [url:http://pubs.acs.org/doi/abs/10.1021/jp407890t]

157 CHEN Xue-Song, LU Peng-Fei, DONG Yu-Hui, XIE Ju, Theoretical Study of Calix[4]pyrrole Complexes with Halide and AmmoniumIons, Acta Phys. Chim. Sin. (2013) [url:http://www.whxb.pku.edu.cn/EN/10.3866/PKU.WHXB201308142]

158 Fuzhen Bi, Jun Gao, Lili Wang, Likai Du, Bo Song, Chengbu Liu, Polarization-enhanced Bonding Process of halogen bond, A Theoretical Study on F-H/ F-X (X=F, Cl, Br, I) and Ammonia, Chem. Phys. (2013) [url:http://www.sciencedirect.com/science/article/pii/S0301010413003674]

159 Nan Li, Wen-Bin Chen, Yang-Fan Guan, Zhen-Jie OuYang, Wen Dong, Chlorine anion–π and π––π– interactions in two tetrazolyl derivative based Cu2+ complexes and quantum chemical calculations, Inorg. Chim. Acta (2013)[url:http://www.sciencedirect.com/science/article/pii/S0020169313005306]

160 Sergio Manzetti, Tian Lu, Alternant conjugated oligomers with tunable and narrow HOMO-LUMO gap as sustainable nanowires, RSC Adv., 3, 25881 (2013) [url:http://pubs.rsc.org/en/Content/ArticleLanding/2013/RA/c3ra41572d]

161 L. Sinha, O. Prasad, M. Karabacak, H.N. Mishra, V. Narayan, A.M. Asiri, Quantum-chemical (DFT, MP2) and spectroscopic studies (FT-IR and UV) of monomeric and dimeric structures of 2(3H)-Benzothiazolone, Spectrochim. Acta A (2013) [url:http://www.sciencedirect.com/science/article/pii/S1386142513011323]

162 Chang Guo, Hui Fang, Rong-Yi Huang, Heng Xu, Gen-Hua Wu, Shi-Yong Ye, Intermolecular interactions in binary system of 1-methylimidazole with methanol: A volumetric and theoretical investigation, Chem. Phys. Lett. (2013) [url:http://www.sciencedirect.com/science/article/pii/S0009261413012724]

163 Qing-ping Tian, Yan-hong Wang, Wen-jing Shi, Shu-qin song, Hai-fei Tang, A theoretical investigation into the cooperativity effect between the H???O and H???F– interactions and electrostatic potential upon 1:2 (F–:N-(Hydroxymethyl)acetamide) ternary-system formation, J. Mol. Model. (2013) [url:http://link.springer.com/article/10.1007/s00894-013-2011-9#]

164 S Litters, E Kaifer, M Enders, HJ Himmel, A boron–boron coupling reaction between two ethyl cation analogues, Nature Chemistry (2013) [url:http://www.nature.com/nchem/journal/vaop/ncurrent/full/nchem.1776.html]

165 Bin Li, Hui-Min Wen, Jin-Yun Wang, Lin-Xi Shi, Zhong-Ning Chen, Modulating Stepwise Photochromism in Platinum(II) Complexes with Dual Dithienylethene–Acetylides by a Progressive Red Shift of Ring-Closure Absorption, Inorg. Chem. (2013) [http://pubs.acs.org/doi/abs/10.1021/ic401581q]

166 Yanhua Wang, Haiying Li, Yingtao Liu, Weihong Wu, Yunxiang Lu, Weak energetic effects between halogen and hydrogen bonds in crystal structures of halo-perfluorobenzenes (X-PFCs) and pyrazine molecules: a computational study, Comp. Theor. Chem. (2013) [url:http://www.sciencedirect.com/science/article/pii/S2210271X13004453]

167 Chuanan Liao, Jianyi Wang, Bin Li, Mechanism of Mo-catalyzed C-S Cleavage of Thiophene, J. Organomet. Chem. (2013) [url:http://www.sciencedirect.com/science/article/pii/S0022328X13007523]

168 Hui-Fang Li, Huai-Qian Wang, Probing the stability of neutral and anionic transition-metal-doped golden cage nanoclusters: M@Au16 (M=Sc, Ti, V), Phys. Chem. Chem. Phys. (2013) [url:http://pubs.rsc.org/en/content/articlelanding/2013/cp/c3cp53292e]

169 Jin-Chang Guo, Hai-Gang Lu, Hua-Jin Zhai, Si-Dian Li, Face-Capping μ3-BO in B6(BO)7-: Boron Oxide Analogue of B6H7- with Rhombic 4c-2e Bonds, J. Phys. Chem. A (2013) [url:http://pubs.acs.org/doi/abs/10.1021/jp4089723]

170 ZHANG Pingbo, HAN Qiuju, FAN Mingming, JIANG Pingping, Most probable reactive site of acid-catalyzed transesterification reaction for synthesis of biodiesel, sciencepaper online (2013) [url:http://www.paper.edu.cn/en_releasepaper/content/4564463]

171 Zhenfeng Xu, Biswa Ranjan Meher, Darnashley Eustache, Yixuan Wang, Insight into the Interaction between DNA Bases and Defective Graphenes: Covalent or Non-covalent, J. Mol. Graph. Model. (2013) [url:http://www.sciencedirect.com/science/article/pii/S1093326313001836]

172 David Ferro-Costas, Ricardo A. Mosquera, Complementarity of QTAIM and ELF Partitions: Deeper Understanding of the Anomeric Effect, J. Chem. Theory. Comp. (2013) [url:http://pubs.acs.org/doi/abs/10.1021/ct400630f]

173 RALUCA POP, MIHAIELA ANDONI, IULIA P?USESCU, MIHAI MEDELEANU, Comparisons Between the Aromatic Character of 1,2,4-(λ3-CH-λ3-X)3 and 1,3,5-(λ3-CH-λ3-X)3 Heterobenzenes, REV. CHIM. (Bucharest) (2013) [url:http://www.revistadechimie.ro/pdf/POP%20R.pdf%209%2013.pdf]

174 Xiao-Hong Li, Rui-Zhou Zhang, Xian-Zhou Zhang, Theoretical investigations on heat of formation, detonation performance, and pyrolysis mechanism of 1,3,5,7,9,11-hexo(nitramine)-2,4,6,8,10,12- hexaazatetracyclo[5,5,0,0,0]dodecane, Can. J. Chem (2013) [url:http://www.nrcresearchpress.com/doi/abs/10.1139/cjc-2013-0321]

175 Tian Lu, Feiwu Chen, Revealing the nature of intermolecular interaction and configurational preference of the nonpolar molecular dimers (H2)2, (N2)2, and (H2)(N2), J. Mol. Model. (2013) [url:http://link.springer.com/article/10.1007%2Fs00894-013-2034-2]

176 Guiqiu Zhang, Wei He, Dezhan Chen, On Difference of Properties Between Organic Fluorine Hydrogen Bond C-H···F-C and Conventional Hydrogen Bond, Mol. Phys. (2013) [url:http://www.tandfonline.com/doi/abs/10.1080/00268976.2013.861085]

177 Xian Peng, Wei Shen, Xiaorui Liu, Yan Zhang and Ming Li, Theory study on the properties of thiadiazole polymer donors for organic solar cells. J. Phys. Org. Chem. (2013) [url:http://onlinelibrary.wiley.com/doi/10.1002/poc.3244/abstract]

178 Huajun Xu, Maolin Zhang, Airui Zhang, Guowei Deng, et al. Novel second-order nonlinear optical chromophores containing multi-heteroatoms in donor moiety: Design, synthesis, DFT studies and electro-optic activities, Dyes Pigments (2013) [url:http://www.sciencedirect.com/science/article/pii/S0143720813004233]

179 Sudip Pan, Diego Vicente Moreno, Jose Luis Cabellos, Jonathan Romero, Andrés Reyes, Gabriel Merino, Pratim Kumar Chattaraj, In Quest of Strong Be-Ng Bonds Among the Neutral Ng-Be Complexes, J. Phys. Chem. A (2013) [url:http://pubs.acs.org/doi/abs/10.1021/jp409941v]

180 Teng Wang, Jingjing Liu, Hongwei Sun, Lan Chen, Jian Dong, Liping Sun and Yushui Bi, Exploring the mechanism of ion-pair recognition by new calix[4]pyrrole bis-phosphonate receptors: insights from quantum mechanics study, RSC Adv. (2013) [url:http://pubs.rsc.org/en/content/articlelanding/2013/ra/c3ra44380a#!divAbstract]

181 JA Gamez, M Ya?ez, [FAAF]-(A= O, S, Se, Te) or How Electrostatic Interactions Influence the Nature of the Chemical Bond, J. Chem. Theory. Comp. (2013) [url:http://pubs.acs.org/doi/abs/10.1021/ct400248e]

182 Kai Chen, Alex J Barker, Matthew Ellis Reish, Keith C Gordon, and Justin M Hodgkiss, Broadband ultrafast photoluminescence spectroscopy resolves charge photogeneration via delocalized hot excitons in polymer:fullerene photovoltaic blends, J. Am. Chem. Soc. (2013) [url:http://pubs.acs.org/doi/abs/10.1021/ja408235h]

183 Cristian Silvestru, Alexandra Pop, Emilio J Juárez-Pérez, Massimiliano Arca and Vito Lippolis, Dalton Trans. (2013) [url:http://pubs.rsc.org/EN/content/articlelanding/2013/dt/c3dt52886c]

184 Na Han, Yanli Zeng, Xiaoyan Li, Shijun Zheng, and Lingpeng Meng, Enhancing Effects of Electron-withdrawing Groups and Metallic Ions on Halogen Bonding in the YC6F4X...C2H8N2 (X = Cl, Br, I; Y = F, CN, NO2, LiNC+, NaNC+) Complex, J. Phys. Chem. A (2013) [url:http://pubs.acs.org/doi/abs/10.1021/jp408151t]

185 Qiaocui Shi, Hairong Su, Yingtao Liu, Weihong Wu, Yunxiang Lu, Strong halogen bonds between halo-perfluorobenzenes (C6F5X) and pyridine molecules: a combined theoretical and crystallographic data study, Comp. Theor. Chem. (2013) [url:http://www.sciencedirect.com/science/article/pii/S2210271X13005082]

186 Xuelu Ma, Yanhui Tang, and Ming Lei, Mechanistic Studies on the Carboxylation of Hafnocene and ansa-Zirconocene Dinitrogen Complexes with CO2, Organometallics. (2013) [url:http://pubs.acs.org/doi/abs/10.1021/om4007856]

187 Guangyao Zhou, Quantum Chemical Study of the Role of the van der Waals Interaction (2), J. Adv. Phys. Chem., 2, 33 (2013) [url:http://www.hanspub.org/Journal/PaperInformation.aspx?paperID=12163#abstract]

188 Guangyao Zhou, Quantum Chemical Study of the Role of the Van Der Waals Interaction (3), J. Adv. Phys. Chem., 2, 47 (2013) [url:http://www.hanspub.org/Journal/PaperInformation.aspx?paperID=12580#abstract]

189 R. POP, M. ANDONI, J. VAN STADEN, I. P?U?ESCU, M. MEDELEANU, THEORETICAL CONSIDERATIONS REGARDING THE AROMATICITY OF Λ3-HETEROBENZENES CONTAINING 15-GROUP ELEMENTS, Dig. J. Nanomater. Bios., 8, 1739 (2013) [url:http://www.chalcogen.infim.ro/1739_Pop.pdf]

190 Guo-Jin Cao, Hong-Guang Xu, Weijun Zheng and Jun Li, Theoretical and Experimental Studies of the Interactions between Au2ˉ and Nucleobases, Phys. Chem. Chem. Phys. (2013) [url:http://pubs.rsc.org/EN/content/articlehtml/2013/cp/c3cp54478h]

191 MA Chun-An, WANG Fen, LU Jin-Jin, LI Mei-Chao, ZHENG Wan-Fang, Studies on Electrochemical Oxidation Reaction of 2,4-Dichlorophenol on Pt Electrode, Chem. J. Chin. Univ., 34, 2850 (2013) [url:http://www.cjcu.jlu.edu.cn/CN/abstract/abstract24962.shtml]

192 Huiying Xu, Wei Wang, Jianqing Zhu, Xiaolu Xu, Deyong Zhang, Interaction between Metalloporphyrins and Diazine Tautomers, Bull. Korean Chem. Soc., 34, 3727 (2013) [url:http://newjournal.kcsnet.or.kr/main/j_bkcs/j_bkcs_asap_abstract_view.htm?uid=2590&qpage=bkcs&spage=b_bkcs&dpage=as]

193 Luo Shuchang, Zheng Pengfei, Wu Qijun, Liu Hong, Multiwfn Applying to the Molecular Orbital Theory Education, Guangdong Chem. Indust.,40, 69 (2013) [url:http://d.wanfangdata.com.cn/periodical_gdhg201320037.aspx]

194 Luís Pinto da Silva, Joaquim C. G. Esteves da Silva, Dioxetanones' peroxide bond as a charge-shifted bond: implications in the chemiluminescence process, Struct. Chem. (2013) [url:http://link.springer.com/article/10.1007/s11224-013-0383-1#]

195 Bo Wang, Minsi Xin, Xing Dai, Ruixia Song, Yan Meng, Zhigang Wang and Ruiqin
Zhang, Electron Delocalization Determined Anomalous Stability in Small Water Rings, Arxiv (2013) [url:http://arxiv.org/ftp/arxiv/papers/1312/1312.3999.pdf]

196 Bojana D. Ostoji?, Branislav Stankovi?, Dragana S. ?or?evi?, The molecular properties of nitrobenzanthrone isomers and their mutagenic activities, Chemosphere (2013) [url:http://www.sciencedirect.com/science/article/pii/S0045653513016470]

197 Sergio Manzetti, "Alternant Conjugated Organic Oligomers as Templates for Sustainable Carbon Nanotube-Based Molecular Nanowire Technologies" in "Nanoscience and Computational Chemistry: Research Progress", CRC Press (2013) [url:http://www.crcpress.com/product/isbn/9781926895598]

198 Yi-Ming Shi, Li-Yan Wang, Xi-Sheng Zou, Xiao-Nian Li et. al., Nortriterpenoids from Schisandra chinensis and their absolute configurational assignments by electronic circular dichroism study, Tetrahedron (2013) [url:http://www.sciencedirect.com/science/article/pii/S0040402013018772]

199 LI Xiao-Dong, AN Mei-Mei, Theoretical studyon inhibition behavior of bronze cultural relics by AMT, J. Atom. Mol. Phys., 30, 893 (2013) [url:http://d.wanfangdata.com.cn/periodical_yzyfzwlxb201306006.aspx]

200 Wei Xiong, Wentao Xu, Youfu Zhou, Decai Huang, Jinyun Wang, Maochun
Hong, Chunrong Xiong, Ionothermal synthesis and crystal structure of a luminescent bipyridine bridged Zn(II) complex, J. Mol. Struct. (2013) [url:http://www.sciencedirect.com/science/article/pii/S0022286013010740]

201 Weihong Wu, Yunxiang Lu, Yingtao Liu, Changjun Peng, Honglai Liu, Substituent and transition metal effects on halogen bonding: CSD search and theoretical study, Comp. Theor. Chem. (2013) [url:http://www.sciencedirect.com/science/article/pii/S2210271X13005379]

202 Xiao-Juan Feng, Meng Zhang, Li-Xia Zhao, Hong-Yu Zhang, You-Hua Luo, A theoretical study of structures and chemical bonding of mixed clusters X3Y3H6 (X=B, Al, Ga, In Y=N, P, As, Sb), Comp. Theor. Chem. (2013) [url:http://www.sciencedirect.com/science/article/pii/S2210271X13005446]

203 Dongmei Wang, Xinhui Zhang, Weilu Ding, Xiaoling Zhao, Zhiyuan Geng, Density functional theory design and characterization of D-A-A type electron donors with narrow band gap for small-molecule organic solar cells, Comp. Theor. Chem. (2013) [url:http://www.sciencedirect.com/science/article/pii/S2210271X13005409]

204 Qinghai Zhou and Yuxue Li, 1, 3-Cationic Alkylidene Migration of Nonclassical Carbocation: A DFT Study on Gold(I)-Catalyzed Cycloisomerization of 1, 5-Enynes Containing Cyclopropene Moiety, J. Am. Chem. Soc. (2013) [url:http://pubs.acs.org/doi/abs/10.1021/ja410734e]

205 Pezhman Zarabadi-Poor, Alireza Badiei, Ali Akbar Yousefi, and Joaquín Barroso-Flores, Selective Optical Sensing of Hg(II) in Aqueous Media by H-Acid/SBA-15: A Combined Experimental and Theoretical Study, J. Phys. Chem. C, 117, 9281–9289 (2013) [url:http://pubs.acs.org/doi/abs/10.1021/jp401479z]

206 Abdul-Malek S. Al-Tamimi, Ali A. El-Emam, Omar A. Al-Deeb, Onkar Prasad,
Shilendra Pathak, Ruchi Srivastava, Leena Sinha, Structural and spectroscopic characterization of a novel potential anti-inflammatory agent 3-(adamantan-1-yl)-4-etahyl-1H-1,2,4-triazole-5(4H)thione by first principle calculations, Spectrochim. Acta A (2013) [url:http://www.sciencedirect.com/science/article/pii/S138614251301545X]

207 Chunying Rong, Tian Lu, Shubin Liu, Dissecting molecular descriptors into atomic contributions in density functional reactivity theory, J. Chem. Phys, 140, 024109 (2014) [url:http://scitation.aip.org/content/aip/journal/jcp/140/2/10.1063/1.4860969]

208 Munmun Khatua, Sudip Pan and Pratim K. Chattaraj, Does Confinement Force Marriage between Two Unwilling Partners?: A Case Study of He2@BmNm (m=12, 16), Arxiv (2014) [url:http://arxiv.org/ftp/arxiv/papers/1401/1401.1900.pdf]

209 Y Zhang, HS Chen, YH Yin, Y Song, Structures and bonding characters of (MgO)3n (n = 2–8) clusters, J. Phys. B: At. Mol. Opt. Phys., 47, 025102 (2014) [url:http://iopscience.iop.org/0953-4075/47/2/025102]

210 Jiguang Du, Xiyuan Sun, Jun Chen, Li Zhang and Gang Jiang, An icosahedral cluster Ta122+ with spherical aromaticity, Dalton Trans. (2014) [url:http://pubs.rsc.org/EN/content/articlehtml/2014/dt/c3dt53097c]

211 Hua Liu, Chao Zheng, and Shu-Li You, Catalytic C6 Functionalization of 2,3-Disubstituted Indoles by Scandium Triflate, J. Org. Chem. (2014) [url:http://pubs.acs.org/doi/abs/10.1021/jo402511b]

212 Chunxiang Li, Qin Wen, Yangmei Huang, Shuqin Wang and Yuhe Kan, Photoluminescence properties of a novel cyclometalated iridium(III) complex with coumarin-boronate and its recognition to hydrogen peroxide, Dalton Trans. (2014) [url:http://pubs.rsc.org/EN/content/articlehtml/2014/dt/c3dt53498g]

213 Wenyong wang , Nana Ma , Shiling Sun and Yongqing Qiu, Redox control of ferrocene-based complexes with systematically extended π-conjugated connectors: switchable and tailorable second order nonlinear optics, Phys. Chem. Chem. Phys. (2014) [url:http://pubs.rsc.org/en/content/articlehtml/2014/cp/c3cp54468k]

214 Shoucheng Dong, Lei Zhang, Jian Liang, Lin-Song Cui, Qian Li, Zuo-Quan Jiang and Liangsheng Liao, Rational Design of Dibenzothiophene Based Host Materials for PHOLEDs, J. Phys. Chem. C (2014) [url:http://pubs.acs.org/doi/abs/10.1021/jp412107g]

215 A Tokatl?a, F Ucun, CTED: the new aromaticity index based on corrected total electron density at bond critical points, J. Phys. Org. Chem. (2014) [url:http://onlinelibrary.wiley.com/doi/10.1002/poc.3274/abstract]

216 FU Rong, LU Tian, CHEN Fei-Wu, Comparison of the Methods for Predicting the Reactive Site of Electrophilic Substitution Reaction, Acta Phys.-Chim. Sin. (2014) [url:http://www.whxb.pku.edu.cn/EN/abstract/abstract28694.shtml]

217 Yu Zhang, Xiyun Cai, Weina Xiong, Hao Jiang, Haitong Zhao, Xianhai Yang, Chao Li, Zhiqiang Fu, Jingwen Chen, Molecular Insights into the pH-Dependent Adsorption and Removal of Ionizable Antibiotic Oxytetracycline by Adsorbent Cyclodextrin Polymers, Plos ONE (2014) [url:http://www.plosone.org/article/info%3Adoi%2F10.1371%2Fjournal.pone.0086228]

218 Li Xinying Cao Xue, Electron Density Properties and Interaction: Quantum Chemical Topology Investigation on AuRnn 2+(n 5 1–6), J. Clust. Sci. (2014) [url:http://link.springer.com/article/10.1007/s10876-014-0694-4#]

219 Luqiong Zhang, Li Tian, Ming Li, Rongxing He and Wei Shen, A Theoretical Study on Tuning Electronic Structures and Photophysical Properties of New Designed Platinum(II) Complexes by Adding Substituents on Functionalized Ligands as Highly Efficient OLED emitters, Dalton Trans. (2014) [url:http://pubs.rsc.org/en/content/articlehtml/2014/dt/c3dt53209g]

220 Jin-Chang Guo, Chang-Qing Miao, Guang-Ming Ren, Planar Tetracoordinate Si and Ge in π-Aromatic X3Cu3+(X=Si,Ge) Cations, Comp. Theor. Chem. (2014) [http://www.sciencedirect.com/science/article/pii/S2210271X14000334]

221 Luís Pinto da Silva, Paulo J. O. Ferreira, Darío J. R. Duarte, Margarida S. Miranda, and Joaquim C. G. Esteves da Silva, Structural, Energetic, and UV?Vis Spectral Analysis of UVA Filter 4?tert-Butyl-4′-methoxydibenzoylmethane, J. Phys. Chem. A (2014)[http://pubs.acs.org/doi/abs/10.1021/jp4123375]

222 Yi-Jun Guo, Tao Yang, Shigeru Nagase, and Xiang Zhao, Carbide Clusterfullerene Gd2C2@C92 vs Dimetallofullerene Gd2@C94: A Quantum Chemical Survey, Inorg. Chem. (2014) [url:http://pubs.acs.org/doi/abs/10.1021/jp4123375]

223 Lingbiao Meng, Wei-Dong Wu, and jicheng zhang, Gas Phase Conformations of Selenocysteine and Related Ions: A Comprehensive Theoretical Study, J. Phys. Chem. A (2014) [url:http://pubs.acs.org/doi/abs/10.1021/jp411403w]

224 Hongying Zhuo, Qingzhong Li, Xiulin An, Wenzuo Li, Jianbo Cheng, Influence of the nature of hydrogen halides and metal cations on the interaction types between borazine and hydrogen halides, J. Mol. Model. (2014) [url:http://link.springer.com/article/10.1007/s00894-014-2089-8#]

225 Antonio Sánchez-Coronillaa, Jesús Sánchez-Márquez, David Zorrilla, Elisa I. Martín, Desireé M. de los Santos, Javier Navas, Concha Fernández-Lorenzo, Rodrigo Alcántara & Joaquín Martín-Calleja, Convergent study of Ru–ligand interactions through QTAIM, ELF, NBO molecular descriptors and TDDFT analysis of organometallic dyes, Mol. Phys. (2014) [url:http://www.tandfonline.com/doi/abs/10.1080/00268976.2014.884729]

226 Wei-Hua Jiao, Ting-Ting Xu, Hao-Bing Yu, Guo-Dong Chen, etc. Dysideanones A–C, Unusual Sesquiterpene Quinones from the South China Sea Sponge Dysidea avara, J. Nat. Prod. (2014) [url:http://pubs.acs.org/doi/abs/10.1021/np4009392]

227 Qiang Zhao, The X???Au interactions in the CF3X (X = Cl, Br) ???Aun (n?=?2, 3, and 4) complexes, J. Mol. Model. (2014) [url:http://link.springer.com/article/10.1007/s00894-014-2133-8#]

228 Liu Dong-Sheng, Ding Wei-Lu, Zhu Kai-Li, Geng Zhi-Yuan, Wang Dong-Mei, Zhao Xiao-Ling, The master factors influencing the efficiency of D-A-π-A configurated organic sensitizers in dye-sensitized solar cell via theoretically characterization: design and verification, Dye and Pigments (2014) [url:http://www.sciencedirect.com/science/article/pii/S0143720814000485]

229 Renqing Lv, Peng Gu, Dong Liu, Yukun Lu and Shutao Wang, Exploring the Nature of Interactions between Thiophene, Thiophene Sulfone, Dibenzothiophene, Dibenzothiophene Sulfone and Pyridinium-Based Ionic Liquid, Phys. Chem. Chem. Phys. (2014) [url:http://pubs.rsc.org/en/content/articlehtml/2014/cp/c3cp54665a]

230 Peng Li, Wenxia Niu, Tao Gao, Hongyan Wang, Gas-phase water activation by th atom: Reaction mechanisms and topological analysis, Int. J. Quantum. Chem. (2014) [url:http://onlinelibrary.wiley.com/doi/10.1002/qua.24651/abstract]

231 Heng-Qing Wu, Hong-Liang Xu, Shi-Ling Sun, Zhong-Min Su, Li Doped Effect of through Novel Noncovalent Charge Transfer on Nonlinear Optical Properties, Dyes and Pigments (2014) [url:http://www.sciencedirect.com/science/article/pii/S0143720814000497]

232 Alexander N. Kornev, Vyacheslav V. Sushev, Yulia S. Panova, Olga V., etc. N,N′-Fused Bisphosphole: Heteroaromatic Molecule with Two-Coordinate and Formally Divalent Phosphorus. Synthesis, Electronic Structure, and Chemical Properties, Inorg. Chem. (2014) [url:http://pubs.acs.org/doi/abs/10.1021/ic500274h]

233 Ranjita Das, Pratim Kumar Chattaraj, Guest–host interaction in an aza crown analog, Int. J. Quantum Chem. (2014) [url:http://onlinelibrary.wiley.com/doi/10.1002/qua.24648/abstract]

234 Torsten Bruhn, Franziska Witterauf, Daniel C. G. Gotz, et al. C- and N,C-Coupled Dimers of 2-Aminotetraphenylporphyrins: Regiocontrolled Synthesis, Spectroscopic Properties, and Quantum-Chemical Calculations, Chem-Eur. J. (2014) [url:http://onlinelibrary.wiley.com/doi/10.1002/chem.201304169/abstract]

235 ШМАНИНА Е. А., БАРТАШЕВИЧ Е. В., ПЕЧЕНЮК С. И., МИХАЙЛОВ Г. Г., СВОЙСТВА ЭЛЕКТРОСТАТИЧЕСКОГО ПОТЕНЦИАЛА И ЭЛЕКТРОННОЙ ПЛОТНОСТИ В СРАВНЕНИИ СОРБЦИОННОЙ АКТИВНОСТИ ХРОМАТИ ФОСФАТ-АНИОНОВ, Cyberleninka (2014) [url:http://cyberleninka.ru/article/n/svoystva-elektrostaticheskogo-potentsiala-i-elektronnoy-plotnosti-v-sravnenii-sorbtsionnoy-aktivnosti-hromati-fosfat-anionov]

236 Meilian Zhao, Feng Yang, Prof. Ying Xue, Prof. Dan Xiao, Prof. Yong Guo, A Time-Dependent DFT Study of the Absorption and Fluorescence Properties of Graphene Quantum Dots, ChemPhysChem (2014) [url:http://onlinelibrary.wiley.com/doi/10.1002/cphc.201301137/abstract]

237 Xinying Li, Metalophilic Interaction in Gold Halide: Quantum Chemical Study of AuX (X=F-At), J. Comp. Chem. (2014) [url:http://onlinelibrary.wiley.com/doi/10.1002/jcc.23577/abstract]

238 Mingliang Fang, Jong-Chul Kim, Yoon-Seok Chang, Investigating Dechlorane Plus (DP) distribution and isomer specific adsorption behavior in size fractionated marine sediments, Science of The Total Environment (2014) [url:http://www.sciencedirect.com/science/article/pii/S0048969714001004]

239 R Lü, J Lin, Y Lu, D Liu, The Comparison of Cation-Anion Interactions of Phosphonium- and Ammonium-Based Ionic Liquids- A Theoretical Investigation, Chem. Phys. Lett. (2014) [url:http://www.sciencedirect.com/science/article/pii/S0009261414001328]

240 Dongmei Wang, Weilu Ding, Zhiyuan Geng, Li Wang, Yun Geng, Zhongmin Su,
Hailing Yu, Rational design and characterization of high-efficiency planar A-pi-D-pi-A type electron donors in small molecule organic solar cells: A quantum chemical approach, Mater. Chem. Phys. [url:http://www.sciencedirect.com/science/article/pii/S0254058414001175]

241 Xueli Zhang, Junqing Yang, Tianyi Wang, Xuedong Gong, Guixiang Wang, A theoretical study on the stability and detonation performance of 2,2,3,3-tetranitroaziridine (TNAD), J. Phys. Org. Chem. (2014) [url:http://onlinelibrary.wiley.com/doi/10.1002/poc.3297/abstract]

242 David Ferro-Costas, Ignacio Pérez-Juste, Ricardo A. Mosquera, Electronegativity estimator built on QTAIM-based domains of the bond electron density, J. Comp. Chem. (2014) [url:http://onlinelibrary.wiley.com/doi/10.1002/jcc.23574/abstract]

243 Weihong Wu, Yunxiang Lu, Yingtao Liu, Haiying Li, Changjun Peng, Honglai Liu, and Weiliang Zhu, Structures and Electronic Properties of Transition Metal-Containing Ionic Liquids: Insights from Ion Pairs, J. Phys. Chem. A (2014) [url:http://pubs.acs.org/doi/abs/10.1021/jp4125167]

244 Li Xiao-Hong, Zheng Mei, Cui Hong-Ling, Zhang Rui-Zhou, Quantum chemical studies on the structure and performance properties of 2,5,2'-triazido-1,1'-azo-1,3,4-triazole, Ind. J. Chem. A (2014) [url:http://nopr.niscair.res.in/handle/123456789/27394]

245 Wen-Bin Chen, Zhi-Xin Li, Xin-Wei Yu, Meng Yang, Yan-Xuan Qiu, Wen Dong and Ya-Qiu Sun, Syntheses, Structures and Properties of 5-Azotetrazolyl Salicylic Acid and Its Dilanthanide Complexes, Dalton Trans. (2014) [url:http://pubs.rsc.org/en/content/articlehtml/2014/dt/c4dt00278d]

246 Junqing Yang, Hua Yan, Guixiang Wang, Xueli Zhang, Tianyi Wang, Xuedong Gong, Computational investigations into the substituent effects of –N3, –NF2, –NO2, and –NH2 on the structure, sensitivity and detonation properties of N, N′-azobis(1, 2, 4-triazole), J. Mol. Model (2014) [url:http://link.springer.com/article/10.1007/s00894-014-2148-1#]

247 Andrey A. Astakhov, Vladimir G. Tsirelson, Spatial Localization of Electron Pairs in Molecules Using the Fisher Information Density, Chem. Phys. (2014) [url:http://www.sciencedirect.com/science/article/pii/S0301010414000822]

248 Qi Yang, Gang Xie, Qing Wei, Sanping Chen, Shengli Gao, Structures and Standard Molar Enthalpies of Formation of A Series of Ln(III)-Cu(II) Heteronuclear Compounds with Pyrazine-2,3-dicarboxylic Acid, J. Solid. State. Chem. (2014) [url:http://www.sciencedirect.com/science/article/pii/S0022459614001248]

249 Dao-Bin Zhang, Jin-Yun Wang, Hui-Min Wen, Zhong-Ning Chen,
Electrochemical, Spectroscopic, and Theoretical Studies on Diethynyl Ligand Bridged Ruthenium Complexes with 1,3-Bis(2-pyridylimino)isoindolate, organometallics (2014) [url:http://pubs.acs.org/doi/abs/10.1021/om401235p]

250 Jun Li, Yongle Li, Hua Guo, Covalent nature of X---H2O (X = F, Cl, and Br) interactions, J. Chem. Phys., 138, 141102 (2013) [url:http://scitation.aip.org/content/aip/journal/jcp/138/14/10.1063/1.4801872]

251 Shu-qing Yan, Xiao-hong Li, Quantum Chemical Studies on Structure and Detonation Performance of Bis(2,2-dinitropropyl ethylene)formal, Chinese J. Chem. Phys. (2014)[url:http://scitation.aip.org/content/cps/journal/cjcp/27/1/10.1063/1674-0068/27/01/45-50]

252 Haiyang Gu, X. Huang, L. Yao, E. Teye, The Interaction Study of Colorimetric Sensor Array and volatile Organic Compounds using Density Functional Theory, Sensors Journal, IEEE (2014) [url:http://dx.doi.org/10.1109/JSEN.2014.2313001]

253 Xuebing Chen, Zhi-Cheng Liu, Li-Feng Yang, Sheng-Jiao Yan, Jun Lin, A Three-Component Catalyst-Free Approach to Regioselective Synthesis of Dual Highly Functionalized Fused Pyrrole Derivatives in Water–Ethanol Media: Thermodynamics versus Kinetics, ACS Sustainable Chem. Eng. (2014) [url:http://pubs.acs.org/doi/abs/10.1021/sc500170d]

254 Ekaterina V. Bartashevich, Elena A. Troitskaya, Vladimir G. Tsirelson, The N…I halogen bond in substituted pyridines as viewed by the source function and delocalization indices, Chem. Phys. Lett (2014) [url:http://www.sciencedirect.com/science/article/pii/S0009261414002668]

255 Li Qingzhong, Xin Guo, Xin Yang, Wenzuo Li, Jianbo Cheng, Hai-Bei Li, sigma-hole interaction with radical species as electron donors: Does single-electron tetrel bonding exist?, Phys. Chem. Chem. Phys. (2014) [http://pubs.rsc.org/en/content/articlelanding/2014/cp/c4cp01209g#!divAbstract]

256 Ahmet Atac, Caglar Karaca, Salih Gunnaz, Mehmet Karabacak, Vibrational (FT-IR and FT-Raman), electronic (UV-vis.), NMR (1H and 13C) spectra and reactivity analyses of 4,5-dimethyl-o-phenylenediamine, Spectrochimica Acta Part A (2014) [url:http://www.sciencedirect.com/science/article/pii/S138614251400540X]

257 E.V. Bartashevich, Y.V. Matveychuk, E.A. Troitskaya, V.G. Tsirelson, Characterizing the multiple non-covalent interactions in n,s-heterocycles – diiodine complexes with focus on halogen bonding, Comp. Theor. Chem. (2014) [url:http://www.sciencedirect.com/science/article/pii/S2210271X14001832]

258 Peng Si, jialei liu, Guowei Deng, Heyan Huang, Huajun Xu, Shuhui Bo, Ling Qiu, zhen zhen and xinhou liu, Novel Electro-optic Chromophores Based on Substituted Benzo[1,2-b:4,5-b’]dithiophene π-Conjugated Bridges, RSC Adv. (2014) [http://pubs.rsc.org/en/content/articlelanding/2014/ra/c4ra01767f]

259 Zhifeng Li, Xiaoping Yang, Nathan J. DeYonker, Xianyan Xu, Zhen Guo, Cunyuan Zhao, Binding energies and interaction origins between nonclassical single-electron hydrogen, sodium and lithium bonds and neutral boron-containing radicals: a theoretical investigation, Chinese Science Bulletin (2014) [url:http://link.springer.com/article/10.1007/s11434-014-0361-z]

260 Bojana D. Ostojić, Branislav Stanković, Dragana S. Đorđević, Theoretical study of the molecular properties of dimethylanthracenes as properties for the prediction of their biodegradation and mutagenicity, Chemosphere (2014) [url:http://www.sciencedirect.com/science/article/pii/S0045653514004160]

261 Tian Lu, Sergio Manzetti, Wavefunction and reactivity study of benzo[a]pyrene diol epoxide and its enantiomeric forms, Struct. Chem. (2014) [url:http://link.springer.com/article/10.1007/s11224-014-0430-6]

262 Jin-Hua Luo, Quan-Song Li, Li-Na Yang, Zhu-Zhu Sun and Ze-Sheng Li, Theoretical Design of Porphyrazine Derivatives as Promising Sensitizers for Dye-Sensitized Solar Cells, RSC Adv. (2014) [url:http://pubs.rsc.org/en/content/articlehtml/2014/ra/c4ra02204a]

263 Rupa S. Madyal and Jyotsna Sudhir Arora, DFT Studies for the Evaluation of Amine Functionalized Polystyrene Adsorbents for Selective Adsorption of Carbon dioxide, RSC Adv. (2014) [url:http://pubs.rsc.org/en/content/articlehtml/2014/ra/c4ra00444b]

264 Shubin Liu, Chunying Rong, Tian Lu, Information Conservation Principle Determines Electrophilicity, Nucleophilicity, and Regioselectivity, J. Phys. Chem. A (2014) [url:http://pubs.acs.org/doi/abs/10.1021/jp5032702]

265 Shuai Zhang, Chao Zheng He, Pan Pan Zhou, Cheng Lu, Gen Quan Li, Theoretical study of the structures, stabilities, and electronic properties of neutral and anionic Ca2Si n λ (n = 1–8, λ = 0, +1) clusters, Euro. Phys. J. D (2014) [url:http://link.springer.com/article/10.1140/epjd/e2014-40814-3]

266 Dianguo Geng, Theoretical investigations on the enhancing effect of the cation–π interaction on the halogen bond in the M∙∙∙HCCX∙∙∙NH3 (M = Li+, Na+, Cu+, Ag+, Au+; X = Cl, Br) complexes, J. Mol. Model. (2014) [url:http://link.springer.com/article/10.1007/s00894-014-2235-3]

267 Xueli Zhang, Xuedong Gong, Screening Nitrogen-Rich Bases and Oxygen-Rich Acids by Theoretical Calculations for Forming Highly Stable Salts, ChemPhysChem (2014) [url:http://onlinelibrary.wiley.com/doi/10.1002/cphc.201402068/abstract]

268 Hai-Bin Li, Ji Zhang, Yong Wu, Jun-Ling Jin, et al., Theoretical study and design of triphenylamine-malononitrile-based p-type organic dyes with different π-linkers for dyes-sensitized solar cells, Dyes and Pigments, 108, 106 (2014) [url:http://www.sciencedirect.com/science/article/pii/S0143720814001570]

269 Lidong Li, Jinshan Wang, Xinjun Xu, Yuan Tian and Chuang Yao, Highly Efficient Single Emissive Layer Orange and Two-Element White Organic Light-Emitting Diodes by Solution Process, J. Mater. Chem. C (2014) [url:http://pubs.rsc.org/en/content/articlehtml/2014/tc/c4tc00052h]

270 Ehsan Shakerzadeh, Elham Tahmasebi, A study on the influence of intramolecular O-H…X (X=O and S) hydrogen bond formation on the aromaticity of heptafulvene derivatives, in which the methylene is replaced by AlH2-,BH2-, NH and O groups, Comp. Theor. Chem. (2014) [url:http://www.sciencedirect.com/science/article/pii/S2210271X14001996]

271 Sonam Bhatia, Prasad V. Bharatam, Study of Divalent N(I) character in medicinally important bis(azole)amine derivatives, J. Org. Chem. (2014) [url:http://pubs.acs.org/doi/abs/10.1021/jo402862r]

272 Jun-Hong Zhou, Min-Bo Chen, Wei-Ming Chen, et al. Virtual Screening of Cocrystal Formers for CL-20, J. Mol. Struct. (2014) [url:http://www.sciencedirect.com/science/article/pii/S002228601400461X]

273 Tímea R. Kégl, László Kollár, Tamás Kégl, Electronic Structure of Ferrocene-Substituted Cavitands: A QTAIM and NBO Study, J. Quant. Chem. (2014) [url:http://www.hindawi.com/journals/jqc/2014/521037/]

274 Mojtaba Alipour, Exploring the role of steric effect in the stability of clusters: Water hexamer as a test case, Chem. Phys. (2014) [url:http://www.sciencedirect.com/science/article/pii/S0301010414000548]

275 Jianguo Zhang, Piao He, Kun Wang, et al. Calculations predict a novel desired compound containing eight catenated nitrogen atoms: 1-amino-tetrazolo-[4,5-b]tetrazole, RSC Adv. (2014) [url:http://pubs.rsc.org/en/content/articlehtml/2014/ra/c4ra03515a]

276 Seifollah Jalili, Elaheh Hosseinzadeh, Jeremy Schofield, Study of atomic and molecular oxygen chemisorption on BC3 nanotubes with Stone–Wales defects using density functional theory, Chem. Phys., 438, 16 (2014) [url:http://www.sciencedirect.com/science/article/pii/S0301010414001189]

277 Qingzhong Li, Hongjie Zhu, Hongying Zhuo, et al. Complexes between hypohalous acids and phosphine derivatives. Pnicogen bond versus halogen bond versus hydrogen bond, Spectrochimica Acta Part A (2014) [url:http://www.sciencedirect.com/science/article/pii/S1386142514007513]

278 Hong-Hua Cui, Nan-Nan Wu, Jin-Yun Wang, et al. Pyridyl- and Pyrimidyl-Phosphine-Substituted [FeFe]-Hydrogenase Mimics: Synthesis, Charaterization and Properties, J. Organomet. Chem. (2014) [url:http://www.sciencedirect.com/science/article/pii/S0022328X14002083]

279 Xuelu Ma, Yan-hui Tang, Ming Lei, Bent and Planar Structures of μ-η2: η2-N2 Dinuclear Early Transition Metal Complexes, Dalton. Trans. (2014) [url:http://pubs.rsc.org/en/content/articlehtml/2014/dt/c4dt00646a]

280 Luís Pinto da Silva, Joaquim C.G. Esteves da Silva, Structural and Electronic Characterization of a Fridericia heliota Luciferin-related Derivative, Based on Quantum Chemistry, J. Photoch. Photobio. A (2014) [url:http://www.sciencedirect.com/science/article/pii/S1010603014002007]

281 Yi-Jun Guo, Bo-Chao Gao, Tao Yang, Shigeru Nagase and Xiang Zhao, Sc2S@C68: an Obtuse Di-scandium Sulfide Cluster Trapped in a C2v Fullerene Cage, Phys. Chem. Chem. Phys. (2014) [url:http://pubs.rsc.org/en/content/articlehtml/2014/cp/c4cp01218f]

282 Tatjana S. Pochekutova, Vyacheslav K. Khamylov, Sergey Yu. Ketkov, et al. Synthesis, X-ray investigation and DFT calculations of solvated barium β-diketonate complexes with 18-dibenzocrown-6: [Ba(pta)2(18DBC6)](C6H5CH3)2 and [Ba(pta)2(18DBC6)](CH2Cl2) (pta =1,1,1-trifluoro-5,5-dimethylhexanedionato-2,4; 18DBC6 = 18-dibenzocrown-6), Polyhedron (2014) [url:http://www.sciencedirect.com/science/article/pii/S0277538714003313]

283 Mikhail A. Ogienko, Nikolay A. Pushkarevsky, Anton I. Smolentsev, et al. Metal- and Ligand-Supported Reduction of the {Fe2S2} Cluster as a Path to Formation of Molecular Group 13 Element Complexes {Fe2S2M} (M = Al, Ga), Organometallics (2014) [url:http://pubs.acs.org/doi/abs/10.1021/om401237x]

284 Li Xiao-Hong, Zhang Rui-Zhou, Zhang Xian-Zhou, Theoretical Investigation on the Structure, Detonation Performance and Pyrolysis Mechanism of 4,6,8-Trinitro-4,5,7,8-tetrahydro -6H-furazano[3,4-f ]-1,3,5-triazepine, Bull. Korean Chem. Soc., 35, 1479 (2014) [url:http://dx.doi.org/10.5012/bkcs.2014.35.5.1479]

285 Jian-Zhao Zhang, Ji Zhang, Hai-Bin Li, Yong Wu, et al. Modulation on charge recombination and light harvesting toward high-performance benzothiadiazole-based sensitizers in dye-sensitized solar cells: A theoretical investigation, J. Power Sources (2014) [url:http://www.sciencedirect.com/science/article/pii/S0378775314007770]

286 Sudip Pan, Diego Moreno, José Luis Cabellos, et al. Ab Initio Study on the Stability of NgnBe2N2, NgnBe3N2 and NgBeSiN2 Clusters, ChemPhysChem (2014) [url:http://onlinelibrary.wiley.com/doi/10.1002/cphc.201402101/abstract]

287 Jinghui Zeng, Xia Yang, Jiali Liao, et al. A computational study on the complexation of Np(V) with N,N,N’,N’-tetramethyl-3-oxa-glutaramide(TMOGA) and its carboxylate analogs, Phys. Chem. Chem. Phys. (2014) [url:http://pubs.rsc.org/en/content/articlelanding/2014/cp/c4cp01381f#!divAbstract]

288 Samiyara Begum, Ranga Subramanian, Reaction of chlorine radical with tetrahydrofuran: a theoretical investigation on mechanism and reactivity in gas phase, J. Mol. Model. (2014) [url:http://link.springer.com/article/10.1007/s00894-014-2262-0#]

289 Lourdes del Olmo, Cercis Morera-Boado, Rafael López, José M. García de la Vega, Electron density analysis of 1-butyl-3-methylimidazolium chloride ionic liquid, J. Mol. Model., 20, 2175 (2014) [url:http://link.springer.com/article/10.1007/s00894-014-2175-y]

290 Hong-Ying Zhuo, Li-Xia Jiang, Qing-Zhong Li, Wen-Zuo Li, Jian-Bo Cheng, Is there an attractive interaction between two methyl groups?, Chem. Phys. Lett. (2014) [url:http://www.sciencedirect.com/science/article/pii/S0009261414004564]

291 Rong-Lin Zhong, Shi-Ling Sun, Hong-Liang Xu, et al. Multi-Lithiation Effect on the First Hyperpolarizability of Carbon-Boron-Nitride Heteronanotubes: Activating Segment Versus Connecting Pattern, J. Phys. Chem. C (2014) [url:http://pubs.acs.org/doi/abs/10.1021/jp503281q]

292 Pradeep Risikrishna Varadwaj, Arpita Varadwaj, Bih Jin, Significant evidence of C•••O and C•••C long-range contacts in several heterodimeric complexes of CO with CH3–X, should one refer to them as carbon- and dicarbon-bonds!, Phys. Chem. Chem. Phys. (2014) [url:http://pubs.rsc.org/en/content/articlelanding/2014/cp/c4cp01775g#!divAbstract]

293 Han Lv, Hong-Ying Zhuo, Qing-Zhong Li, et al. Halogen bonds with N-heterocyclic carbenes as halogen acceptors: a partially covalent character, Mol. Phys. (2014) [url:http://www.tandfonline.com/doi/abs/10.1080/00268976.2014.926031]

294 Senwang Zhang, Xingyong Wang, Yuanting Su, et al. Isolation and reversible dimerization of a selenium–selenium three-electron σ-bond, Nature Comm. (2014) [url:http://www.nature.com/ncomms/2014/140611/ncomms5127/full/ncomms5127.html]

295 Alberto Ruiz, Hiram Perez, Cercis Morera Boado, et al. Unusual hydrogen bonds pattern contributing to supramolecular assembly: Conformational study, Hirshfeld surface analysis and density functional calculations of a new steroid derivative, CrystEngComm (2014) [url:http://pubs.rsc.org/en/content/articlehtml/2014/ce/c4ce00709c]

296 Peng Li, Wenxia Niu, Tao gao, Investigation of the Reactions of U, U+ and U2+ with Ammonia: Mechanisms and Topological Analysis, RSC Adv. (2014) [url:http://pubs.rsc.org/en/content/articlehtml/2014/ra/c4ra03525a]

297 Alexander Trifonov, Dmitrii Lyubov, Anton Cherkasov, Georgii K Fukin, Sergey Yu. Ketkov, Andrei Shavyrin, Trinuclear Alkyl Hydrido Rare-Earth Complexes Supported by Amidopyridinato Ligands: Synthesis, Structures, C-Si Bond Activation and Catalytic Activity in Ethylene Polymerization, Phys. Chem. Chem. Phys. (2014) [url:http://pubs.rsc.org/en/content/articlelanding/2014/dt/c4dt00806e#!divAbstract]

298 Kun Yuan, Yi-Jun Guo, Tao Yang, et al. Theoretical insights into the host–guest interactions between [6]cycloparaphenyleneacetylene and its anthracene-containing derivative and fullerene C70, J. Phys. Org. Chem. (2014) [url:http://onlinelibrary.wiley.com/doi/10.1002/poc.3324/abstract]

299 Xiulin An, Hongying Zhuo, Wenkai Tian, et al. Novel non-covalent interactions involved with the Al13M cluster (M = Li, Na, K, Cu, Ag, Au), Mol. Phys. (2014) [url:http://www.tandfonline.com/doi/abs/10.1080/00268976.2014.920114]

300 Hai-Bin Li, Jian-Zhao Zhang, Ji Zhang, et al. Theoretical studies on organic D-π-A sensitizers with planar triphenylamine donor and different π-linkers for dyes-sensitized solar cells, J. Mol. Model. (2014) [url:http://link.springer.com/article/10.1007/s00894-014-2309-2]
301 Gang Chen, Wenyan Shi, Mingzhu Xia, Theoretical study of solvent effects on RDX crystal quality and sensitivity using an implicit solvation model, J. Mol. Model. (2014) [url:http://link.springer.com/article/10.1007/s00894-014-2326-1#]

302 Jun Zhang, Norah Heinz, Michael Dolg, Understanding Lanthanoid(III) Hydration Structure and Kinetics by Insights from Energies and Wave functions, Inorg, Chem. (2014) [url:http://pubs.acs.org/doi/abs/10.1021/ic500991x]

303 Longhua Yang, Yanli Yuan, Hongming Wang, Ning Zhang, Hong Sanguo, Theoretical insights into copper(I)-NHC-catalyzed C-H carboxylation of terminal alkynes with CO2: the reaction mechanisms and the roles of NHC, RSC Adv. (2014) [url:http://pubs.rsc.org/en/content/articlelanding/2014/ra/c4ra00254g#divAbstract]

304 Pratim Chattaraj, Ranjita Das, Gas Storage Potential of ExBox4+ and its Li-decorated derivative, Phys. Chem. Chem. Phys. (2014) [url:http://pubs.rsc.org/en/content/articlelanding/2014/cp/c4cp02199a#divAbstract]

305 Jian Lv, Yanchao Wang, Li Zhu, Yanming Ma, B38: An All-boron Fullerene Analogue, Nanoscale (2014) [url:http://pubs.rsc.org/EN/content/articlelanding/2014/nr/c4nr01846j#divAbstract]

306 Bin Xie, et al. Corrosion Inhibition Performance of Diethylammonium O,O'-Di(2-phenylethyl)dithiophosphate for Q235 Steel in HCl Solution, Journal of Chinese Society for Corrosion and Protection (2014) [url:http://www.jcscp.org/CN/abstract/abstract22416.shtml]

307 Huidong Li, Hao Feng, Weiguo Sun, et al. First-Row Transition Metals in Binuclear Cyclopentadienylmetal Derivatives of Tetramethyleneethane: η3,η3 versus η4,η4 Ligand–Metal Bonding Related to Spin State and Metal–Metal Bonds, Organometallics (2014) [url:http://pubs.acs.org/doi/abs/10.1021/om5004072]

308 Benjamín Aguilera-Venegas, Hernán Speisky, Identification of the transition state for fast reactions: The trapping of hydroxyl and methyl radicals by DMPO–A DFT approach, J. Mol. Graph. Model. (2014) [url:http://www.sciencedirect.com/science/article/pii/S1093326314001028]

309 Gang Chen, Mingzhu Xia, Wu Lei, Fengyun Wang, Xue Dong Gong, Molecular Dynamics investigation of the effect of solvent adsorption on crystal habits of Hexogen, Can. J. Chem. (2014) [url:http://www.nrcresearchpress.com/doi/abs/10.1139/cjc-2014-0243]

310 Denis A. Bashirov, Taisiya S. Sukhikh, Natalia V. Kuratieva, et al. Novel applications of functionalized 2,1,3-benzothiadiazoles for coordination chemistry and crystal engineering, Novel applications of functionalized 2,1,3-benzothiadiazoles for coordination chemistry and crystal engineering, RSC adv. (2014) [url:http://pubs.rsc.org/en/content/articlelanding/2014/ra/c4ra03342f#!divAbstract]

311 Wenping Lv, Guiju Xu, Hongyan Zhang, et al. Regulation Mechanism of Interlayer Water in Bio-nano Assembly of a β-sheets Protein on Graphene, Arxiv (2014) [url:http://arxiv.org/ftp/arxiv/papers/1406/1406.7508.pdf]

312 Ekaterina Vladimirovna Bartashevich, Angel Martin Pendas and Vladimir G. Tsirelson, Anatomy of Intramolecular Atomic Interactions in Halogen-Substituted Trinitromethanes, Phys. Chem. Chem. Phys. (2014) [url:http://pubs.rsc.org/en/content/articlelanding/2014/cp/c4cp01257g#!divAbstract]

313 Junqing Yang, Xuedong Gong, Guixiang Wang, A theoretical study of 3, 5-diazido-1, 2, 4-triazole (DATZ): The role of the hydrogen bonding interaction in stabilizing the molecular system, Can. J. Chem (2014) [url:http://www.nrcresearchpress.com/doi/abs/10.1139/cjc-2014-0136]

314 Debashis Sahu, Manoj K. Kesharwani, Bishwajit Ganguly, Origin of reversal of stereoselectivity for [4+2] cycloaddition reaction between cyclopentadiene and methyl methacrylate in presence of the chloroloaluminate ionic liquid (1-Ethyl-3-methylimidazoliumchloride): in silico studies, Can. J. Chem. (2014) [url:http://www.nrcresearchpress.com/doi/abs/10.1139/cjc-2014-0189]

315 Fangfang Zhou, Jiao Han, Ruirui Liu, Ping Li, Houyu Zhang, Charge-transfer complexes of iodoform with 1,4-dioxane, -dithiane, and -diselenane: theoretical electron density and energy decomposition analysis, Comp. Theor. Chem. (2014) [url:http://www.sciencedirect.com/science/article/pii/S2210271X14002849]

316 Wen-Yong Wang, Na-Na Ma, Shi-Ling Sun, Yong-Qing Qiu, Impact of Redox Stimuli on Ferrocene–Buckybowl Complexes: Switchable Optoelectronic and Nonlinear Optical Properties, Organometallics (2014) [url:http://pubs.acs.org/doi/abs/10.1021/om500224g]

317 Shuai Zhang, Dai Wei, Hongzhao Liu, Cheng Lu, Genquan Li, Geometrical and Electronic Structure of the Ba-doped Sin (n = 1-12) Cluster: A Density Functional Study, J. Mol. Struct. (2014) [url:http://www.sciencedirect.com/science/article/pii/S0022286014007029]

318 Mingjun Sun, Zexing Cao, DFT and TD-DFT studies on osmacycle dyes with tunable photoelectronic properties for solar cells, Theor. Chem. Acc. (2014) [url:http://link.springer.com/article/10.1007/s00214-014-1531-4#]

319 Kjell Jorner, Rikard Emanuelsson, Christian Dahlstrand, Impact of Ground- and Excited-State Aromaticity on Cyclopentadiene and Silole Excitation Energies and Excited-State Polarities, Chem.-Euro. J. (2014) [url:http://onlinelibrary.wiley.com/doi/10.1002/chem.201402577/abstract]

320 Mojtaba Alipour, Novel Recipe for Double-Hybrid Density Functional Computations of Linear and Nonlinear Polarizabilities of Molecules and Nanoclusters, J. Phys. Chem. A (2014) [url:http://pubs.acs.org/doi/full/10.1021/jp503959w]

321 Athanassios C. Tsipis, DFT assessment of the spectroscopic constants and absorption spectra of neutral and charged diatomic species of group 11 and 14 elements, J. Comp. Chem. (2014) [url:http://onlinelibrary.wiley.com/doi/10.1002/jcc.23684/abstract]

322 Mondal Sukanta, Pratim Chattaraj, Noble Gas Encapsulation: Clathrate Hydrates and their HF Doped Analogues, Phys. Chem. Chem. Phys. (2014) [url:http://pubs.rsc.org/en/content/articlelanding/2014/cp/c4cp02062f#!divAbstract]

323 Xia Yang, Yanni Liang, Songdong Ding, et al. Influence of a Bridging Group and the Substitution Effect of Bis(1,2,4-triazine) N-Donor Extractants on Their Interactions with a NpV Cation, Inorg. Chem. (2014) [url:http://pubs.acs.org/doi/abs/10.1021/ic500138w]

324 Riina Aav, Elena Shmatova, Toomas Tamm, Mario Öeren, Computational and Ion Mobility MS Study of (all S)-cyclohexylhemicucurbit[6]uril Structure and Complexes, Phys. Chem. Chem. Phys. (2014) [url:http://pubs.rsc.org/en/content/articlelanding/2014/cp/c4cp02202e#!divAbstract]

325 Xiaorui Liu, Wei Shen, Rongxing He, Yafei Luo, Ming Li, A Strategy to Modulate the Electron-Rich Units in Donor-Acceptor Copolymers for Improvements of Organic Photovoltaics, J. Phys. Chem. C (2014) [url:http://pubs.acs.org/doi/abs/10.1021/jp503248a]

326 Hairong Ding, Yunxiang Lu, Weihong Wu, Honglai Liu, Competing hydrogen bonding and halogen bonding interactions in crystal engineering: A case study of bi-functional donor molecules, Chem. Phys. (2014) [url:http://www.sciencedirect.com/science/article/pii/S0301010414001931]

327 Peng Li, Wenxia Niu, Tao Gao, Hongyan Wang, Water OH Bond Activation by Gas-Phase Plutonium Atoms: Reaction Mechanisms and Ab Initio Molecular Dynamics Study, ChemPhysChem (2014) [url:http://onlinelibrary.wiley.com/doi/10.1002/cphc.201402327/abstract]

328 Fenggang Liu, Haoran Wang, Yuhui Yang, et al. Nonlinear optical chromophores containing novel pyrrole-based bridge: optimization of electro-optic activity and thermal stability by modifying the bridge, J. Mater. Chem. C (2014) [url:http://pubs.rsc.org/en/content/articlelanding/2014/tc/c4tc00900b#!divAbstract]

329 Bernardo A. Nogueira, Gulce O Ildiz, João Canotilho, M. Ermelinda S. Eusébio, Rui Fausto, Molecular Structure, Infrared Spectra, Photochemistry and Thermal Properties of 1-Methylhydantoin, J. Phys. Chem. A (2014) [url:http://pubs.acs.org/doi/abs/10.1021/jp505335c]

330 Ranjita Das and Pratim Kumar Chattaraj, Host-Guest Interactions in ExBox4+, Arxiv (2014) [url:http://arxiv.org/ftp/arxiv/papers/1407/1407.4565.pdf]

331 Junqing Yang, Xuedong Gong, Guixiang Wang, Structure, aromaticity, stability, and energetic performance of the analogues and derivatives of s-heptazine, J. Mol. Model. (2014) [url:http://link.springer.com/article/10.1007/s00894-014-2379-1#]

332 Rommel B. Viana, Albérico B. F. da Silva, The CH3PH2 and CH3PH isomers: isomerization, hydrogen release, thermodynamic, and spectroscopy properties, J. Mol. Model. (2014) [url:http://link.springer.com/article/10.1007/s00894-014-2372-8#]

333 Wei Li, Yanli Zeng, Xueying Zhang, Shijun Zheng and Lingpeng Meng, The Enhancing Effects of Group V σ-hole Interactions on the F•••O Halogen Bond, Phys. Chem. Chem. Phys. (2014) [url:http://pubs.rsc.org/en/content/articlelanding/2014/cp/c4cp02430c]

334 Pradeep Risikrishna Varadwaj, Arpita Varadwaj and Bih Jin, Halogen Bonding Interaction of Chloromethane with Several Nitrogen Donating Molecules: Addressing the Nature of the Chlorine Surface σ–hole, Phys. Chem. Chem. Phys. (2014) [url:http://pubs.rsc.org/en/content/articlelanding/2014/cp/c4cp02663b]

335 Chunying Rong, Tian Lu, Pratim K Chattaraj, Shubin Liu, On the relationship among Ghosh-Berkowitz-Parr entropy, Shannon entropy and Fisher information, Ind. J. Chem, 53A, 970 (2014)

336 Athanassios C. Tsipisa, George N. Gkekas, Mimicking the electronic structure of endohedral triangular lanthanide clusters in “free” from host carbon cages metallofullerenes uncovers a peculiar reactivity pattern, J. Coord. Chem. (2014) [url:http://www.tandfonline.com/doi/abs/10.1080/00958972.2014.947969]

337 LI Tao, TANG Yan-lin* LING Zhi-gang, LONG Zheng-wen, http://www.gpxygpfx.com/qikan/epaper/zhaiyao.asp?bsid=21613, Spectro. Spect. Anal. (2014) [url:http://www.gpxygpfx.com/qikan/epaper/zhaiyao.asp?bsid=21613]

338 Babu Balaji, Babita Balakrishnan, Sravanakumar Perumalla, et al. Photoactivated cytotoxicity of ferrocenyl-terpyridine oxovanadium(IV) complexes of curcuminoids, Eur. J. Med. Chem. (2014) [url:http://www.sciencedirect.com/science/article/pii/S0223523414007132]

339 何微, 含氟有机小分子形成的有机氟氢键成键本质和成键规律的理论研究, 山东师范大学硕士论文 (2014) [url:http://cdmd.cnki.com.cn/Article/CDMD-10445-1014192252.htm]

340 Weixing Li, Yongjun Hu, Fuyi Liu, Xiaobin Shan, Liusi Sheng, Site-Selective Dissociation Processes of Cationic Ethanol Conformers: The Role of Hyperconjugation, J. Phys. Chem. A (2014) [url:http://pubs.acs.org/doi/abs/10.1021/jp5035568]

341 Wenzhi Yao, Jianbin Yao, Sidian Li, Ab Initio Theoretical Investigation on the Geometrical and Electronic Structures of Gallium Aurides: GaAun0/- and Ga2Aun0/- (n=1-4), J. Nanomater. (2014) [url:http://www.hindawi.com/journals/jnm/aip/406314/]

342 Bo Hou, Pinggui Yi, Zhaoxu Wang, et al. Assignment of aromaticity of the classic heterobenzenes by three aromatic criteria, Comp. Theor. Chem. (2014) [url:http://www.sciencedirect.com/science/article/pii/S2210271X14003259]

343 Mwadham M. Kabanda, Van T. Tran, Tri Q. Tran, Eno E. Ebenso, A Computational study of pyrazinamide: tautomerism, acid-base properties, micro-solvation effects and acid hydrolysis mechanism, Comp. Theor. Chem. (2014) [url:http://www.sciencedirect.com/science/article/pii/S2210271X14003260]

344 Xueli Zhang, Xuedong Gong, Theoretical studies on the stability, detonation performance and possibility of synthesis of the nitro derivatives of epoxyethane, J. Mol. Model. (2014) [url:http://link.springer.com/article/10.1007%2Fs00894-014-2327-0]

345 Nikolay A. Semenov, Anton V. Lonchakov, Nikolay A. Pushkarevsky, Coordination of Halide and Chalcogenolate Anions to Heavier 1,2,5-Chalcogenadiazoles: Experiment and Theory, Organometallics (2014) [url:http://pubs.acs.org/doi/abs/10.1021/om5006403]

346 Lingbiao Meng, Zhuo Wang, Jicheng Zhang, Minjie Zhou, Wei-Dong Wu, Low Energy Conformations and Gas Phase Acidity and Basicity of Pyrrolysine, J. Phys. Chem. A (2014) [url:http://pubs.acs.org/doi/abs/10.1021/jp503444h]

347 Zhen-Long Lv, Kai Xu, Yan Cheng, Xiang-Rong Chen and Ling-Cang Cai, Ab initio investigation of the lower energy candidate structures for (H2O)5 + water cluster, J. Chem. Phys. (2014) [url:http://scitation.aip.org/content/aip/journal/jcp/141/5/10.1063/1.4891721]

348 Peng Shao, Xiao-Yu Kuang, Li-Ping Ding, Ming-Min Zhong, Ya-Ru Zhao, Probing the structural and electronic properties of small aluminum dideuteride clusters, J. Mol. Graph. Model. (2014) [url:http://www.sciencedirect.com/science/article/pii/S1093326314001363]

349 Fernando J. Mejia-Rivera, José G. Alvarado-Rodríguez, Noemí Andrade-López, et al., Synthesis, X-ray diffraction, and density functional studies of tin(IV) compounds containing a pincer-type SNS ligand, Struct. Chem. (2014) [url:http://link.springer.com/article/10.1007/s11224-014-0481-8#]

350 Qiang Li, Sheng-Xian Xu, Jing-Lan Wang, et al., Theoretical insights into the absorption and emission properties of blue luminescent copper(I) complexes based on the pyrazolyl-pyridine ligands, Int. J. Quantum Chem. (2014) [url:http://onlinelibrary.wiley.com/doi/10.1002/qua.24746/abstract]

351 A. Rita O. Rodrigues, M. Solange D. Carvalho, J. André V. Cardoso, Benzothienoquinolines: New one-pot synthesis and fluorescence studies of their interaction with DNA and polynucleotides, J. Photoch. Photobio. A (2014) [url:http://www.sciencedirect.com/science/article/pii/S1010603014003360]

352 Rong-Yi Huang, Jun-Wei Wang, Chen Xue, Shun-Ping Zhao, Heng Xu, Two-level hierarchical entangled framework in a novel copper(I) coordination polymer with multiform helical features and unprecedented self-penetrated subnet, Inorg. Chim. Acta (2014) [url:http://www.sciencedirect.com/science/article/pii/S0020169314004836]

353 Lalitha Murugan, Senthilkumar Lakshmipathi, Suresh Bhatia, Influence of In-plane Stone-Thrower-Wales Defects and Edge Functionalisation on the Adsorption of CO2 and H2O on Graphene, RSC Adv. (2014) [url:http://pubs.rsc.org/en/content/articlelanding/2014/ra/c4ra06184e#!divAbstract]

354 Qiang Li, Feng Zhao, Shengxian Xu, Hongying Xia, Jinglan Wang, Yibo Wang, Accesses to electronic structures and the excited states of blue luminescent copper(I) complexes containing N-heterocyclic carbene ligands: a DFT/TDDFT exploitation, J. Mol. Model. (2014) [url:http://link.springer.com/article/10.1007/s00894-014-2416-0#]

355 Yu-Feng Zhang, Rong-Yi Huang, Jun-Wei Wang, et al. Experimental and computational investigation of intermolecular interactions in cyclopentanone with methanol mixture, Chem. Phys. Lett. (2014) [url:http://www.sciencedirect.com/science/article/pii/S0009261414007076]

356 Sudip Pan, Diego Moreno, Gabriel Merino, Pratim K. Chattaraj, Stability of Noble-Gas-Bound SiH3+ Clusters, ChemPhysChem (2014) [url:http://onlinelibrary.wiley.com/doi/10.1002/cphc.201402370/abstract]

357 Xue-Bing Chen, Zhi-Cheng Liu, Xinrong Lin, Rong Huang, Sheng-Jiao Yan, Jun Lin, ACS Sustainable Chem. Eng. (2014) [url:http://pubs.acs.org/doi/abs/10.1021/sc5004105]

358 Jia Cao, Zhi Xiang Wang, Lou Jun Gao, Feng Fu, Atmospheric nucleation precursors catalyzed isomerization of CH2SH to CH3S: mechanisms and topological analysis, Struct. Chem. (2014) [url:http://link.springer.com/article/10.1007/s11224-014-0489-0#]

359 Piotr Matczak, Theoretical investigation of the N → Sn coordination in (Me3SnCN)2, Struct. Chem. (2014) [url:http://link.springer.com/article/10.1007/s11224-014-0485-4#]

360 Ying Gao, Heng-Qing Wu, Rong-Lin Zhong, The effect of boron nitride nanotubes size on the HArF interaction by NBO and AIM analysis, Int. J. Quantum. Chem. (2014) [url:http://onlinelibrary.wiley.com/doi/10.1002/qua.24749/abstract]

361 Xiaoning Yang, Aurora E. Clark, Preferential Solvation of Metastable Phases Relevant to Topological Control Within the Synthesis of Metal–Organic Frameworks, Inorg. Chem. (2014) [url:http://pubs.acs.org/doi/abs/10.1021/ic5006659]

362 Baotao Kang, Hu Shi, Shihai Yan, JIN YONG LEE, Solvent Effect on Electron and Proton Transfer in the Excited State of Hydrogen Bonded Phenol-Imidazole Complex, RSC. Adv. (2014) [url:http://pubs.rsc.org/en/content/articlelanding/2014/ra/c4ra05306k#!divAbstract]

363 Pengtang Qi, Yan Zhang, Hongshan Chen, Li-coated B36N24 as potential hydrogen storage material, Comp. Theor. Chem. (2014) [url:http://www.sciencedirect.com/science/article/pii/S2210271X14003685]

364 赵兴娟, 含铜银金的分子与小分子作用成键本质的理论研究, 山东师范大学硕士论文 (2014) [url:http://cdmd.cnki.com.cn/Article/CDMD-10445-1014192252.htm]

365 Lei Guo , Weipeng Dong and shengtao Zhang, Theoretical challenges in understanding the inhibition mechanism of copper corrosion in acid media in the presence of three triazole derivatives, RSC Adv. (2014) [url:http://pubs.rsc.org/en/content/articlehtml/2014/ra/c4ra04931d]

366 Yongpeng Yang, Xiangming Wu, Chuan Liu, Shiping Huang, Density Functional Theory Study of Neutral and Singly-Charged (NaBH4)n (n=1-6) Nanoclusters, Chem. Phys. (2014) [url:http://www.sciencedirect.com/science/article/pii/S0301010414002365]

367 Sergey V Bondarchuk, Boris F Minaev, Theoretical Study of Relationships between Structural, Optical, Energetic, Magnetic Properties and Reactivity Parameters of Benzidine and its Oxidized Forms, J. Phys. Chem. A (2014) [url:http://pubs.acs.org/doi/abs/10.1021/jp507479p]

368 Shuang-Bao Li, Yu-Ai Duan, Yun Geng, Haibin Li, et al. A Designed Bithiopheneimide-Based Conjugated Polymer for Organic Photovoltaic with Ultrafast Charge Transfer at Donor/PC71BM Interface: Theoretical Study and Characterization, Phys. Chem. Chem. Phys. (2014) [url:http://pubs.rsc.org/en/content/articlelanding/2014/cp/c4cp03022b#!divAbstract]

369 Qun-Yan Wu, Cong-Zhi Wang, Jian-Hui Lan, et al. Theoretical Investigation on Multiple Bonds in Terminal Actinide Nitride Complexes, Inorg. Chem. (2014) [url:http://pubs.acs.org/doi/abs/10.1021/ic501006p]

370 M. Carmona-Pichardo, R.L. Camacho-Mendoza, L.A. Zarate Hernandez, et al. Activation of Pt-O and Pt-H bonds: DFT studies on adsorption of [Gd(H2O)n]3+ (n = 8 – 9) with Ptn (n=3-7) cluster, Comp. Theor. Chem. (2014) [url:http://www.sciencedirect.com/science/article/pii/S2210271X14003697]

371 Yuzhen Sun, Wenxiao Pan, Jianjie Fu, Huijuan Li, Aiqian Zhang, Role of intramolecular noncovalent interaction in conformation preference of selected short chain chlorinated paraffins, 34th International Symposium on Halogenated Persistent Organic Pollutants (2014) [url:http://mci-group.es/usbdioxin/] (term 1286)

372 Teng Wang, Jingjing Liu, Dongsheng Zhang, Hong Wei Sun, Probing the origin of opposite ion-pair binding behavior for two new calix[4]pyrrole bis-phosphonate receptors, RSC Adv. (2014) [url:http://pubs.rsc.org/en/content/articlelanding/2014/ra/c4ra05710d#!divAbstract]

373 Jie Han, Xing Dai, Yang Gao, Yan Meng, Zhigang Wang, Defect-induced Strong Localization of Uranium Dicarbide on Graphene Surface, Phys. Chem. Chem. Phys. (2014) [url:http://pubs.rsc.org/en/content/articlelanding/2014/cp/c4cp02240h#!divAbstract]

374 Xingyi Huang, Haiyang Gu, Liya Yao, Ernest Teye, Yan Wen, A Study of the Interactions Between Colorimetric Sensor Array and Volatile Organic Compounds, J. Comput. Theor. Nanosci. 11, 2304-2309 (2014) [url:http://openurl.ingenta.com/content?genre=article&issn=1546-1955&volume=11&issue=11&spage=2304&epage=2309]

375 Wenxia Niu, Hong Zhang, Peng Li, Tao Gao,
Gas-phase ammonia activation by Th, Th+, and Th2+: Reaction mechanisms, bonding analysis, and rate constants calculations, Int. J. Quantum. Chem. (2014) [url:http://onlinelibrary.wiley.com/doi/10.1002/qua.24753/abstract]

376 Xueli zhang, Xuedong Gong, A DFT-D Study on the Stability and Intramolecular Interactions of the Salts of 1,2,3- and 1,2,4-triazoles, Can. J. Chem. (2014) [url:http://www.nrcresearchpress.com/doi/abs/10.1139/cjc-2014-0343]

377 Mohammad Solimannejad, Alireza Gholipour, Mutual interplay between interactions of pi electrons with simultaneous σ-hole interactions: A computational Study, Phys. Chem. Res., 2, 1 (2014) [url:http://www.physchemres.org/article_3817_553.html]

378 ZHOU Xia-Yu, RONG Chun-Ying, LU Tian, LIU Shu-Bin, Hirshfeld Charge as Quantitative Measure of Electrophilicity and Nucleophilicit: Nitrogen Containing Systems, Acta Phys. Chim. Sin. (2014) [url:http://www.whxb.pku.edu.cn/EN/abstract/abstract28901.shtml]

379 Dean Song, Huijuan Liu, aiqian zhang and Jiuhui Qu, Fragmentation of typical sulfonamide drugs via heterolytic bond cleavage and stepwise rearrangement, RSC Adv. (2014) [url:http://pubs.rsc.org/en/content/articlelanding/2014/ra/c4ra07737g#!divAbstract]

380 Qiang Zhao, Interplay between halogen and chalcogen bonding in the XCl∙∙∙OCS∙∙∙NH3 (X = F, OH, NC, CN, and FCC) complex, J. Mol. Model. (2014) [url:http://link.springer.com/article/10.1007/s00894-014-2458-3#]

381 Cvijeta Jakobušić Brala, Ivana Fabijanić, Ana Karković Marković, Viktor Pilepić, The average local ionization energy and Fukui function of L-ascorbate, the local reactivity descriptors of antioxidant reactivity, Comp. Theor. Chem. (2014) [url:http://www.sciencedirect.com/science/article/pii/S2210271X14004046]

382 Suhong Huo, Decheng Meng, Xiayan Zhang, Lingpeng Meng, Xiaoyan Li, Bonding analysis of the donor–acceptor sandwiches CpE–MCp (E = B, Al, Ga; M = Li, Na, K; Cp = η5-C5H5), J. Mol. Model. (2014) [url:http://link.springer.com/article/10.1007/s00894-014-2455-6#]

383 Junbo Liu, Zhengqiang Dai, Bo Li, Shanshan Tang, Ruifa Jin, Utilization of theoretical studies of the imprinting ratio to guide experimental research into the molecular imprinted polymers formed using enrofloxacin and methacrylic acid, J. Mol. Model. (2014) [url:http://link.springer.com/article/10.1007/s00894-014-2456-5#]

384 Morteza Vatanparast, Cooperativity between the halogen bonding and halogen-hydride bonding in NCX⋯NCX⋯HMgY complexes (X=F, Cl, Br; Y=H, F, Cl, Br, CH3, Li), Comp. Theor. Chem. (2014) [url:http://www.sciencedirect.com/science/article/pii/S2210271X14004149]

385 Jinshan Wang, Xinjun Xu, Yuan Tian, Chuang Yao, Lidong Li, Synthesis, characterization, and application of a novel orange–red iridium(III) phosphor for solution-processed single emissive layer white organic light-emitting diodes, Synthetic. Met., 197, 90 (2014) [url:http://www.sciencedirect.com/science/article/pii/S0379677914002811]

386 Shuai Feng, Quan-Song Li, Li-Na Yang, Zhu-Zhu Sun, Thomas A. Niehaus, Ze-Sheng Li, Insights into aggregation effects on optical property and electronic coupling of organic dyes in dye sensitized solar cells, J. Power Sources (2014) [url:http://www.sciencedirect.com/science/article/pii/S0378775314014797]

387 Dong-Mei Tian, Na-Na Ma, Wen-Yong Wang, Jiao Wang, Chang-Li Zhu, Yong-Qing Qiu, Mechanistic insight into the second-order nonlinear optical properties of Ru-coordinated DTE complexes: Photoisomerization, redox, and protonation switches, J. Organomet. Chem., 772-773, 100 (2014) [url:http://www.sciencedirect.com/science/article/pii/S0022328X14004264]

388 Francesco Muniz-Miranda, Maria Cristina Menziani, Alfonso Pedone, DFT and TD-DFT Assessment of the Structural and Optoelectronic Properties of Organic-Ag14 Nanocluster, J. Phys. Chem. A (2014) [url:http://pubs.acs.org/doi/abs/10.1021/jp507679f?src=recsys]

389 Nan-nan Liu, Si-meng Gao, Yihong ding, Ca-Ca interaction in inverse sandwich Ca-C8H8-Ca, Dalton Trans. (2014) [url:http://pubs.rsc.org/en/content/articlelanding/2014/dt/c4dt02282c]

390 肖祎, 碱基不同配对构型氢键作用机理及电子特性理论研究, 西南大学硕士论文(2014) [url:http://cdmd.cnki.com.cn/Article/CDMD-10635-1014260660.htm]

391 Michael B. Pastor, Qinliang Zhao, A DFT Investigation on the Electronic Properties of Octahaloditechnetate Anions: Correlation between Charge and Bond Strength, Inorg. Chim. Acta (2014) [url:http://www.sciencedirect.com/science/article/pii/S0020169314005830]

392 Ji Zhang, Jian-Zhao Zhang, Haibin Li, Yong Wu, Yun Geng and Zhong-Min Su, Rational modifications on champion porphyrin dye SM315 by using different electron-withdrawing moieties toward high performance dye-sensitized solar cells, Phys. Chem. Chem. Phys. (2014) [url:http://pubs.rsc.org/en/Content/ArticleLanding/2014/CP/C4CP03355H#!divAbstract]

393 Zhi-Feng Li, Xiao-Ping Yang Li Hui-Xue and Zhen Guo, Electronic Structure of Gold Carbonyl Compounds RAuL (R = CF3, BO, Br, Cl, CH3, HCC, Mes3P, SIDipp; L = CO, N2, BO) and Origins of Aurophilic Interactions in the Clusters [RAuL]n (n = 2–4): A Theoretical Study, Organometallics (2014) [url:http://pubs.acs.org/doi/abs/10.1021/om4007505?src=recsys]

394 Fenggang Liu, Yuhui Yang, Shengyu Cong, Haoran Wang, et al. Comparison of second-order nonlinear optical chromophores with D–π–A, D–A–π–A and D–D–π–A architectures: diverse NLO effects and interesting optical behavior, RSC Adv. (2014) [url:http://pubs.rsc.org/en/content/articlelanding/2014/ra/c4ra08951k#!divAbstract]

395 Zhongtao Zhang and C. Heath Turner, Redox Properties of Graphenes Functionalized with Cyclopentadiene–Transition Metal Complexes: A Potential Redox-Active Material, J. Phys. Chem. C (2014) [url:http://pubs.acs.org/doi/abs/10.1021/jp508279n]

396 Ekaterina Bartashevich, Elena Troitskaya, Ángel Martín Pendás, Vladimir Tsirelson, Understanding the bifurcated halogen bonding N…Hal…N in bidentate diazaheterocyclic compounds, Comp. Theor. Chem. (2014) [url:http://www.sciencedirect.com/science/article/pii/S2210271X14004307]

397 YAO Wen-Zhi, LU Zhang-Hui, LI Si-Dian, A Comparative Study of Geometric and Electronic Structures of B2Au4, Al2Au4 and BAlAu4 Based on Ab Initio Theory, Acta Phys. Chim. Sin. [url:http://www.whxb.pku.edu.cn/EN/abstract/abstract28910.shtml]

398 Devendra Mani and Elangannan Arunan, The X-C•••π (X=F/Cl/Br/CN) Carbon Bond, J. Phys. Chem. A (2014) [url:http://pubs.acs.org/doi/abs/10.1021/jp507849g]

399 Yanhua Wang, Jianying Tong, Weihong Wu, Yunxiang Lu, Halogen bonds between I2 and ion pairs: Interpreting the ability of ionic liquids in efficient capture of radioactive iodine, Comp. Theor. Chem. (2014) [url:http://www.sciencedirect.com/science/article/pii/S2210271X14004356]

400 Shaminder Singh, Pravin J. Wanjari, Sonam Bhatia, Design, synthesis, biological evaluation and toxicity studies of N,N-disubstituted biguanides as quorum sensing inhibitors. Med. Chem. Res. (2014) [url:http://link.springer.com/article/10.1007/s00044-014-1255-y]

401 Mei-Yu Yeha and Hsin-Chieh Lin, Theoretical analysis of the intermolecular interactions in naphthalene diimide and pyrene complexes, Phys. Chem. Chem. Phys. (2014) [url:http://pubs.rsc.org/en/content/articlelanding/2014/cp/c4cp03879g#!divAbstract]

402 Qunyan Wu, Jianhui Lan, Cong-Zhi Wang, Yuliang Zhao, Zhifang Chai and Wei-Qun Shi, Understanding the Interactions of Neptunium and Plutonium Ions with Graphene Oxide: Scalar-relativistic DFT Investigations, J. Phys. Chem. A (2014) [url:http://pubs.acs.org/doi/abs/10.1021/jp5069945]

403 Ran Li, Peipei Liu, Shanshan Shen, et al.
Multiple weak interaction-assisted SERS detection platform for triadimefon, J. Raman Spectrosc. (2014) [url:http://onlinelibrary.wiley.com/doi/10.1002/jrs.4594/abstract]

404 Fangfang Zhou, Ruirui Liu, Ping Li and houyu Zhang, On the properties of S∙∙∙O and S∙∙∙π noncovalent interactions: analysis on geometry, interaction energy and electron density, New J. Chem. (2014) [url:http://pubs.rsc.org/en/content/articlelanding/2014/nj/c4nj01420k#!divAbstract]

405 Mohammad Reza Bozorgmehr, Jamshidkhan Chamani, Ghodsiye Moslehi, Spectroscopic and DFT investigation of interactions between cyclophosphamide and aspirin with lysozyme as binary and ternary systems, J. Biomol. Struct. Dyn. (2014) [url:http://www.tandfonline.com/doi/abs/10.1080/07391102.2014.967299]

406 Qin Hua Li, Peng Cheng Wang, Ming Lu, The importance of molecular conformation to the properties: a DFT study of the polynitro heterocyclic compounds based on dodecahydrodiimidazo [4,5-b:4′,5′-e]pyrazine structure, Struct. Chem. (2014) [url:http://link.springer.com/article/10.1007%2Fs11224-014-0524-1]

407 Mwadham M. Kabanda, Van Tan Tran, Kamogelo, et al. Conformational, electronic and antioxidant properties of lucidone, linderone and methyllinderone: DFT, QTAIM and NBO studies, Mol. Phys. (2014) [url:http://www.tandfonline.com/doi/abs/10.1080/00268976.2014.969343]

408 Iván González-Veloso, Jorge A. Carrazana-García, Daniela Josa, et al. NCI analysis of the interaction cation···π in complexes with molecular bowls derived from fullerene, Comp. Theor. Chem. (2014) [url:http://www.sciencedirect.com/science/article/pii/S2210271X14004605]

409 Xiayan Zhang, Xiaoyan Li, Yanli Zeng, Zheng Sun and Lingpeng Meng, Enhancing σ/π-type Copper(I)•••thiophene interactions by metal doping (metal = Li, Na, K, Ca, Sc), Dalton Trans. (2014) [url:http://pubs.rsc.org/en/content/articlelanding/2014/dt/c4dt02286f#divAbstract]

410 Qinghua Zhang, Jiaheng Zhang, Xiujuan Qi, Jean'ne M. Shreeve, Molecular Design and Property Prediction of High Density Polynitro [3.3.3]-Propellane-Derivatized Frameworks as Potential High Explosives, J. Phys. Chem. A (2014) [url:http://pubs.acs.org/doi/abs/10.1021/jp509549q]

411 Guangli Yang, Wenwen Cui, Xiaolei Zhu, Ruiying Yue, An insight into the structures, stabilities, and bond character of BnPt (n=1∼6) clusters, J. Mol. Model. (2014) [url:http://link.springer.com/article/10.1007/s00894-014-2482-3]

412 Munmun Khatua, Sudip Pan, Pratim K. Chattaraj, Confinement of (HF)2 in Cn (n = 60, 70, 80, 90) Cages, Chem. Phys. Lett. (2014) [url:http://www.sciencedirect.com/science/article/pii/S0009261414008781]

413 Yuan Wang, Sheng-Hua Li, Yu-Chuan Li, Ru bo Zhang, Dong Wang and Si-Ping Pang, A Comparative Study of Structure, Energetic Performance and Stability of Nitro-NNO-azoxy Substituted Explosives, J. Mater. Chem. A (2014) [url:http://pubs.rsc.org/en/content/articlelanding/2014/ta/c4ta04716h#!divAbstract]

414 Xin-Juan Hou, Huiquan Li, Shaopeng Li, and Peng He, Theoretical Study of the Intercalation Behavior of Ethylene Glycol on Kaolinite, J. Phys. Chem. C (2014) [url:http://pubs.acs.org/doi/abs/10.1021/jp506628n]

415 James R Buchwald, Subhadeep Kal and Peter H. Dinolfo, Determination of the Mechanism of Electrocatalytic Water Oxidation by a Dimanganese Tetrakis-Schiff Base Complex-Comparison of Density Functional Theory Calculations with Experiment, J. Phys. Chem. C, 118, 25869 (2014) [url:http://pubs.acs.org/doi/abs/10.1021/jp505774h]

416 Qing-Lan Li, Yanfang Sun, Yu-Long Sun, et al. Mesoporous Silica Nanoparticles Coated by Layer-by-Layer Self-Assembly Using Cucurbit[7]uril for in Vitro and in Vivo Anticancer Drug Release, Chem. Mater. (2014) [url:http://pubs.acs.org/doi/abs/10.1021/cm503304p?journalCode=cmatex]

417 Xin-Yao Ren, Yong Wu, Guogang Shan, Li Wang, Yun Geng and Zhong-Min Su, Unveiling photophysical properties of cyclometalated iridium(III) complexes with azadipyrromethene and dipyrromethene ancillary: a theoretical perspective, RSC Adv. (2014) [url:http://pubs.rsc.org/en/content/articlelanding/2014/ra/c4ra07041k#divAbstract]

418 Qiong Xiao, Ji Zheng, Mian Li, Shun-Ze Zhan, Jun-Hao Wang and Dan Li, Mechanically Triggered Fluorescence/Phosphorescence Switching in the Excimers of Planar Trinuclear Copper(I) Pyrazolate Complexes, Inorg. Chem. (2014) [url:http://pubs.acs.org/doi/abs/10.1021/ic5016687?journalCode=inocaj]

419 Yi Zheng, Jun Liu, Xiaoning Yang, Jun Wang, Interaction between phosphomolybdic anion and imidazolium cation in polyoxometalates-based ionic liquids: a quantum mechanics study, J. Mol. Model. (2014) [url:http://link.springer.com/article/10.1007/s00894-014-2495-y]

420 Chao Zheng, Chun-Xiang Zhuo and Shu-Li You, Mechanistic Insights into the Pd-Catalyzed Intermolecular Asymmetric Allylic Dearomatization of Multisubstituted Pyrroles: Understanding the Remarkable Regio- and Enantioselectivity, J. Am. Chem. Soc. (2014) [url:http://pubs.acs.org/doi/abs/10.1021/ja5080135?journalCode=jacsat]

421 Raymundo Hernández-Esparza, Sol-Milena Mejía-Chica, Andy D. Zapata-Escobar, Grid-based algorithm to search critical points, in the electron density, accelerated by graphics processing units, J. Comp. Chem. (2014) [url:http://onlinelibrary.wiley.com/doi/10.1002/jcc.23752/abstract]

422 Василий Николаевич Коротенко, Анна Николаевна Егорова, Владимир Григорьевич Цирельсон, ПОВЕРХНОСТЬ ПОТЕНЦИАЛЬНОЙ ЭНЕРГИИ И ВНУТРИМОЛЕКУЛЯРНЫЕ НЕКОВАЛЕНТНЫЕ ВЗАИМОДЕЙСТВИЯ В МОЛЕКУЛЕ СЕРИНА, Успехи в химии и химической технологии, 28, 103 (2014) [url:http://acct.muctr.ru/article/issue/151/103/]

423 Yonglan Liu, Jin Zhang, Xiaohua Chen, Jie Zheng, Guixue Wanga and Guizhao Liang, Insights into the adsorption of simple benzene derivatives on carbon nanotubes, RSC Adv. (2014) [url:http://pubs.rsc.org/en/content/articlelanding/2014/ra/c4ra10195b#divAbstract]

424 Caglar Karaca, Ahmet Atac, Mehmet Karabacak, Conformational analysis, spectroscopic study (FT-IR, FT-Raman, UV, 1H and 13C NMR), molecular orbital energy and NLO properties of 5-iodosalicylic acid, Spectrochimica Acta Part A (2014) [url:http://www.sciencedirect.com/science/article/pii/S1386142514013778]

425 Ondrej Kroutil, Ingrid Romancová, Miroslav Sip, Zdenek Chval, Cy3 and Cy5 Dyes Terminally Attached to 5’C End of DNA: Structure, Dynamics and Energetics, J. Phys. Chem. B (2014) [url:http://pubs.acs.org/doi/abs/10.1021/jp509459y?journalCode=jpcbfk]

426 Tian Longlong, Zhang Xin, Qi Wei, et al. The adsorption of water-soluble ionic liquids on graphene oxide of different oxygen content, RSC Adv. (2014) [url:http://pubs.rsc.org/en/content/articlehtml/2014/ra/c4ra09422k]

427 Li Wang, Wen-Yong Wang, Na-Na Ma, et al. Interlayer charge-transfer in impacting the second hyperpolarizabilities: radical and cation species of hexathiophenalenylium and its nitro dimers, J. Mol. Graph. Model. (2014) [url:http://www.sciencedirect.com/science/article/pii/S1093326314001740]

428 Sudip Pan, Ashutosh Gupta, Diego Moreno, Subhajit Mandal, Gabriel Merino, Pratim M Chattaraj, Metastable behavior of Noble Gas inserted Tin and Lead Fluorides, Phys. Chem. Chem. Phys. (2014) [url:http://pubs.rsc.org/en/content/articlehtml/2014/cp/c4cp03856h]

429 Dianyong Tang, Zhongzhu Chen, Jin Zhang, Ying Tang, Zhigang Xu, Computational Study on Cycloisomerization/Oxidative Dimerization of Aryl Propargyl Ethers Catalyzed by Gold Nanoclusters: Mechanism and Selectivity, Organometallics (2014) [url:http://pubs.acs.org/doi/abs/10.1021/om5009499]

430 Weihong Wu, Yunxiang Lu, Hairong Ding, Peng Chang Jun and Honglai Liu, The acidity/basicity of metal-containing ionic liquids: insights from surface analysis and Fukui function, Phys. Chem. Chem. Phys. (2014) [url:http://pubs.rsc.org/en/content/articlehtml/2014/cp/c4cp04603j]

431 Peijun Xu, Jinguang Wang, Yong Xu, et al., Binding Modes and Interaction Mechanism Between Different Base Pairs and Methylene Blue Trihydrate: A Quantum Mechanics Study, Binding Modes and Interaction Mechanism Between Different Base Pairs and Methylene Blue Trihydrate: A Quantum Mechanics Study, Advances in Experimental Medicine and Biology, 827, 187-203 (2015) [url:http://link.springer.com/chapter/10.1007/978-94-017-9245-5_12]

432 Haoran Wang, Fenggang Liu, Yuhui Yang, et al., Study on two thermostable NLO chromophores with different π-electron bridges using fluorene as donor, New J. Chem. (2014) [url:http://pubs.rsc.org/en/content/articlehtml/2014/nj/c4nj01653j]

433 Jiang-Bo Xie, Wen-Jing Shi, A theoretical investigation on the cooperativity effect, reduced density gradient, stability and aromaticity in the benzonitrile∙∙∙H2O complex with Na+ or Cl–, Ind. J. Chem. A (2014) [url:http://nopr.niscair.res.in/handle/123456789/29924]

434 Zhuo Yang, Zhijian Xu, Yingtao Liu, et al., Unstable, Meta-stable or Stable Halogen Bonding Interaction Involving Negatively Charged Donors? A Statistical and Computational Chemistry Study, J. Phys. Chem. B (2014) [url:http://pubs.acs.org/doi/abs/10.1021/jp506291v]

435 Tao Jia, Zuosheng Peng, Qi Li, Tao Zhu, Qiong Hou and Lintao Hou, Synthesis of four-armed triphenylamine-based molecules and their applications in organic solar cells, New J. Chem. (2014) [url:http://pubs.rsc.org/en/content/articlehtml/2014/nj/c4nj01537a]

436 Л.М. Булатова, И.Д. Юшина, Е.В. Барташевич, ЛОКАЛЬНЫЕ СВОЙСТВА ЭЛЕКТРОННОЙ ПЛОТНОСТИ И РАМАН-СПЕКТРЫ КОМПЛЕКСОВ МОЛЕКУЛЯРНОГО ЙОДА, Cyberleninka, 6, 21-28 (2014) [url:http://cyberleninka.ru/article/n/lokalnye-svoystva-elektronnoy-plotnosti-i-raman-spektry-kompleksov-molekulyarnogo-yoda]

437 Xueli Zhang, Junqing Yang, Xuedong Gong, Theoretical studies on the stability of salts formed by 3-substituted 6-nitraminotetrazines with different cations, J. Mol. Model. (2014) [url:http://link.springer.com/article/10.1007/s00894-014-2521-0#]

438 Wen-Yong Wang, Yuhe Kan, Li Wang, Shi-Ling Sun and Yong-Qing Qiu, Large Nonlinear Optical Responses of Dimers Bearing a Donor and Acceptor: Long, Intradimer Multicenter Bonding, J. Phys. Chem. C (2014) [url:http://pubs.acs.org/doi/abs/10.1021/jp506681k]

439 Luís Pinto da Silva, Joaquim C. G. Esteves da Silva, Theoretical Study of the Nontraditional Enol-Based Photoacidity of Firefly Oxyluciferin, ChemPhysChem (2014) [url:http://onlinelibrary.wiley.com/doi/10.1002/cphc.201402533/abstract]

440 Mengfu He, Hongquan Fu, Benfang Su, et al., Theoretical Insight into the Coordination of Cyclic β-D-Glucose to [Al(OH)(aq)]2+ and [Al(OH)2(aq)]1+ Ions, J. Phys. Chem. B (2014) [url:http://pubs.acs.org/doi/abs/10.1021/jp5060099]

441 Di Fan, Yuanping Yi, Zhendong Li, et al., Solvent Effects on the Optical Spectra and Excited-State Decay of triphenylamine-thiadiazole with Hybridized Local Excitation and Intramolecular Charge Transfer, J. Phys. Chem. A (2014) [url:http://pubs.acs.org/doi/abs/10.1021/jp5099409]

442 Simplicio González-Montiel, Diego Martínez-Otero, Noemí Andrade-López, et al. Experimental and theoretical studies of C–H•••M interactions in palladium and platinum complexes derived from 1,2-bis-(2-hydroxymethylphenylthio)ethane, Polyhedron (2014) [url:http://www.sciencedirect.com/science/article/pii/S0277538714007141]

443 Slavko Radenković, Jelena Kojić, Jelena Petronijević and Marija Antić, Effect of Benzo-Annelation on Local Aromaticity in Heterocyclic Conjugated Compounds, J. Phys. Chem. A (2014) [url:http://pubs.acs.org/doi/abs/10.1021/jp507309m]

444 Shivani, Alka Misra, Poonam Tandon, Reaction Between CH2 and HCCN: A Theoretical Approach to Acrylonitrile Formation in the Interstellar Medium, Origins of Life and Evolution of Biospheres (2014) [url:http://link.springer.com/article/10.1007/s11084-014-9373-6]

445 Bojana D. Ostojić, Dragana S. Đorđević, Two nitro derivatives of azabenzo[a]pyrene N-oxide: Electronic properties and their relation to mutagenic activity, J. Hazard. Mater. (2014) [url:http://www.sciencedirect.com/science/article/pii/S030438941400939X]

446 Yansun Yao, Xue Yong, John S Tse and Michael James Greschner, Dihydrogen Bonding in Compressed Ammonia Borane and Its Roles in Structural Stability, J. Phys. Chem. C (2014) [url:http://pubs.acs.org/doi/abs/10.1021/jp509633h]

447 Rabindranath Lo, Bishwajit Ganguly, Revealing Halogen bonding Interactions with Anomeric Systems: An ab initio Quantum Chemical Studies, J. Mol. Graph. Model. (2014) [url:http://www.sciencedirect.com/science/article/pii/S109332631400196X]

448 Xuesong Chen, Zhiling Huang, Ju Xie, Theoretical Investigation on the weak Interaction between Calix[4]pyrrole and Oxoanions/ Ion pairs, Chemistry Online, 77, 1100 (2014) [url:http://www.hxtb.org/ch/reader/view_abstract.aspx?file_no=20140627001&flag=1]

449 Ibon Alkorta, Jose Elguero, Mó Otilia, Manuel Yanez and Janet E. Del Bene, Using Beryllium Bonds to Change Halogen Bonds From Traditional to Chlorine-shared to Ion-pair, Phys. Chem. Chem. Phys. (2014) [url:http://pubs.rsc.org/en/content/articlehtml/2014/cp/c4cp04574b]

450 Xueli Zhang, Junqing Yang, Ming Lu, Xuedong Gong, Theoretical studies on stability and pyrolysis mechanism of salts formed by N5− and metallic cations Na+, Fe2+ and Ni2+, Struct. Chem. (2014) [url:http://link.springer.com/article/10.1007/s11224-014-0536-x]

451 Iulia Păuşescu, Mihai Medeleanu, Mircea Ştefănescu, Francisc Peter, Raluca Pop, A DFT Study on the Stability and Aromaticity of Heterobenzenes Containing Group 15 Elements, Heteroatom Chem. (2014) [url:http://onlinelibrary.wiley.com/doi/10.1002/hc.21250/abstract]

452 Hong Zheng, Xiang Zhao, Ling He, Wei-Wei Wang and Shigeru Nagase, Quantum Chemical Determination of Novel C82 Monometallofullerenes Involving a Heterogeneous Group, Inorg. Chem. (2014) [url:http://pubs.acs.org/doi/abs/10.1021/ic501911z]

453 Qisheng Zhang, Hirokazu Kuwabara, William J. Potscavage, Shuping Huang, Yasuhiro Hatae, Takumi Shibata and Chihaya Adachi, Anthraquinone-Based Intramolecular-Charge-Transfer Compounds: Computational Molecular Design, Thermally Activated Delayed Fluorescence, and Highly-Efficient Red Electroluminescence, J. Am. Chem. Soc. (2014) [url:http://pubs.acs.org/doi/abs/10.1021/ja510144h]

454 Pezhman Zarabadi-Poor and Joaquín Barroso-Flores, Theoretical Assessment of the Selective Fluorescence Quenching of 1-amino-8-naphthol-3,6-disulphonic Acid (H-Acid) Complexes with Zn2+, Cd2+ and Hg2+. A DFT and TD-DFT Study, J. Phys. Chem. A (2014) [url:http://pubs.acs.org/doi/abs/10.1021/jp511084w]

455 Nian Zhao, Fuxing Sun, Shixing Zhang, et al. Deprotonation-Triggered Stokes Shift Fluorescence of an Unexpected Basic-Stable Metal–Organic Framework, Inorg. Chem. (2014) [url:http://pubs.acs.org/doi/abs/10.1021/ic501560z]

456 Joaquim C G Esteves da Silva, Luís Pinto da Silva, Margarida S. Miranda and Paulo Ferreira, Theoretical Study of the UV Absorption of 4-MethylBenzylidene Camphor: From the UVB to the UVA Region, Photochem. Photobiol. Sci. (2014) [url:http://pubs.rsc.org/en/content/articlehtml/2014/pp/c4pp00392f]

457 Torsten Bruhn and Christian Bruckner, Origin of the absorption spectra of porphyrin N- and dithiaporphyrin S-oxides in their neutral and protonated states, Phys. Chem. Chem. Phys. (2014) [url:http://pubs.rsc.org/en/content/articlehtml/2014/cp/c4cp04675g]

458 Zhenyun Pan, Xing Liu, Jie Zhao, Xuefeng Wang, Infrared Spectra of HMSH and HMMSH (M = Zn, Cd, Hg) in Solid Argon, J. Mol. Spectro. (2014) [url:http://www.sciencedirect.com/science/article/pii/S0022285214002562]

459 Eirik Lyngvi, Italo A. Sanhueza, Franziska Schoenebeck, Dispersion Makes the Difference: Bisligated Transition States Found for the Oxidative Addition of Pd(PtBu3)2 to Ar-OSO2R and Dispersion-Controlled Chemoselectivity in Reactions with Pd[P(iPr)(tBu2)]2, Organometallics (2014) [url:http://pubs.acs.org/doi/abs/10.1021/om501199t]

460 Hui-Ying Xu, Wei Wang, Jian-Wei Zou and Xiao-Lu Xu, Theoretical calculations of π-type pnicogen bonds in the triad intermolecular complexes, J. Theor. Comput. Chem. (2014) [url:http://www.worldscientific.com/doi/abs/10.1142/S0219633614500680]

461 Mohammad Esmail Alikhani, Laurent Manceron, The copper carbonyl complexes revisited: why are the infrared spectra and structures of copper mono and dicarbonyl so different?, J. Mol. Spectro. (2014) [url:http://www.sciencedirect.com/science/article/pii/S0022285214002653]

462 Jingjing Liu, Sheng Fang, Wei Liu, Meiyan Wang, Fu-Ming Tao and Jingyao Liu, Mechanism of the Gaseous Hydrolysis Reaction of SO2: Effects of NH3 vs. H2O, J. Phys. Chem. A (2014) [url:http://pubs.acs.org/doi/abs/10.1021/jp5086075]

463 Jian Zhang, Bin Zhou, Zhen-Rong Sun and Xue-Bin Wang, Photoelectron spectroscopy and theoretical studies of anion–π interactions: binding strength and anion specificity, Phys. Chem. Chem. Phys. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2014/cp/c4cp04687k]

464 Jiewei Li, Yuyu Liu, Linghai Xie, Jingzhi Shang, Yan Qian, Ming-Dong Yi, Ting Yu and Wei Huang, Revealing the interactions between pentagon-octagon-pentagon defect graphene and organic donor/acceptor molecules: a theoretical study, Phys. Chem. Chem. Phys. (2014) [url:http://pubs.rsc.org/en/content/articlehtml/2014/cp/c4cp04900d]

465 Yi Gou, Yao Zhang, Jinxu Qi, Zuping Zhou, Feng Yang, Hong Liang, Enhancing the copper(II) complexes cytotoxicity to cancer cells through bound to human serum albumin, J. Inorg. Biochem. (2014) [url:http://www.sciencedirect.com/science/article/pii/S0162013414003055]

466 Yujie Sheng, Junyao Yao, Qibin Chen and Honglai Liu, Effect of 1D Twisted Water Chains Confined in Channels Formed by a Gemini Amphiphile on its Crystal Stability, CrystEngComm (2014) [url:http://pubs.rsc.org/en/content/articlehtml/2014/ce/c4ce01879f]

467 ZHU Chang-Li, WANG Wen-Yong, TIAN Dong-Mei, WANG Jiao, QIU Yong-Qing, Second-Order Nonlinear Optical Properties of Bis-cyclometalated Iridium(Ⅲ) Isocyanide Complexes, Acta Phys. Chim. Sin. (2014) [url:http://www.whxb.pku.edu.cn/EN/abstract/abstract28979.shtml]

468 Peng Li, Wenxia Niu, Tao Gao, Mechanistic aspects of the reaction of uranium atom with H2O in the gas phase, Journal of Radioanalytical and Nuclear Chemistry (2014) [url:http://link.springer.com/article/10.1007/s10967-014-3860-0]

469 Qingyun Wang, Yongchun Tong, Xinjian Xu, A theoretical study of the binding mechanisms of atomic platinum on Be-, B-, N-, O-doped (6, 6) single-walled carbon nanotubes, Struct. Chem. (2014) [url:http://link.springer.com/article/10.1007/s11224-014-0551-y]

470 junqing yang, xuedong gong and Gui-Xiang Wang Wang, 1H/2H and azide/tetrazole isomerizations and their effects on the aromaticity and stability of azido triazoles, RSC Adv. (2014) [url:http://pubs.rsc.org/en/content/articlehtml/2014/ra/c4ra14560g]

471 Dipak Kumar Roy, Bijan Mondal, R. S. Anju and Sundargopal Ghosh, Chemistry of Diruthenium and Dirhodium Analogues of Pentaborane(9): Synthesis and Characterization of Metal N,S-Heterocyclic Carbene and B-Agostic Complexes, Chem. Eur.-J. (2014) [url:http://onlinelibrary.wiley.com/doi/10.1002/chem.201405218/abstract]

472 Esteban Gabriel Vega-Hissi, Rodrigo Tosso, Ricardo Daniel Enriz and Lucas Joel Gutierrez, Molecular insight into the interaction mechanisms of amino-2H-imidazole derivatives with BACE1 protease: A QM/MM and QTAIM study, Int. J. Quantum Chem. (2014) [url:http://onlinelibrary.wiley.com/doi/10.1002/qua.24854/abstract]

473 Caglar Karaca, Ahmet Atac, Mehmet Karabacak, Quantum chemical calculation (electronic and topologic) and experimental (FT-IR, FT-Raman and UV) analysis of isonicotinic acid N-oxide, Spectrochim. Acta A (2014) [url:http://www.sciencedirect.com/science/article/pii/S1386142514018642]

474 Juan Luo, Congzhi Wang, Jianhui Lan, Qunyan Wu, Yuliang Zhao, Zhifang Chai, Changming Nie and Weiqun Shi, Theoretical Studies on the AnO2n+ (An=U, Np; n=1, 2) Complexes with Di-(2-ethylhexyl) Phosphoric Acid, Dalton Trans. (2014) [url:http://pubs.rsc.org/en/content/articlehtml/2014/dt/c4dt03321c]

475 Xin-Juan Hou, Huiquan Li, Peng He, Theoretical investigation for adsorption of CO2 and CO on MIL-101 compounds with unsaturated metal sites, Comp. Theor. Chem. (2014) [url:http://www.sciencedirect.com/science/article/pii/S2210271X14005477]

476 Jun Zhang, Michael Dolg, Labile Capping Bonds in Lanthanide(III) Complexes: Shorter and Weaker, J. Phys. Chem. A (2014) [url:http://pubs.acs.org/doi/abs/10.1021/jp511043c]

477 ASHIM BAISHYA, V RAO MUNDLAPATI, SHARANAPPA NEMBENNA, HIMANSU S BISWAL, Structure, bonding and energetics of N-heterocyclic carbene (NHC) stabilized low oxidation state group 2 (Be, Mg, Ca, Sr and Ba) metal complexes: A theoretical study, J. Chem. Sci., 126, 1781 (2014)

478 Fanchen Meng, Zuowan Zhou, Pinliang Zhang, et al. Encapsulation of an f-block metal atom/ion to enhance the stability of C20 with the Ih symmetry, Phys. Chem. Chem. Phys. (2015) [url:http://pubs.rsc.org/en/content/articlelanding/2015/cp/c4cp03159h#!divAbstract]

479 Debdutta Chakraborty, Pratim Kumar Chattaraj, Confinement induced binding in noble gas atoms within a BN-doped carbon nanotube, Chem. Phys. Lett. (2015) [url:http://www.sciencedirect.com/science/article/pii/S0009261414010835]

480 Fatih Ucun, Ahmet Tokatlı, (g: The new aromaticty index based on g–factor calculation applied for polycyclic benzene rings, Chem. Phys. Lett. (2014) [url:http://www.sciencedirect.com/science/article/pii/S000926141400997X]

481 Yan-Ni Shi, Yi-Ming Shi, Lian Yang, et al. Lignans and aromatic glycosides from Piper wallichii and their antithrombotic activities, J. Ethnopharmacol. (2014) [url:http://www.sciencedirect.com/science/article/pii/S0378874114009428]

482 Wenping Lv, Guiju Xu, Hongyan Zhang, Interlayer Water Regulates the Bio-nano Interface of a β-sheet Protein stacking on Graphene, Scientific Report (2015) [url:http://www.nature.com/srep/2015/150105/srep07572/full/srep07572.html]

483 Anton S. Lytvynenko, Sergey V. Kolotilov, Mikhail A. Kiskin, et al. Modeling of catalytically active metal complex species and intermediates in reactions of organic halides electroreduction, Phys. Chem. Chem. Phys. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/cp/c4cp04218b]

484 Chunying Rong, Tian Lu, Paul Ayers, Pratim Chattaraj and Shubin Liu, Scaling Properties of Information-Theoretic Quantities in Density Functional Reactivity Theory, Phys. Chem. Chem. Phys. (2015) [url:http://pubs.rsc.org/en/Content/ArticleLanding/2015/CP/C4CP05609D]

485 Hong-Ying Zhuo, Qingzhong Li, Wenzuo Li and Jianbo Cheng, Dual role of Lewis acid and base for pnicogen and unexpected interplay between pnicogen bond and coordination interaction in H3N∙∙∙FH2X∙∙∙MCN (X = P and As; M = Cu, Ag, and Au), New J. Chem. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/nj/c4nj02051k]

486 Xueli Zhang, Xuedong Gong, Theoretical studies on the structures, intra- and inter-molecular hydrogen bonding interactions in HNF and HNF–H2O clusters in the gaseous, aqueous and solid phases, Mol. Simulat. (2015) [url:http://www.tandfonline.com/doi/abs/10.1080/08927022.2014.999237]

487 Kun Yuan, Jing-Shuang Dang, Yi-Jun Guo and Xiang Zhao, Theoretical prediction of the host–guest interactions between novel photoresponsive nanorings and C60: A strategy for facile encapsulation and release of fullerene, J. Comp. Chem. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/jcc.23824/full]

488 Lei Liu, Xiaofang Chen, Jieshan Qiua and Ce Hao, New insights into the nitroaromatics-detection mechanism of the luminescent metal–organic framework sensor, Dalton Trans. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2014/dt/c4dt03185g]

489 Nirod Kumar Sarangi, Nivarthi Ramesh and Archita Patnaik, Structure and dynamics of H2O vis-á-vis phenylalanine recognition at a DPPC lipid membrane via interfacial H-bond types: Insights from polarized FT-IRRAS and ADMP simulations, J. Chem. Phys. (2015) [url:http://scitation.aip.org/content/aip/journal/jcp/142/2/10.1063/1.4905075]

490 Sergey V Bondarchuk and B F Minaev, Thermally accessible triplet state of π-nucleophiles does exist: Verdict from first principles study of ethylene interaction with copper species, RSC Adv. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/ra/c4ra12422g]

491 Jiaheng Zhang, Qinghua Zhang, Thao T. Vo, Damon A. Parrish and Jean'ne M. Shreeve, Energetic Salts with π-Stacking and Hydrogen-Bonding Interactions Lead the Way to Future Energetic Materials, J. Am. Chem. Soc. (2015) [url:http://pubs.acs.org/doi/abs/10.1021/ja5126275]

492 Lei Liu, Xiaofang Chen, Jieshan Qiu and Ce Hao, New insights into the nitroaromatics-detection mechanism of the luminescent metal–organic framework sensor, Dalton Trans. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2014/dt/c4dt03185g]

493 Babu Balaji, Babita Balakrishnan, Sravanakumar Perumalla, et al. Photocytotoxic oxovanadium(IV) complexes of ferrocenyl-terpyridine and acetylacetonate derivatives, Euro. J. Med. Chem., 92, 332 (2015) [url:http://www.sciencedirect.com/science/article/pii/S0223523415000148]

494 Qunyan Wu, Jianhui Lan, Cong-Zhi Wang, et al. Terminal U≡E (E=N, P, As, Sb, Bi) Bonds in Uranium Complexes: A Theoretical Perspective, J. Phys. Chem. A (2015) [url:http://pubs.acs.org/doi/abs/10.1021/jp512950j]

495 RENQING LÜ, JIN LIN, XIN ZHAO, THEORETICAL STUDY ON INTERACTIONS BETWEEN CU-BASED IONIC LIQUID AND PROPANE/PROPYLENE, J. Chil. Chem. Soc. (2015) [url:http://www.scielo.cl/scielo.php?pid=S0717-97072014000400025&script=sci_arttext]

496 Xinhong Qiu, Keiko Sasakia, Kwadwo Osseo-Asare, et al. Sorption of H3BO3/B(OH)4- on calcined LDHs including different divalent metals, J. Colloid Interf. Sci. [url:http://www.sciencedirect.com/science/article/pii/S0021979715000053]

497 Mannix P. Balanay, Camille Marie G. Enopia, Sang Hee Lee, Dong Hee Kim, Theoretical design of triphenylamine-based derivatives with asymmetric D-D-π-A configuration for dye-sensitized solar cells, Spectrochim. Acta A (2015) [url:http://www.sciencedirect.com/science/article/pii/S1386142515000128]

498 Liang Zhang, Jing-Mei Wang, Quan-Rui Wang, et al. Theoretical investigation on SnCl4-catalyzed tandem dimerization/oxy-2-azonia-Cope rearrangements between β,γ-unsaturated ketones and imines, Theor. Chem. Acc. (2015) [url:http://link.springer.com/article/10.1007/s00214-014-1606-2#]

499 Sen Wang, Zhihong Wei, Yanyan Chen, Methanol-to-Olefins over H-MCM-22 Zeolite: A Theoretical Study on the Catalytic Roles of Various Pores, ACS Catal. (2015) [url:http://pubs.acs.org/doi/abs/10.1021/cs501232r]

500 Youxiong Wu, Hongyang Ren, Yifang Wu, Bingxi Wang, Theoretical Study of Energy Gaps for Naphthalimide-based Charge Transfer Compounds. Acta Chim. Sin. (2015) [url:http://sioc-journal.cn/Jwk_hxxb/CN/abstract/abstract344789.shtml]

501 Jianguo Zhang, Piao He, Kun Wang, Xin Yin, Xin Jin and Tonglai Zhang, Extensive Theoretical Studies on Two New members of the FOX-7 family: 5-(dinitromethylene)-1,4-dinitramino-Tetrazole and 1,1'-dinitro-4,4'-diamino-5,5'-Bitetrazole as Energetic Compounds, Phys. Chem. Chem. Phys. (2015) [url:http://pubs.rsc.org/en/content/articlelanding/2015/cp/c4cp04883k]

502 Tamal Goswami, Satadal Paul, Subhajit Mandal, et al. Unique bonding pattern and resulting bond stretch isomerism in Be32−, Int. J. Quantum Chem. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/qua.24866/abstract]

503 Ivan Nemec, Radovan Herchel and Zdenek Travnicek, Relationship between strength of hydrogen bonding and spin crossover behaviour in a series of iron(III) Schiff base complexes, Dalton Trans. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/dt/c4dt03400g]

504 LIU Yu-Zhen, LI An-Yong, Theoretical Research of Pnicogen Bond and Chalcogen Bond in H2XP···SHY Complexes, Acta Phys. Chim. Sin. (2015) [url:http://www.whxb.pku.edu.cn/EN/abstract/abstract29009.shtml]

505 Shuai Qi, Chuan-Qing Kang and Fu-She Han, The determination of the absolute configuration of a chiral 2,3′-diindolylarylmethane by NMR spectroscopy, Magn. Reson. Chem. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/mrc.4192/abstract]

506 Baozhu Yang, Shuang Huang, Jing Zhong, Hongxing Zhang, Computational studies on the radiative and nonradiative processes of luminescent N-heteroleptic platinum(II) complexes, Org. Electron. (2015) [url:http://www.sciencedirect.com/science/article/pii/S1566119915000312]

507 Rafał Roszak, Szczepan Roszak, s-Block metallabenzene: aromaticity and hydrogen adsorption, J. Mol. Model. (2015) [url:http://link.springer.com/article/10.1007/s00894-014-2552-6]

508 Ying Gao, Heng-Qing Wu, Shi-Ling Sun, Hong-Liang Xu, Zhong-min Su, One lithium atom binding with P-nitroaniline: lithium salts or lithium electrides? J. Mol. Model. (2015) [url:http://link.springer.com/article/10.1007/s00894-014-2560-6]

509 Xueli Zhang, Xuedong Gong, Theoretical study of the stabilities and detonation performance of 5-nitro-3-trinitromethyl-1H-1,2,4-triazole and its derivatives, J. Mol. Model. (2015) [url:http://link.springer.com/article/10.1007/s00894-015-2581-9]

510 Xinhong Qiu, Keiko Sasaki, Yu Takaki, et al. Mechanism of boron uptake by hydrocalumite calcined at different temperatures, J. Hazard. Mater. (2015) [url:http://www.sciencedirect.com/science/article/pii/S0304389415000771]

511 Morteza Vatanparast, A-Reza Nekoei, RAHB concept and σ-skeleton in some oximes of 3-hydroxy fulvene; DFT, AIM, ELF and NBO studies, Struct. Chem. (2015) [url:http://link.springer.com/article/10.1007/s11224-015-0562-3]

512 Liu Mengying, Che Jianing, Wu Weihong, et al. Extraction of Copper from Aqueous Solution with Functional Ionic Liquids: Experiment and Theoretical Calculation, Acta Chim. Sinica (2015) [url:http://sioc-journal.cn/Jwk_hxxb/CN/abstract/abstract344816.shtml]

513 Vincent Tognetti, Christophe Morell and Laurent Joubert, Quantifying electro/nucleophilicity by partitioning the dual descriptor, J. Comp. Chem. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/jcc.23840/abstract]

514 Olga V. Dorofeeva, Marina A. Suntsova, Enthalpy of formation of CL-20, Comp. Theor. Chem. (2015) [url:http://www.sciencedirect.com/science/article/pii/S2210271X15000420]

515 Smaragda Lymperopoulou, Vassiliki N. Dokorou, Athanassios C. Tsipis, et al., Influence of the metal salt on the self-assembly of isophthaloylbis-β-alanine and Cu(II) ion, Polyhedron (2015) [url:http://www.sciencedirect.com/science/article/pii/S0277538715000480]

516 Jing-Mei Wang, Shang-Bo Yu, Zhi-Ming Li, Quan-Rui Wang, and Zhan-Ting Li, The Mechanism of Samarium-Catalyzed 1,5-Regioselective Azide-alkyne [3+2]-Cycloaddition: A Quantum Mechanical Investigation, J. Phys. Chem. A (2015) [url:http://pubs.acs.org/doi/abs/10.1021/jp5104615]

517 Junqing Yang, Xuedong Gong, Guixiang Wang, Structure, energetic performance, and decomposition mechanism of four azidoazoles, Struct. Chem. (2015) [url:http://link.springer.com/article/10.1007/s11224-015-0565-0]

518 Arpita Varadwaj, Pradeep R. Varadwaj and Bih-Yaw Jin, Fluorines in tetrafluoromethane as halogen bond donors: Revisiting address the nature of the fluorine's σ-hole, Int. J. Quantum Chem. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/qua.24877/abstract]

519 Kun Yuan, Yi-Jun Guo and Xiang Zhao, Nature of Noncovalent Interactions in the [n]Cycloparaphenylene⊃C70 (n=10, 11 and 12) Host-Guest Complexes: A Theoretical Insight into the Shortest C70–Carbon Nanotube Peapod, J. Phys. Chem. C (2015) [url:http://pubs.acs.org/doi/abs/10.1021/jp5129657]

520 Babu Balaji, Babita Balakrishnan, Sravanakumar Perumalla, et al. Mitochondria-Targeting Photocytotoxic Ferrocenyl Conjugates of N-Alkylpyridinium Salts, Eur. J. Inorg. Chem. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/ejic.201403118/abstract]

521 Etem Kose, Mehmet Karabacak, Ahmet Atac, The spectroscopic and quantum chemical studies of 3,4-difluoroaniline, Spectrochim. Acta A (2015) [url:http://www.sciencedirect.com/science/article/pii/S1386142515001006]

522 Junqing Yang, Xuedong Gong, Guixiang Wang, Design of new aliphatic azido nitro compounds as plasticizer: an initial exploration on AFCTEE (1-azido-formic acid 1, 1, 1-trinitro-ethyl ester), Can. J. Chem. (2015) [url:http://www.nrcresearchpress.com/doi/abs/10.1139/cjc-2014-0565]

523 Lakshmipriya Anamalagundam, Sachin Rama Chaudhari, Abhishek Shahi, E Arunan and Suryaprakash Nagaraja Rao, Three Centered Hydrogen Bond of the type C=O…H(N)…X-C in diphenyloxalmide derivatives involving halogens and a rotating CF3 group: NMR, QTAIM, NCI and NBO Studies, Phys. Chem. Chem. Phys. (2015) [url:http://pubs.rsc.org/en/content/articlelanding/2015/cp/c4cp05917d]

524 Ofelia B. Oña, Juan J. Torres-Vega, Alicia Torre, et al. Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology, Theor, Chem. Acc. (2015) [url:http://link.springer.com/article/10.1007/s00214-015-1627-5]

525 Lei Mei, Cong-Zhi Wang, Lin Wang, Yu-liang Zhao, Zhi-fang Chai, Wei-Qun Shi, Halogen Bonded 3D Uranyl-organic Compounds with Unprecedented Halogen-halogen Interactions and Structure Diversity upon Variation of Halogen-substitution, Cryst. Growth Des. (2015) [url:http://pubs.acs.org/doi/abs/10.1021/cg501783d]

526 Xia Yang, Zhifang Chai and Dongqi Wang, Theoretical Investigation on the Mechanism and Dynamics of Oxo Exchange of Neptunyl(VI) Hydroxide in Aqueous Solution, Phys. Chem. Chem. Phys. (2015) [url:http://pubs.rsc.org/en/content/articlelanding/2015/cp/c4cp04586f]

527 Haixiang Hua, Lihong Zang, Weina Zhang, Xiaochun Lia, A Series of Novel Sandwich Complexes: MQ(η4-E4)2 (M = Be or Mg; Q = C or Si; E = P, As, Sb or Bi) with Donor–Acceptor Bonds, Comp. Theor. Chem. (2015) [url:http://www.sciencedirect.com/science/article/pii/S2210271X15000602]

528 Samaneh Bagheri Novir, Seyed Majid Hashemianzadeh, Density functional theory study of new azo dyes with different π-spacers for dye-sensitized solar cells, Spectrochim. Acta A (2015) [url:http://www.sciencedirect.com/science/article/pii/S138614251500178X]

529 Dipak Kumar Roy, Bijan Mondal, Anangsha De, Subhankar Panda and Sundargopal Ghosh, Novel Neutral Zirconaborane [(Cp2Zr)2B5H11]: An arachno-B3H9 Analogue (Cp = η5-C5H5), Organometallics (2015) [url:http://pubs.acs.org/doi/abs/10.1021/om5012853]

530 Dudekula Sharmila, Bijan Mondal, Rongala Ramalakshmi, et al. First-Row Transition-Metal–Diborane and –Borylene Complexes, Chem.-Eur. J. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/chem.201405585/abstract]

531 Youjuan Wang, Density functional reactivity theory studies of inter-molecular systems with weak interactions, MSc thesis, Hunan Normal University (2014)

532 Xueli Zhang, Xuedong Gong, A simple, fast and convenient new method for predicting the stability of nitro compounds, J. Comput. Aid Mol. Des. (2015) [url:http://link.springer.com/article/10.1007/s10822-015-9837-4]

533 Sundargopal Ghosh, R. S. Anju, Koushik Saha, et al. In Search for New Bonding Modes of the Methylenedithiolato Ligand: Novel Tri- and Tetra- metallic Clusters, Dalton Trans. (2015) [url:http://pubs.rsc.org/en/content/articlelanding/2015/dt/c5dt00179j]

534 Xiu-Qiu Peng, Yi-Rong Liu, Teng Huang, Shuai Jiang and Wei Huang, Interaction of Gas Phase Oxalic Acid with Ammonia and Its Atmospheric Implication, Phys. Chem. Chem. Phys. (2015) [url:http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp00027k]

535 Li-Na Yang, Shi-Cheng Li, Ze-Sheng Li and Quan-Song Li, Molecular engineering of quinoxaline dyes toward more efficient sensitizers for dye-sensitized solar cells, RSC Adv. (2015) [url:http://pubs.rsc.org/en/content/articlelanding/2015/ra/c5ra00587f]

536 Jean'ne Shreeve, Hao Wei and Jiaheng Zhang, Synthesis, Characterization, and Energetic Properties of 6-Amino-tetrazolo[1,5-b]-1,2,4,5-tetrazine-7-N-oxide: A Nitrogen-Rich Material with High Density, Chem.–Asian J. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/asia.201500086/abstract]

537 Ralf Kather, Tomas Svoboda, Maren Wehrhahn, et al. Lewis-Acid Induced Disaggregation of Dimeric Arylantimony Oxides, Chem. Commun. (2015) [url:http://pubs.rsc.org/en/content/articlelanding/2015/cc/c5cc00738k]

538 Saparya Chattaraj, Kancharlapalli Srinivasu, Sukanta Mondal and Swapan K Ghosh, Hydrogen Trapping Ability of Pyridine-Lithium(+) (1:1) Complex, J. Phys. Chem. A (2015) [url:http://pubs.acs.org/doi/abs/10.1021/jp5129029]

539 Sergey V. Bondarchuk, Victor V. Smalius and Boris F. Minaev, A combined experimental and density functional study of 1-(arylsulfonyl)-2-R-4-chloro-2-butenes reactivity towards the allylic chlorine, J. Phys. Org. Chem. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/poc.3425/abstract]

540 Yongchun Tong, Xiao-yong Zhang, Qingyun Wang, Xinjian Xu, The adsorption mechanism of platinum on phosphorus-doped single walled carbon nanotube, Comput. Theor. Chem. (2015) [url:http://www.sciencedirect.com/science/article/pii/S2210271X1500081X]

541 Hong-Ying Zhuo, Li Qingzhong, Novel pnicogen bonding interactions with silylene as an electron donor: Covalency, unusual substituent effects and new mechanisms, Phys. Chem. Chem. Phys. (2015) [url:http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp00187k]

542 Cheng Zhong, The driving forces for twisted or planar intramolecular charge transfer, Phys. Chem. Chem. Phys. (2015) [url:http://pubs.rsc.org/en/content/articlelanding/2015/cp/c4cp02381a]

543 Alexander Hübner, Thomas Kaese, Martin Diefenbach, et al. A Preorganized Ditopic Borane as Highly Efficient One- or Two-Electron Trap, J. Am. Chem. Soc. (2015) [url:http://pubs.acs.org/doi/abs/10.1021/jacs.5b01192]

544 Torsten Bruhn and Christian Brückner, Origin of the Regioselective Reduction of Chlorins, J. Org. Chem. (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.joc.5b00137]

545 Debdutta Chakraborty and Pratim Kumar Chattaraj, In Quest of a Superhalogen Supported Covalent Bond involving a Noble Gas Atom, J. Phys. Chem. A (2015) [url:http://pubs.acs.org/doi/abs/10.1021/jp513018v]

546 Shi-Tu Pei, Shuai Jiang, Yi-Rong Liu, et al. On the Properties of Ammonium Ion-Water Clusters: Analyses of Structure Evolution, Non-Covalent Interactions, and Temperature and Humidity Effects, J. Phys. Chem. A (2015) [url:http://pubs.acs.org/doi/abs/10.1021/jp512323k]

547 Li Tian, Yafei Luo, Luqiong Zhang, et al. Theoretical Insight Into the Role of Triarylboron Substituents in Tetradentate Dianionic Bis(N-heterocyclic carbene) Platinum(II) Chelates – Improving the Performance of Blue Light Emission, Eur.-J. Inorg. Chem. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/ejic.201403092/abstract]

548 Jia Cao, Zhi Xiang Wang, Lou Jun Gao, Feng Fu, Water-assisted isomerization of the [H, C, N, O] system, J. Mol. Model. (2015) [url:http://link.springer.com/article/10.1007/s00894-015-2628-y]

549 Kang-Ming Xu, Shuai Jiang, Yu-Peng Zhu, Teng Huang, et al. On the Properties of Au2P3z (z = -1, 0, +1): Analysis on Geometry, Interaction, and Electron Density, RSC Adv. (2015) [url:http://pubs.rsc.org/en/content/articlelanding/2015/ra/c5ra00131e]

550 You-Zhao Lan, Hong-Lan Kang, Tao Niu, One- and two-photon absorptions of the Cn and Cn−1 Si fullerenes in gas phase and solution, Eur. Phys. J. D (2015) [url:http://link.springer.com/article/10.1140/epjd/e2015-50789-0#]

551 Minjie Li, Li Kou, Ling Diao, Qing Zhang, et al. Theoretical Study of Acene-Bridged Dyes for Dye-Sensitized Solar Cells, J. Phys. Chem. A (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b00798]

552 Marta Marín-Luna, Ibon Alkorta, José Elguero, The influence of halogen bonds on tautomerism: the case of 3-mercapto-1,2-azoles (pyrazoles, isoxazoles, isothiazoles), Struct. Chem. (2015) [url:http://link.springer.com/article/10.1007/s11224-015-0581-0#]

553 Liuzheng Zhu, Congzhi Wang, Lei Mei, et al. Two Novel Uranyl Complexes of Semi-rigid Aromatic Tetracarboxylic Acid Supported by Organic Base as Auxiliary Ligand or Templating Agent: an Experimental and Theoretical Exploration, CrystEngComm (2015) [url:http://pubs.rsc.org/en/content/articlelanding/2015/ce/c5ce00223k]

554 Dan Wang, Theoretical Studies on the Nature of Some Moderate Metal···π-type Interactions, MSc Thesis, Hebei Normal University (2015)

555 Xueli Zhang, Junqing Yang, Ming Lua and Xuedong Gong, Pyridylpentazole and its derivatives: a new source of N5−?, RSC Adv. (2015) [url:http://pubs.rsc.org/en/content/articlelanding/2015/ra/c5ra00813a]

556 Bohuslav Drahoš, Radovan Herchel and Zdeněk Trávníček, Structural, Magnetic, and Redox Diversity of First-Row Transition Metal Complexes of a Pyridine-Based Macrocycle: Well-Marked Trends Supported by Theoretical DFT Calculations, Inorg. Chem. (2015) [url:http://pubs.acs.org/doi/abs/10.1021/ic503054m]

557 Hongqiang Xia, Jian Wang, Ran Jia, Qin Wang, Hongxing Zhang, Theoretical studies on the absorption spectra and intramolecular charge transfer of push-pull zinc porphyrin dyes for dye-sensitized solar cells, Chem. Res. Chin. Univ. (2015) [url:http://link.springer.com/article/10.1007/s40242-015-4342-9]

558 Shuang-Bao Li, Yu-Ai Duan, Yun Geng, Hongze Gao, Yongqing Qiu and Zhong-Min Su,
Theoretical Design and Characterization of Pyridalthiadiazole-Based Chromophores with Fast Charge Transfer at Donor/Acceptor Interface toward Small Molecule Organic Photovoltaics, RSC Adv. (2015) [url:http://pubs.rsc.org/en/content/articlelanding/2015/ra/c5ra00785b#!divAbstract]

559 Sarote Boonseng, Gavin Roffe, John Spencer and Hazel Cox, The Nature of the Bonding in Symmetrical Pincer Palladacycles, Dalton Trans. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/dt/c5dt00031a]

560 Hanyong Jin, Zhenhuan Zhou, Dongmei Wang, Shanshan Guan and Weiwei Han, Molecular Dynamics Simulations of Acylpeptide Hydrolase Bound to Chlorpyrifosmethyl Oxon and Dichlorvos, Int. J. Mol. Sci., 16, 6217-6234 (2015) [url:http://www.mdpi.com/1422-0067/16/3/6217]

561 Ehsan Shakerzdeh, Elham Tahmasebi, Hamid Reza Shamlouei, The influence of alkali metals (Li, Na and K) interaction with Be12O12 and Mg12O12 nanoclusters on their structural, electronic and nonlinear optical properties: A theoretical study, Synthetic Metals, 204, 17-24 (2015) [url:http://www.sciencedirect.com/science/article/pii/S0379677915001150]

562 Hui Cheng, Longjiu Cheng, Secondary Bonding Networks in Small (HgS)n Clusters: a Theoretical Investigation, Comp. Theor. Chem. (2015) [url:http://www.sciencedirect.com/science/article/pii/S2210271X15000997]

563 Eduardo J. Borkowskia, Francisco M. Cecatib, Fernando D. Suvire, Mass spectrometry and theoretical calculations about the loss of Methyl radical from methoxilated coumarins, J. Mol. Struct. (2015) [url:http://www.sciencedirect.com/science/article/pii/S0022286015002124]

564 Renjith S. Pillai, Miguel Jorge, José R. B. Gomes, A density functional theory study on the interaction of paraffins, olefins, and acetylenes with Na-ETS-10, Theor. Chem. Acc. (2015) [url:http://link.springer.com/article/10.1007/s00214-015-1642-6]

565 Guo-Jin Cao, W. H. Eugen Schwarz, Jun Li, An 18-Electron System Containing a Superheavy Element: Theoretical Studies of Sg@Au12, Inorg. Chem. (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.5b00356]

566 Hongliang Xu, Ying Gao, Shiling Sun, Zhongmin Su and Ronglin Zhong, The Effect of Ring Sizes and Alkali Metal Cations on Interaction Energy, Charge Transfer and Nonlinear Optical Properties of Crown Ether Derivatives, RSC Adv. (2015) [url:http://pubs.rsc.org/en/content/articlelanding/2015/ra/c5ra01145k]

567 Saadullah G. Aziz, Abdulrahman O. Alyoubi, Shaaban A. Elroby, et al., Towards Understanding the Decomposition/Isomerism Channels of Stratospheric Bromine Species: Ab Initio and Quantum Topology Study, Int. J. Mol. Sci., 16, 6783-6800 (2015) [http://www.mdpi.com/1422-0067/16/4/6783]

568 Yong Pei, Jian Tang, Xianqiong Tang, Yunqing Huang, Xiao Cheng Zeng, A New Structure Model of Au22(SR)18: Bi-tetrahederon Golden Kernel Enclosed by [Au6(SR)6] Au(I) complex, J. Phys. Chem. Lett. (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.jpclett.5b00364]

569 Victor M. Rosas-García, Isabel del Carmen Sáenz-Tavera, María del Rosario Rojas-Unda, Microsolvation and hydration enthalpies of CaS2O3(H2O) n (n = 0–19) and S2O3 2−(H2O) n (n = 0–16): an ab initio study, J. Mol. Model. (2015) [url:http://link.springer.com/article/10.1007/s00894-015-2638-9]

570 Ivana Fabijanić, Cvijeta Jakobušić Brala, Viktor Pilepić, The DFT local reactivity descriptors of α-tocopherol, J. Mol. Model. (2015) [url:http://link.springer.com/article/10.1007/s00894-015-2644-y]

571 Dong Shen, Chuipeng Kong, Ran Jia, Peng Fu, Hong-Xing Zhang, Investigate the Properties of Mgn Clusters and their Hydrogen-Storage Mechanism: A Study Based on DFT and a Global Minimum Optimization Method, J. Phys. Chem. A (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b01474]

572 Xiuli Xia, Wenyong Hu, Yuanzhi Shao, Density Functional Theory Calculations for the Structural, Electronic and Magnetic Properties of (Gd2O3)n0,±1 Clusters with n=1-10, J. Phys. Chem. A (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b00887]

573 Dario Jorge Roberto Duarte, Nelida Maria Peruchena, Ibon Alkorta, Double Hole-Lump Interaction Between Halogen Atoms, J. Phys. Chem. A (2015) [url:http://pubs.acs.org/doi/abs/10.1021/jp511118s]

574 Meng Qiu, Rasmus G Brandt, Yingli Niu, et al., A Theoretical Study on the Rational Design of Cyano-Substituted P3HT Materials for OSCs: Substitution Effect on the Improvement of Photovoltaic Performance, J. Phys. Chem. A (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b01071]

575 Xuelu Ma, Ming Lei, Shubin Liu, Homolytic or Heterolytic Dihydrogen Splitting with Ditantalum/Dizirconium Dinitrogen Complexes? A Computational Study, Organometallics (2015) [url:http://pubs.acs.org/doi/abs/10.1021/om501316t]

576 Liyan Jiang, Liwen Pang, Xiaodong Li, Meimei An, Calculated analysis on inhibition interaction formed film of bronze cultural relics surface by AMT, J. Atom. Mol. Phys. (2015) [url:http://jamp.ijournals.cn/ch/reader/view_abstract.aspx?flag=1&file_no=13176&journal_id=jamp]

577 Chong-Qing Wang, Xin Chen, Jun-Hang Jiang, et al., Acidic rearrangement of benzyl group in flavone benzyl ethers and its regioselectivity, Chinese, Chem. Lett. (2015) [url:http://www.sciencedirect.com/science/article/pii/S1001841715001187]

578 Fei Chen, Cong-zhi Wang, Zi-jie Li, Jian-hui Lan, Yan-qin Ji, Zhi-fang Chai, New Three-Fold Interpenetrated Uranyl Organic Framework Constructed by Terephthalic Acid and Imidazole Derivative, Inorg. Chem. (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.5b00013]

579 P. Umadevi, T. Aiswarya, L. Senthilkumar, Encapsulation of Fluoroethanols in pristine and Stone-Wales defect Boron Nitride Nanotube - A DFT study, App. Surf. Sci. (2015) [url:http://www.sciencedirect.com/science/article/pii/S0169433215007904]

580 Yueying Chu, Sun Xianyong, Xianfeng Yi, et al., Slight channel difference influences the reaction pathway of methanol-to-olefins conversion over acidic H-ZSM-22 and H-ZSM-12 zeolites, Catal. Sci. Tech. (2015) [url:http://pubs.rsc.org/en/content/articlelanding/2015/cy/c5cy00312a]

581 Milena Petković, Mihajlo Etinski, Intramolecular OHO bonding in dibenzoylmethane: symmetry and spectral manifestations, RSC adv. (2014) [http://pubs.rsc.org/en/Content/ArticleLanding/2014/RA/C4RA05586A]

582 Jie Ning, Zhenfeng Shang, Xiufang Xu, How Does the Hemilabile Group in Ruthenium-Cp* Picolyl-NHC Complexes Affect the Mechanism of Transfer Hydrogenation Reaction? A DFT Study, Catal. Lett. (2015) [url:http://link.springer.com/article/10.1007/s10562-015-1524-5]

583 Sha-Sha Lv, Yi-Rong Liu, Teng Huang, Ya-Juan Feng, Shuai Jiang, Wei Huang, Stability of Hydrated Methylamine: Structural Characteristics and H2N···H–O Hydrogen Bonds, J. Phys. Chem. A (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b00616]

584 Gregorio García, Santiago Aparicio, Mert Atilhan, Density Functional Theory Study on the Cholinium Dihydrogenphosphate Ionic Liquid for Acid Gas Removal, J. Solution Chem. (2015) [url:http://link.springer.com/article/10.1007/s10953-015-0324-2]

585 Liang-Jin Xu, Jin-Yun Wang, Xiao-Feng Zhu, et al., Phosphorescent Cationic Au4Ag2 Alkynyl Cluster Complexes for Efficient Solution-Processed Organic Light-Emitting Diodes, Adv. Funct. Mater. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/adfm.201500060/abstract]

586 Zhuanyu Wang, Jianfeng Jia, Hai-Shun Wu, The effect of doped Pd atoms on the geometries and optical adsorption properties of Au cluster: Au32−nPdn (n = 1, 2, 4 and 6), Mater. Chem. Phys. (2015) [url:http://www.sciencedirect.com/science/article/pii/S0254058415300092]

587 Peng Song, Yuanzuo Li, Fengcai Ma, Mengtao Sun, Insight of external electric field dependent photoinduced intermolecular charge transport in BHJ solar cell material, J. Mater. Chem. C (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/tc/c5tc00920k]

588 Wei Gao, Yong Tian, Xiaopeng Xuan, How the cation-cation π-π stacking occurs: A theoretical investigation into ionic clusters of imidazolium, J. Mol. Graph. Model. (2015) [url:http://www.sciencedirect.com/science/article/pii/S1093326315000686]

589 Mo Xie, Jian Wang, Fu-Quan Bai, Li Hao, Hong-Xing Zhang, Discovering the Intermediate of Dye Regeneration in Dye-Sensitized Solar Cells: Theoretical Investigations on the Interaction between Organic Dye with Different Donors and X-/X3- (X=I, Br), Dyes Pigments (2015) [url:http://www.sciencedirect.com/science/article/pii/S0143720815001011]

590 Gregorio García, Mert Atilhan, Santiago Aparicio, Flavonols on graphene: a DFT insight, Theor. Chem. Acc. (2015) [url:http://link.springer.com/article/10.1007/s00214-015-1660-4]

591 Yong-Ming Yan, Xin-Long Wang, Qi Luo, et al., Metabolites from the mushroom Ganoderma lingzhi as stimulators of neural stem cell proliferation, Phytochemistry (2015) [url:http://www.sciencedirect.com/science/article/pii/S0031942215001259]

592 Xiaozhen Gao, Shida Gong, Nan Li and R Bruce King, Sulfur Difluoride and Sulfur Monofluoride as Ligands in Iron Carbonyl Chemistry, New J. Chem. (2015) [url:http://pubs.rsc.org/en/content/articlelanding/2015/nj/c5nj00460h]

593 Gregorio Garcia, Mert Atilhan and Santiago Aparicio, Water Effect on Acid-Gas Capture using Choline Lactate: A DFT Insight Beyond Molecule-Molecule Pair Simulations, J. Phys. Chem. B (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.jpcb.5b00184]

594 Hao Ren, Hui Shao, Lijuan Zhang, et al., A New Graphdiyne Nanosheet/Pt Nanoparticle-Based Counter Electrode Material with Enhanced Catalytic Activity for Dye-Sensitized Solar Cells, Adv. Energy Mater. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/aenm.201500296/abstract]

595 Jilai Li, Patricio González-Navarrete, Maria Schlangen and Helmut Schwarz, Activation of Methane and Carbon Dioxide Mediated by Transition-Metal Doped Magnesium Oxide Clusters [MMgO]+/0/− (M=Sc–Zn), Chem. Eur.-J. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/chem.201500715]

596 Chuang Yao, Qianling Cui, Jinghong Peng, et al., Solution-Processed Blue Phosphorescent Organic Light-Emitting Diodes Using a Ge-Based Small Molecular Host, J. Mater. Chem. C (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/tc/c5tc00612k]

597 Ying-Hu Zhao, Ying-Yong Wang, Li Gao, Hui Song, Density functional theory and reduced density gradient investigations into HCN adsorption on the Co(100) and Co(110) surfaces, Indian J. Chem., 54A, 459-468 (2015) [url:http://nopr.niscair.res.in/handle/123456789/31349]

598 Yangxin Wang, Lijun Wang, Caiping Liu, Ruihu Wang, Benzimidazole-Containing Porous Organic Polymers as Highly Active Heterogeneous Solid-Base Catalysts, ChemCatChem (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/cctc.201500244/abstract]

599 Devendra Mani, E. Arunan, The X-C…Y Carbon Bond, Challenges and Advances in Computational Chemistry and Physics, 19, 323-356 (2015) [url:http://link.springer.com/chapter/10.1007/978-3-319-14163-3_11]

600 Yawei Li, Shunhong Zhang, Jiabing Yu, et al., A new C=C embedded porphyrin sheet with superior oxygen reduction performance, Nano Res. (2015) DOI: 10.1007/s12274-015-0795-x

601 Minjie Li, Li Kou, Ling Diao, et al., Theoretical Study of WS-9-Based Organic Sensitizers for Unusual Vis/NIR Absorption and Highly Efficient Dye-Sensitized Solar Cells, J. Phys. Chem. C (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b03667]

602 Yanhua Wang, Jianying Tong, Weihong Wu, Zhijian Xu, Yunxiang Lu, Organic fluorines as halogen bond donors: Theoretical study and crystallographic evidence, Int. J. Quantum Chem. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/qua.24925/abstract]

603 Gregorio Garcia, Mert Atilhan and Santiago Aparicio, A Density Functional Theory Insight Towards Rational Design of Ionic Liquids for SO2 Capture, Phys. Chem. Chem. Phys. (2015) [url:http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp00076a]

604 Xin-Juan Hou, Huiquan Li, Qinfu Liu, et al., The oretical study for the interlamellar amino alcohol functionalization of kaolinite, Appl. Surf. Sci. (2015) [url:http://www.sciencedirect.com/science/article/pii/S0169433215009678]

605 Jessica D. Murillo, Melissa Moffet, Joseph J. Biernacki, Scott Northrup, High-temperature molecular dynamics simulation of cellobiose and maltose, AIChE J (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/aic.14854/abstract]

606 Athanassios C. Tsipis, Alexandros V. Stalikas, Electronic, bonding, and optical properties of 1d [CuCN]n (n = 1–10) chains, 2d [CuCN]n (n = 2–10) nanorings, and 3d [Cun(CN)n]m (n = 4, m = 2, 3; n = 10, m = 2) tubes studied by DFT/TD-DFT methods, J. Comp. Chem. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/jcc.23932/abstract]

607 Wenyong wang, Li Wang, Nana Ma, Changli Zhu and Yongqing Qiu, Ferrocene/fullerene hybrids showing large second−order nonlinear optical activities: impact of the cage unit size, Dalton Trans. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/dt/c5dt01134e]

608 Hongping Li, Yonghui Chang, Wenshuai Zhu, et al., A DFT Study of the Extractive Desulfurization Mechanism by [BMIM]+[AlCl4]- Ionic Liquid, J. Phys. Chem. B (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.jpcb.5b00516]

609 Wei Li, Yanli Zeng, Xiaoyan Li, Zheng Sun, Lingpeng Meng, The competition of Y⋯o and X⋯n halogen bonds to enhance the group V σ-hole interaction in the NCY⋯o=PH3⋯NCX and O=PH3⋯NCX⋯NCY (X, Y=F, Cl, and Br) complexes, J. Comp. Chem. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/jcc.23922/abstract]

610 Jie Ren, Fu-Quan Bai, Hong-Xing Zhang, The induced current strengths and aromatic pathways of heteroporphyrins and their antiaromatic derivatives, Int. J. Quantum Chem. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/qua.24932/abstract]

611 Francesco Muniz-Miranda, Maria Cristina Menziani, Alfonso Pedone, Influence of Silver Doping on the Photoluminescence of Protected AgnAu25-n Nanoclusters: A TD-DFT Investigation, J. Phys. Chem. C (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b02655]

612 Lucas J. Gutierrez, Exequiel E. Barrera Guisasola, Nelida Peruchena, Ricardo D. Enriz, A QM/MM study of the molecular recognition site of bapineuzumab toward the amyloid-β peptide isoforms, Mol. Simulat. (2015) [url:http://www.tandfonline.com/doi/abs/10.1080/08927022.2015.1032276#.VUQu8mNDt84]

613 Tian Hongwei, Feng Wei, Wang Rui, Liu Huiling, Huang Xuri, Theoretical study of stabilities, electronic, and catalytic performance of supported platinum on modified graphene, Mol. Phys. (2015) [url:http://www.tandfonline.com/doi/abs/10.1080/00268976.2015.1037803#.VUQvHGNDt84]

614 Mrinal Kanti Si, Rabindranath Lo, Bishwajit Ganguly, The origin and magnitude of intramolecular quasi-cyclic S…O and S…S interactions revisited: A computational study, Chem. Phys. Lett. (2015) [url:http://www.sciencedirect.com/science/article/pii/S0009261415002900]

615 Yan-Zhi Liu, Kun Yuan, LingLing Lv, Yuancheng Zhu, Zhao Yuan, Designation and Exploration of Halide-Anion Recognition Based on Cooperative Noncovalent Interactions Including Hydrogen Bonds and Anion-π, J. Phys. Chem. A (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b02952]

616 Piao He, Jian-Guo Zhang, Kun Wang, Xin Yin, Tong-Lai Zhang, Combination Multi-nitrogen with Good Oxygen Balance: Molecule and Synthesis Design of Polynitro-Substituted Tetrazolotriazine-Based as Energetic Compounds, J. Org. Chem. (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.joc.5b00545]

617 Shuai Zhang, Chang Geng Luo, Hua Yang Li, et al., First-principle study of silicon cluster doped with rhodium: Rh2Sin (n = 1–11) clusters, Mater. Chem. Phys. (2015) [url:http://www.sciencedirect.com/science/article/pii/S0254058415300298]

618 Xiao-Xu Ji, Jing Li, Chong Wang, et al, Geometries, stabilities and electronic properties of small-sized Pd2-doped Sin (n = 1–11) clusters, Mol. Phys. (2015) [url:http://www.tandfonline.com/doi/abs/10.1080/00268976.2015.1040093]

619 Xue Pang, Wei Jun Jin, Exploring the specific halogen bond solvent effects in halogenated solvent systems by ESR probe, New J. Chem. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/nj/c5nj00300h]

620 Zhuo Yang, Yingtao Liu, Zhaoqiang Chen, et al., A quantum mechanics-based halogen bonding scoring function for protein-ligand interactions, J. Mol. Model. (2015) [url:http://link.springer.com/article/10.1007/s00894-015-2681-6#]

621 Gregorio García, Mert Atilhan, Santiago Aparicio, A theoretical study on mitigation of CO2 through advanced deep eutectic solvents, Int. J. Greenh. Gas. Con., 39, 62-73 (2015) [url:http://www.sciencedirect.com/science/article/pii/S175058361500167X]

622 Baozhu Yang, Shuang Huang, Jing Zhong, Hongxing Zhang, A comparison of excited state properties between two different N-heterocyclic platinum(II) complexes, J. Mol. Struct., 1097, 23-28 (2015) [url:http://www.sciencedirect.com/science/article/pii/S002228601500410X]

623 Yuling Zhao, Jianji Wang, Huiyong Wang, Zhiyong Li, Xiaomin Liu, Suojiang Zhang, Is There any Preferential Interaction of Ions of Ionic Liquids with DMSO and H2O? A Comparative Study from MD Simulation, J. Phys. Chem. B (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.jpcb.5b01925]

624 Jian Zhang, Zhen-Rong Sun, Xue-Bin Wang, Examining the Critical Roles of Protons in Facilitating Oxidation of Chloride Ions by Permanganates: A Cluster Model Study, J. Phys. Chem. A (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b03328]

625 Anna A. Melekhova, Alexander S. Novikov, Konstantin V. Luzyanin, et al., Tris-Isocyanide copper(I) complexes: synthetic, structural, and theoretical study, Inorg. Chim. Acta (2015) [url:http://www.sciencedirect.com/science/article/pii/S002016931500225X]

626 Sadhana Kumbhar, Saibal Jana, Anakuthil Anoop, Mark P. Waller, Cooperativity in Bimetallic Glutathione Complexes, J. Mol. Graph. Model. (2015) [url:http://www.sciencedirect.com/science/article/pii/S1093326315000819]

627 Dongwook Lee, Amorphous Metal-Free Organic Phosphors for Sensor Applications, PhD Dissertation, University of Michigan (2015) [url:http://deepblue.lib.umich.edu/bitstream/handle/2027.42/111449/dongwook_1.pdf]

628 Haijie Shi, Fengdi Wang, Wei Chen, et al., Theoretical design and simulation of supramolecular polymer unitbased on multiple hydrogen bonds, J. Mol. Graph. Model., 59, 31-39 (2015) [url:http://www.sciencedirect.com/science/article/pii/S1093326315000637]

629 Cuicui Liu, Yanli Zeng, Xiaoyan Li, Lingpeng Meng, Xueying Zhang, A comprehensive analysis of P···π pnicogen bonds: substitution effects and comparison with Br···π halogen bonds, J. Mol. Model. (2015) [url:http://link.springer.com/article/10.1007/s00894-015-2697-y]

630 Sudip Pan, Subhajit Mandal, Pratim Kumar Chattaraj, Cucurbit[6]uril: A Possible Host for Noble Gas Atoms, J. Phys. Chem. B (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.jpcb.5b01396]

631 Yueying Chu, Peng Ji, Xianfeng Yi, et al., Strong or weak acid, which is more efficient for Beckmann rearrangement reaction over solid acid catalysts? Catal. Sci. Technol. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/cy/c5cy00619h]

632 Stefano Borocci, Maria Giordani, Felice Grandinetti, Bonding Motifs of Noble-Gas Compounds as Described by the Local Electron Energy Density, J. Phys. Chem. A (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b03043]

633 Li-Ju Kang, Jin Chen, Teng Teng, Experimental and theoretical studies of highly emissive dinuclear Cu(I) halide complexes with delayed fluorescence, Dalton Trans. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/dt/c5dt01292a]

634 Jiaheng Zhang and Jean'ne M. Shreeve, Nitroaminofurazans with Azo and Azoxy Linkages: A Comparative Study of Structural, Electronic, Physicochemical and Energetic Properties, J. Phys. Chem. C (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b03714]

635 Cheng Bian, Yong Wang, Shujuan Wang, et al., Influence of Borate Structure on the Thermal Stability of Boron-containing Phenolic Resins: A DFT Study, Polym. Degrad. Stabil. (2015) [url:http://www.sciencedirect.com/science/article/pii/S0141391015001779]

636 Athanassios C. Tsipis, Dimitrios N. Gkarbounis, Sequential metalation of benzene: electronic, bonding, magnetotropic and spectroscopic properties of coinage metalated benzenes studied by DFT, J. Mol. Model. (2015) [url:http://link.springer.com/article/10.1007/s00894-015-2661-x]

637 Martín Regueiro-Figueroa and Carlos Platas-Iglesias, Towards the Prediction of Water Exchange Rates in MRI Contrast Agents: A DFT Study, J. Phys. Chem. A (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b01728]

638 Limei Hou, Zhi Wen, Yinxiang Li, et al., Molecular Design of Indolizino[3, 4, 5-ab]isoindole Derivative as ElectronDonor in Organic Dye for Dye-Sensitized Solar Cells, Acta Phys. Chim. Sin. (2015) [url:http://www.whxb.pku.edu.cn/EN/abstract/abstract29139.shtml]

639 Chunyuan Hou, Guoping Chai, Haijun Li, Antioxidative mechanism and anisotropic charge transport properties of mangiferin: A theoretical study, J. At. Mol. Sci., 6, 34-51 (2015) [url:http://www.global-sci.org/jams/]

640 Xi Chen, Fu-Quan Bai, Hai-Tao Wang, The impact of molecular stacking interactions on the electronic structure and charge transport properties in distyrylbenzene (DSB-) based D–A complexes: a theoretical study, RSC Adv. (2015) [url:http://pubs.rsc.org/en/content/articlelanding/2015/ra/c5ra06497j]

641 Guangyao Zhou, A Quantum Chemistry Study of Hydrogen Bonds (1), J. Adv. Phys. Chem., 4, 84-101 (2015) [url:http://www.hanspub.org/Journal/PaperInformation.aspx?paperID=15363#abstract]

642 XUELI ZHANG, JUNQING YANG, XUEDONG GONG, Theoretical studies on the stability of the salts formed by DTDO with HNO3 and HN(NO2)2, J. Chem. Sci. (2015) [url:http://link.springer.com/article/10.1007/s12039-015-0832-z]

643 Shuangli Du, Bingqiang Wang, Jian Zhang, Caiyun Zhang, Tuning anion-π interaction via halogen substituent effects in cyanuric acids and its derivatives, Int. J. Quantum. Chem. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/qua.24938/abstract]

644 Shuang Huang, Baozhu Yang, Jing Zhong, Hongxing Zhang, A theoretical investigation on the metal–metal interaction in a series of pyrazolate bridged platinum(II) complexes, Synthetic Met., 205, 222-227 (2015) [url:http://www.sciencedirect.com/science/article/pii/S0379677915001782]

645 Ashok Ramakrishnan, Sumit S. Chourasiya, Prasad. V. Bharatam,
Azine or Hydrazone? The Dilemma in Amidinohydrazones, RSC Adv. (2015) [url:http://pubs.rsc.org/en/content/articlelanding/2015/ra/c5ra05574a]

646 Ranajit Saha, Sudip Pan, Gabriel Merino, Pratim Kumar Chattaraj, A Comparative Study on the Noble Gas binding ability of BeX Clusters (X = SO4, CO3, O), J. Phys. Chem. A (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b03888]

647 Xin Guo, Qingzhong Li, Dual functions of Lewis acid and base of Se in F2 C=Se and their interplay in F2 CSe•••NH3 •••HX, J. Mol. Model. (2015) [url:http://link.springer.com/article/10.1007/s00894-015-2701-6]

648 Libor Dostál, Roman Jambor, Aleš Růžička, et al., From Stiba- and Bismaheteroboroxines to N,C,N-Chelated Diorganoantimony(III) and Bismuth(III) Cations—An Unexpected Case of Aryl Group Migration, Inorg. Chem. (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.5b00893]

649 Hong-fei Gao, Shu-hai Zhang, Fu-de Ren, Theoretical insight into the co-crystal explosive of 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20)/1,1-diamino-2,2-dinitroethylene (FOX-7), Comp. Mater. Sci., 107, 33-41 (2015) [url:http://www.sciencedirect.com/science/article/pii/S0927025615003109]

650 Siamak Noorizadeh and Mona Shajirati, Atomic Zero Steric Potential and the Regioselectivity of Reactions, J. Phys. Chem. A (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b01979]

651 S.V. Bondarchuk, B.F. Minaev, The Singlet-Triplet Splitting of Ethylene Interacting with the Cu(100) Surface and with Small Copper Clusters, Hìm. Fìz. Tehnol. Poverhnì, 6(1), 42-55 (2015) [url:http://www.cpts.com.ua/images/stories/pdf/6/1/bondarchuk.pdf]

652 Xin Guo, Qingzhong Li, Bo Xiao, Xin Yang, Wenzuo Li and Jianbo Cheng, Influence of F and Se substitution on the structures, stabilities and nature of the complexes between F2CSe and HOX (X = F, Cl, Br, and I), RSC Adv. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/ra/c5ra08034g]

653 Zhiyong Fu, Wei Shen, Xiaoqin Tang, Min He, Rongxing He and Ming Li, A Theoretical Strategy to Design Novel n-Type Copolymers Based on Anthracene Diimide and Pyrido[2,3-g]quinolone Diimide for Organic Solar Cells, J. Phys. Chem. A (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b03731]

654 Bogdan MAREKHA, Oleg N. Kalugin and Abdenacer Idrissi, Non-covalent interactions in ionic liquid ion pairs and ion pair dimers: A quantum chemical calculation analysis, Phys. Chem. Chem. Phys. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/cp/c5cp02197a]

655 CHEN Rong, ZHOU Wo-Hua, WU Zi-Wen, XU Xuan, XU Zhi-Guan, Theoretical Study on the Structures and Magnetic Properties of Metal String Complexes [Ni3(L)4(NCS)2] (L=dpa-, mpta-, mdpa-, mppa-), Acta Phys. Chim. Sin. (2015) [url:http://www.whxb.pku.edu.cn/EN/abstract/abstract29149.shtml]

656 Anand Bharti, Tamal Banerjee, Solubility Prediction of Bio-OIL derived Chemicals in Aqueous Media by Localized Molecular Orbital-Energy Decomposition Analysis (LMO-EDA) and COSMO-RS Predictions, Comp. Theor. Chem. (2015) [url:http://www.sciencedirect.com/science/article/pii/S2210271X15002169]

657 Marielle Soniat, David M. Rogers, Susan B. Rempe, Dispersion- and Exchange-Corrected Density Functional Theory for Sodium Ion Hydration, J. Chem. Theory Comput. (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.jctc.5b00357]

658 Nikhil Aggarwal and Archita Patnaik, A New Class of Nitroanilinic Dimer, the PNA O-Dimer: Electronic Structure and Emission Characteristics of O-Dimeric Aggregates, J. Phys. Chem. A (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b03645]

659 Kun Yuan, CaiHua Zhou, Yuancheng Zhu and Xiang Zhao, Theoretical Exploration on the Nanoscale Host-Guest Interactions between [n]Cycloparaphenylenes (n=10, 8 and 9) and Fullerene C60: From Single- to Three-Potential Well, Phys. Chem. Chem. Phys. (2015) [url:http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02882e]

660 Aiguo Zhong, Dan Chen, Rongrong Li, Revisiting the beryllium bonding interactions from energetic and wavefunction perspectives, Chem. Phys. Lett. (2015) [url:http://www.sciencedirect.com/science/article/pii/S0009261415004200]

661 Jiang-Bo Xie, Qiao-Ling Li, Wen-Jing Shi, Fu-de Ren, Hui Song, Theoretical studies on H–M∙∙∙π (M=H, Li, Na, K) interactions involving the π-electron donors, C2H2, C2H4 and C6H6, Indian J. Chem., 54A, 709-719 (2015) [url:http://nopr.niscair.res.in/handle/123456789/31673]

662 Yang Wang, Qingzhu Liu, Ling Qiu, et al., Molecular structure, IR spectra, and chemical reactivity of Cisplatin and Transplatin: DFT studies, basis set effect and solvent effect, Spectrochim Acta A (2015) [url:http://www.sciencedirect.com/science/article/pii/S1386142515007428]

663 Dongwook Lee, Xiao Ma, jaehun jung, et al., The Effects of Extended Conjugation Length of Purely Organic Phosphors on Their Phosphorescence Emission Properties, Phys. Chem. Chem. Phys. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/cp/c5cp01003a]

664 Andrey A. Astakhov, Adam I. Stash, Vladimir G. Tsirelson, Improving approximate determination of the noninteracting electronic kinetic energy density from electron density, Int. J. Quantum Chem. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/qua.24957/abstract]

665 Farzaneh Baniasadi, Mohammad Mehdi Tehranchi, Mohammad Bagher Fathi, Nasser Safari and Vahid Amani, Intra-molecular magnetic exchange interaction in tripyridinium bis[tetrachloroferrate(III)] chloride molecular magnet: A Broken Symmetry-DFT study, Phys. Chem. Chem. Phys. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/cp/c5cp02770e]

666 G. J. F. Cruz, L. Matějová, M. Pirilä, et al., A Comparative Study on Activated Carbons Derived from a Broad Range of Agro-industrial Wastes in Removal of Large-Molecular-Size Organic Pollutants in Aqueous Phase, Water, Air, & Soil Pollution (2015) [url:http://link.springer.com/article/10.1007/s11270-015-2474-7]

667 Gregorio García, Mert Atilhan, Santiago Aparicio, An approach for the rationalization of melting temperature for deep eutectic solvents from DFT, Chem. Phys. Lett. (2015) [url:http://www.sciencedirect.com/science/article/pii/S0009261415004352]

668 Lu Li, Xiuhui Zhang, Shida Gong, et al., The discussion of descriptors for the QSAR model and molecular dynamics simulation of benzimidazole derivatives as corrosion inhibitors, Corros. Sci. (2015) [url:http://www.sciencedirect.com/science/article/pii/S0010938X15002735]

669 Motsie E. Mashuga, Lukman O. Olasunkanmi, Abolanle S. Adekunle, et al., Adsorption, Thermodynamic and Quantum Chemical Studies of 1-hexyl-3-methylimidazolium Based Ionic Liquids as Corrosion Inhibitors for Mild Steel in HCl, Materials (2015), 8(6), 3607-3632 [url:http://www.mdpi.com/1996-1944/8/6/3607/htm]

670 Liudmyla K. Sviatenko, Leonid Gorb, Frances C. Hill, et al., Structure and Redox Properties of 5-Amino-3-nitro-1H-1,2,4-triazole (ANTA) Adsorbed on a Silica Surface. A DFT M05-2X Computational Study, J. Phys. Chem. A (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b03393]

671 Athanassios C. Tsipis, Dimitrios N. Gkarmpounis, The hydrogen storage capacity of coinage metalated benzenes studied by DFT, J. Coord. Chem. (2015) [url:http://www.tandfonline.com/doi/abs/10.1080/00958972.2015.1064906#.VY4nH2PGZ-E]

672 Dongmei Wang, Zhiyuan Geng, Design and characteration of planar star-shaped oligomers electron donor for organic solar cells: A DFT study, Can. J. Chem. (2015) [url:http://www.nrcresearchpress.com/doi/abs/10.1139/cjc-2015-0096]

673 Lukman Olasunkanmi, Ime Bassey Obot, Mwadham M Kabanda, Eno E. Ebenso, Some Quinoxalin-6-yl derivatives as Corrosion Inhibitors for Mild Steel in Hydrochloric Acid: Experimental and Theoretical Studies, J. Phys. Chem. C (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b03285]

674 Wenjie Wu, Zemin Wu, Chunying Rong, Tian Lu, Ying Huang, Shubin Liu, Computational Study of Chemical Reactivity using Information-Theoretic Quantities from Density Functional Reactivity Theory for Electrophilic Aromatic Substitution Reactions, J. Phys. Chem. A (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b04309]

675 Farideh Badichi Akher, Ali Ebrahimi, π-stacking effects on the hydrogen bonding capacity of methyl 2-naphthoate, J. Mol. Graph. Model. (2015) [url:http://www.sciencedirect.com/science/article/pii/S109332631530019X]

676 Kai-Li Zhu, Le-Yan Liu, Zhi-Yuan Geng, et al., Screening novel candidates and exploring design strategies for organic dye sensitizers with rigid π-linker: A theoretical study, Mater. Chem. Phys. (2015) [url:http://www.sciencedirect.com/science/article/pii/S0254058415301863]

677 Feifei Lu, Xiaoyan Li, Zheng Sun, Yanli Zeng, Lingpeng Meng, Influences of the substituents on the M-M bonding in Cp4Al4 and Cp2M2X2 (M=B, Al, Ga; Cp=C5H5, X=halogen), Dalton Trans. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/dt/c5dt01901j]

678 Mohammad Solimannejad, Masoumeh Orojloo, Saeid Amani, Effect of cooperativity in lithium bonding on the strength of halogen bonding and tetrel bonding: (LiCN)n ···ClYF3 and (LiCN)n ···YF3 Cl (Y= C, Si and n  = 1–5) complexes as a working model, J. Mol. Model. (2015) [url:http://link.springer.com/article/10.1007/s00894-015-2722-1]

679 Liang Dong, Jun Wen, Weiyi Li, A Theoretical Investigation of Substituent Effects on the Stability and Reactivity of N-Heterocyclic Olefin Carboxylates, Org. Bio. Chem. (2015) [url:http://pubs.rsc.org/en/content/articlelanding/2015/ob/c5ob01021g]

680 Rongala Ramalakshmi, Bijan Mondal, Moulika Bhattacharyya, et al., Neutral Heterometallic Cluster Containing Ketenylidene Ligand: [Cp*Mo(CO)2(μ-H)Ru2(CO)6(μ3-ɳ1-CCO)] (Cp* = ɳ5-C5Me5), J. Organomet. Chem. (2015) [url:http://www.sciencedirect.com/science/article/pii/S0022328X15003356]

681 Cheng Shen, Peng-cheng Wang, Ming Lu, Molecular Design and Property Prediction For A Series of Novel Dicyclic Cyclotrimethylene Trinitramine(RDX)-Derivatized as High Energy Density Materials, J. Phys. Chem. A (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b04969]

682 Sudip Pan, Diego Moreno, Sreyan Ghosh, Pratim K. Chattaraj, Gabriel Merino, Structure and stability of noble gas bound EX3+ compounds (E = C, Ge, Sn, Pb; X = H, F, Cl, Br), J. Comp. Chem. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/jcc.23986/abstract]

683 Lei Guo, Shanhong Zhu, Wenpo Li, Shengtao Zhang, Electrochemical and Quantum Chemical Assessment of 2-Aminothiazole as Inhibitor for Carton Steel in Sulfuric Acid Solution, Asian J. Chem. (2015) [url:http://www.asianjournalofchemistry.co.in/user/journal/viewarticle.aspx?ArticleID=27_8_42]

684 Nurettin Menges, Computational Study on Aromaticity and Resonance Structures of Substituted BODIPY Derivatives, Comp. Theor. Chem. (2015) [url:http://www.sciencedirect.com/science/article/pii/S2210271X15002704]

685 Z. Momeni, A. Ebrahimi, Investigation of the effect of π –π stacking interaction on the properties of –CONH2 functional group of benzamide, Struct. Chem. (2015) [url:http://link.springer.com/article/10.1007/s11224-015-0615-7]

686 Zhuo Zhe Li, An Yong Li, and Li Fei Ji, Theoretical Predictions of C3v Symmetric Three-H-Bridged Noble Gas Compounds NgBeH3BeR, NgBeH3BR+ and NgBH3BR2+, J. Phys. Chem. A (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b03976]

687 Piao He, Jian-Guo Zhang, Kun Wang, et al., Theoretical Study on the Azido-cyclization of 3,6-Diazido-1,2,4,5-tetrazine (DAT) with the Dimethylsulfoxide (DMSO) Solvent, Comp. Theor. Chem. (2015) [url:http://www.sciencedirect.com/science/article/pii/S2210271X1500256X]

688 Chengliang Xiao, Congzhi Wang, Lei Mei, et al., Europium, Uranyl, and Thorium-Phenanthroline Amide Complexes in Acetonitrile Solution: An ESI-MS and DFT Combined Investigation, Dalton Trans. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/dt/c5dt01766a]

689 Dongmei Wang, Hanyong Jin, Junling Wang, et al., Exploration of the chlorpyrifos escape pathway from acylpeptide hydrolases using steered molecular dynamics simulations, J. Biomol. Struct. Dyn. (2015) [url:http://www.tandfonline.com/doi/abs/10.1080/07391102.2015.1052097#.VaVpZfnrYro]

690 Ting Chen, Lei Zheng, Jie Yuan, et al, Understanding the Control of Singlet-Triplet Splitting for Organic Exciton Manipulating: A Combined Theoretical and Experimental Approach, Sci. Rep., 5, 10923 (2015) [url:http://www.nature.com/srep/2015/150710/srep10923/full/srep10923.html%3Fmessage-global%3Dremove]

691 M. Chandra Sekhar, A. Venkatesulu, T.Madhu Mohan, M. Gowrisanka, Density functional theory, natural bond orbital and atoms in molecule analyses on the hydrogen bonding interactions in 2-chloroaniline – Carboxylic acid complexes, Orient. J. Chem., 31, 897 (2015) [url:http://www.orientjchem.org/vol31no2/density-functional-theory-natural-bond-orbital-and-atoms-in-molecule-analyses-on-the-hydrogen-bonding-interactions-in-2-chloroaniline-carboxylic-acid-complexes/]

692 Ning Jiang, W. H. Eugen Schwarz, Jun Li, Theoretical Studies on Hexanuclear Oxometalates [M6L19]q− (M = Cr, Mo, W, Sg, Nd, U). Electronic Structures, Oxidation States, Aromaticity, and Stability, Inorg. Chem. (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.5b00372]

693 Fengjuan Zhu, Minming Zou, Xusheng Shao, Z. Li, On-water, Catalyst-Free and Room-temperature Construction of 2-Aryl-1,3,4-oxadiazole Derivatives from 1,1-Dichloro-2-nitroethene and Hydrazides, RSC Adv. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/ra/c5ra11213c]

694 Yuanyuan Dong, Yongli Shen, Yujun Zhao, et al., Synergy between Palladium and Potassium Species for Efficient Activation of Carbon Monoxide in the Synthesis of Dimethyl Carbonate, ChemCatChem (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/cctc.201500317/abstract]

695 Yiqun Feng, Longjiu Cheng, Structural evolution of (Au2S)n (n = 1–8) clusters from first principles global optimization, RSC Adv. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/ra/c5ra06137g]

696 Yedong Peng, Linsen Zhou, Lili Chen, et al., Ferrocene-Isocoumarin Conjugated Molecules: Synthesis, Structural Characterization, Electronic Properties, and DFT-TDDFT Computational Study, Dalton Trans. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/dt/c5dt02169c]

697 Marta Marín-Luna, Ibon Alkorta, José Elguero, A computational study on [(PH2 X)2 ]·+ homodimers involving intermolecular two-center three-electron bonds, Struct. Chem. (2015) [url:http://link.springer.com/article/10.1007/s11224-015-0617-5]

698 Stefano Borocci, Patrizio Cecchi, Maria Giordani, Felice Grandinettia, Complexes of the noble gases with H3O+: a theoretical investigation on Ng(H3O+) (Ng = He-Xe), Eur. J. Mass Spectrom. (2015) [url:http://www.impublications.com/content/abstract?code=E21_0171]

699 Yu-Feng Zhang, Rong-Yi Huang, Jun-Wei Wang, Xue-Jun Kong, Composition-dependent association behavior in the mixture of isopropanol and trichloromethane: a volumetric, vibration spectroscopic and quantum chemical study, RSC Adv. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/ra/c5ra09071g]

700 Qing Guo, Lijuan Wang, Yuanfei Jiang, et al., Theoretical Study of Electronic Structures and Charge Transport Properties of 9,10-Bis((E)-2-(pyrid-n-yl) vinyl) (n=2,3,4) Anthracene, Chinese J. Chem. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/cjoc.201500234/abstract]

701 Oriana Brea, Otilia Mó, Manuel Yáñez, et al., Creating σ-Holes through the Formation of Beryllium Bonds, Chem.-Eur. J. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/chem.201500981/abstract]

702 QIU Xinhong, Keiko SASAKI, Removal mechanism of polymeric borate by calcined layered double hydroxides containing different divalent metals, Colloid. Surf. A (2015) [url:http://www.sciencedirect.com/science/article/pii/S092777571530114X]

703 Chun-Yang Pan, Yuan-Zhang Luo, Da-Guang Li, et al., Synthesis, Structure, Property of a Templated Borate [Hdmpip][B5 O6 (OH)4 ], J. Clus. Sci. (2015) [url:http://link.springer.com/article/10.1007/s10876-015-0863-0]

704 Hongcun Bai, Ping Xue, Jia-Yuan Tao, et al., Silicon doping on nanotubular fullerene D5h-C90 from first principlesk Comp. Theor. Chem. (2015) [url:http://www.sciencedirect.com/science/article/pii/S2210271X15003047]

705 Zoltan Varga, Donald G. Truhlar, Singlet–triplet competition in the low-lying energy states of C4 O4−n S n (n = 1–3) molecules, Struct. Chem. (2015) [url:http://link.springer.com/article/10.1007/s11224-015-0633-5]

706 Gregorio Garcia, Mert Atilhan, Santiago Aparicio, Theoretical Study on the Solvation of C60 Fullerene by Ionic Liquids II: A DFT Analysis on the Interaction Mechanism, J. Phys. Chem. B (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.jpcb.5b03608]

707 Xinying Li, Zhen-duo Geng, Investigation into the metallophilic interaction in coinage-metal halides: an ab initio study of CMX (CM = Cu and Ag, X = F − I), J. Mol. Model. (2015) [url:http://link.springer.com/article/10.1007/s00894-015-2745-7]

708 Matthew C. Zoerb, Jane S. Henderson, Starla D. Glover, Electron Dynamics and IR Peak Coalescence in Bridged Mixed Valence Dimers Studied by Ultrafast 2D-IR Spectroscopy, J. Phys. Chem. B (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.jpcb.5b06734]

709 Debdutta Chakraborty, Pratim Kumar Chattaraj, Interaction of BN- and BP-doped graphene nanoflakes with some representative neutral molecules and anions, Mol. Phys. (2015) [url:http://www.tandfonline.com/doi/abs/10.1080/00268976.2015.1059511#.VbdMyvnrYro]

710 Xueli Zhang, Xuedong Gong, Theoretical Investigation of Rare Gas Adsorption on and inside the B Doped Carbon Nanotubes by DFT, QTAIM and NBO, RSC Adv. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/ra/c5ra10657e]

711 Hai-Ling Yu, Bo Hong, Ning Yang, Hong-Yan Zhao, Nonlinear optical properties of rhenium (I) complexes: influence of the extended π-conjugated connectors and proton abstraction, J. Mol. Graph. Model. (2015) [url:http://www.sciencedirect.com/science/article/pii/S1093326315300310]

712 Mohammad Khavani, Mohammad Izadyar, Mohammad Reza Housaindokht, DFT Investigation and Molecular Dynamic Simulation on the Selective Complexation of Cis-Cyclic Nanopeptides with Alkaline Earth Metal Ions, Sensor. Actuat. B-Chem. (2015) [url:http://www.sciencedirect.com/science/article/pii/S0925400515301477]

713 Tingting You, Xiu Liang, Yukun Gao, A computational study on surface-enhanced Raman spectroscopy of para-substituted Benzenethiol derivatives adsorbed on gold nanoclusters, Spectrochim. Acta A (2015) [url:http://www.sciencedirect.com/science/article/pii/S1386142515301438]

714 Renqing Lü, Yuxin Zhao, Jin Lin, Xin Zhao, Effective Utilization of Noncovalent Interaction Descriptor in BX3-Lewis Base Complexes: A Determination of Adduct/van der Waals Complexes and Reassessment of the BX3 Acid Strength Order, Chem. Phys. Lett. (2015) [url:http://www.sciencedirect.com/science/article/pii/S0009261415005412]

715 Elijah G Schnitzler, Mohammad Reza Poopari, Yunjie Xu, Wolfgang Jaeger, Rotational spectroscopy of methyl benzoylformate and methyl mandelate: structure and internal dynamics of a model reactant and product of enantioselective reduction, Phys. Chem. Chem. Phys. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/cp/c5cp03114a]

716 Supriya Ghosh, Javix Thomas, Wenyuan Huang, Yunjie Xu, Wolfgang Jäger, Rotational Spectra of Two Hydrogen-Bonded Methyl Salicylate Monohydrates: Relative Stability and Tunneling Motions, J. Phys. Chem. Lett. (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.jpclett.5b01220]

717 Sheng-Xian Xu, Jing-Lan Wang, Feng Zhao, Hong-Ying Xia, Yi-bo Wang, Copper(I) complexes of phenanthrolineimidazole ligands: structures, photophysical properties, and quantum chemical studies, Transit. Metal Chem. (2015) [url:http://link.springer.com/article/10.1007/s11243-015-9967-5]

718 Hui Zhou, Junhao Jiang, Qihua Jiang, Ping Deng, Theoretical analysis on the ECD spectrum of L-Thr-TPPFe(II), Computers and Applied Chemistry, 32, 587 (2015) [url:http://www.cnki.com.cn/Article/CJFDTotal-JSYH201505015.htm]

719 N. R. Sapkota, J. J. Nakarmi, First-Principles Study of Arsenic Atom, Its Irons and Molecule, Himalayan Physics, 5, 17 (2014) [url:http://www.nepjol.info/index.php/HP/article/view/12817/10399]

720 Yi-Jun Guo, Hong Zheng, Tao Yang, et al., Theoretical Insight into the Ambiguous Endohedral Metallofullerene Er3C74: Covalent Interactions among Three Lanthanide Atoms, Inorg. Chem. (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.5b01312]

721 Jianhui Lan, Cong-Zhi Wang, Qunyan Wu, et al., A Quasi-Relativistic DFT Study of the Actinyl(VI, V) (An= U, Np, Pu) Complexes with a Six-Membered Macrocycle Containing Pyrrole, Pyridine and Furan Subunits, J. Phys. Chem. A (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b06370]

722 Pei Yu, Fengying Zhang, Ming Li, Rongxing He, Influence of position of auxiliary acceptor in D–A–π–A photosensitizes on photovoltaic performances of dye-sensitized solar cells, J. Mater. Sci. (2015) [url:http://link.springer.com/article/10.1007/s10853-015-9290-8]

723 Italo Curvelo Anjos, Gerd Bruno Roch, A topological assessment of the electronic structure of mesoionic compounds, J. Comp. Chem. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/jcc.24027/abstract]

724 Gregorio García, Mert Atilhan, Santiago Aparicio, The impact of charges in force field parameterization for molecular dynamics simulations of deep eutectic solvents, J. Mol. Liq., 211, 506 (2015) [url:http://www.sciencedirect.com/science/article/pii/S0167732215302762]

725 Fuxing Kang, Xiaojie Hu, Juan Liu, Yanzheng Gao, Noncovalent Binding of Polycyclic Aromatic Hydrocarbons with Genetic Bases Reduces the in-vitro Lateral Transfer of Antibiotic Resistant Genes, Environ. Sci. Technol. (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.est.5b02293]

726 Fenggang Liu, Maolin Zhang, Hongyan Xiao, et al., Auxiliary donor for tetrahydroquinoline-containing nonlinear optical chromophores: enhanced electro-optical activity and thermal stability, J. Mater. Chem. C (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/tc/c5tc01610j]

727 Yi-Meng Yang, Hai-Zhu Yu, Xiao-Hui Sun, Zhi-Min Dang, Density functional theory calculations on S―S bond dissociation energies of disulfides, J. Phys. Org. Chem. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/poc.3480/abstract]

728 Xueli Zhang, Xuedong Gong, DFT, QTAIM, and NBO investigations of the ability of the Fe or Ni doped CNT to absorb and sense CO and NO, J. Mol. Model. (2015) [url:http://link.springer.com/article/10.1007/s00894-015-2778-y]

729 Guohua Zhang, Weiyu Xie, Yun Chen, Fang Liu, Chuntian Chen, The Effect of Doping and Confinement on the Adsorption of Pt on CNTs upon Be, B, N and O Doping: A Theoretical Study, J. Inorg. Organomet. P. (2015) [url:http://link.springer.com/journal/10904]

730 Anil Kumar, Jonathan A. Walker, David M. Bartels, Michael D. Sevilla, A Simple ab Initio Model for the Hydrated Electron That Matches Experiment, J. Phys. Chem. A (2015) [url:http://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b04721]

731 Javix Thomas, Xunchen Liu, Wolfgang Jäger, Yunjie Xu, Unusual H-bond Topology and Bifurcated H-bonds in the 2-Fluoroethanol Trimer, Angew. Chem. Int. Edit. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/anie.201505934/abstract]

732 K. F. Andriani, G. F. Caramori, A. Muñoz-Castro, F. G. Doro, The influence of L ligands on the {RuNO}6/7 bonding situation in cis-[Ru(NO)(NO2)L1–4]q complexes: a theoretical insight, RSC Adv. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/ra/c5ra10888h]

733 Dong Chen, Zhichao Wei, Bo Liu, An insight into hydration structure of sodium glycinate from ab initio quantum chemical study, J. Mol. Model. (2015) [url:http://link.springer.com/article/10.1007/s00894-015-2781-3]

734 R PARAJULI, E ARUNAN, X-H⋯C hydrogen bonds in n -alkane-HX (X = F, OH) complexes are stronger than C-H⋯X hydrogen bonds, J. Chem. Sci. (2015) [url:http://link.springer.com/article/10.1007/s12039-015-0861-7]

735 Junjian Miao, Bo Song, Yi Gao, Is Aerogen-π Interaction Capable of Initiating the Noncovalent Chemistry of Group 18? Chem.-Asian J. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/asia.201500785/abstract]

736 Jimena Ospina, Raquel Gutiérrez-Abad, Silvia Lope-Piedrafita, et al., Stereoselective synthesis of highly branched chiral cyclobutane-cored triamines and their conjugation to Gd-DOTA, Tetrahedron (2015) [url:http://www.sciencedirect.com/science/article/pii/S0040402015012363]

737 Sukanta Mondal, Manas Ghara, Pratim Kumar Chattaraj, Hydrogen Trapping Potential of (HF)m(m = 1 - 8) and (H2O)n(n = 1 - 10) Clusters, Comp. Theor. Chem. (2015) [url:http://www.sciencedirect.com/science/article/pii/S2210271X15003345]

738 Lan-Qin Chai, Jian-Yu Zhang, Li-Chuan Chen, Yao-Xin Li, Li-Jian Tang, Synthesis, crystal structure, spectroscopic properties and DFT calculations of a new Schiff base-type Zinc(II) complex, Res. Chem. Intermed. (2015) [url:http://link.springer.com/article/10.1007/s11164-015-2226-8]

739 Abhishek Shahi, E Arunan, Microwave Spectroscopic and Theoretical Investigations of the Strongly Hydrogen Bonded Hexafluoroisopropanol•••Water Complex, Phys. Chem. Chem. Phys. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/cp/c5cp03585f]

740 Han Wu, Qunyan Wu, Congzhi Wang, et al., Theoretical Insights into the Separation of Am(III) over Eu(III) with PhenBHPPA, Dalton Trans. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/dt/c5dt02528a]

741 Debashis Sahu, Bishwajit Ganguly, In Silico Studies on the Origin of Selective Uptake of Carbon dioxide with Cucurbit[7]uril Amorphous Material, RSC Adv. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/ra/c5ra13394g]

742 Olga V. Dorofeeva, Oxana N. Ryzhova, Valery P. Sinditskii, Enthalpy of formation of guanidine and its amino and nitro derivatives, Struct. Chem. (2015) [url:http://link.springer.com/article/10.1007/s11224-015-0648-y]

743 Mehdi D. Esrafili, Fariba Mohammadian-Sabet, Pnicogen-pnicogen interactions in O2XP:PH2Y complexes (X=H, F, CN; Y= H, OH, OCH3, CH3, NH2), Chem. Phys. Lett. (2015) [url:http://www.sciencedirect.com/science/article/pii/S0009261415006429]

744 Qi Liang Lu, Shou Guo Huang, Yi De Li, et al., Alkali and alkaline-earth atom-decorated B38 fullerenes and their potential for hydrogen storage, Int. J. Hydrogen Energ. (2015) [url:http://www.sciencedirect.com/science/article/pii/S0360319915020571]

745 Natalia Curado, Mario Carrasco, Eleuterio Álvarez, et al., Lithium Di- and Trimethyl Dimolybdenum(II) Complexes with Mo-Mo Quadruple Bonds and Bridging Methyl Groups, J. Am. Chem. Soc. (2015) [url:http://pubs.acs.org/doi/10.1021/jacs.5b07899]

746 Gregorio Garcia, Mert Atilhan, Santiago Aparicio, Theoretical Study of Renewable Ionic Liquids in Pure State and with Graphene and Carbon Nanotubes, J. Phys. Chem. B (2015) [url:http://pubs.acs.org/doi/10.1021/acs.jpcb.5b03809]

747 Congzhi Wang, John Gibson, Jianhui Lan, et al., Actinide (An = Th-Pu) Dimetallocenes: Promising Candidates for Metal-Metal Multiple Bonds, Dalton Trans. (2015) [url:http://pubs.rsc.org/en/content/articlelanding/2015/dt/c5dt02811f]

748 Shaoze Zhang, Zhaoqiang Chen, Yunxiang Lu, et al., Halogen bonding interactions in ion pairs versus conventional charge-assisted and neutral halogen bonds: a theoretical study based on imidazolium species, RSC Adv. (2015) [url:http://pubs.rsc.org/en/content/articlelanding/2015/ra/c5ra13988k]

749 Florina Teodorescu, Simona Nica, Cornelia Uncuta, et al., Vibrational and electronic circular dichroism studies on the axially chiral pyridine-N-oxide: trans-2,6-di-ortho-tolyl-3,4,5-trimethylpyridine-N-oxide, Tetrahedron-Asymmetr. (2015) [url:http://www.sciencedirect.com/science/article/pii/S0957416615002852]

750 Yongxiang Li , Shusen Chen, Fude Ren, Theoretical insights into the structures and mechanical properties of HMX/NQ cocrystal explosives and their complexes, and the influence of molecular ratios on their bonding energies, J. Mol. Model. (2015) [url:http://link.springer.com/article/10.1007/s00894-015-2790-2]

751 Gregorio Garcia, Mert Atilhan, and Santiago Aparicio, Interaction Mechanism Insights on the Solvation of Fullerene B80 with Choline based Ionic Liquids, J. Phys. Chem. B (2015) [url:http://pubs.acs.org/doi/10.1021/acs.jpcb.5b05187]

752 Subhajit Mandal, Sudip Pan, Dibakar Deb, et al., Three-dimensional networks containing rectangular Sr4 and Ba4 units: Synthesis, structure, bonding, and potential application for Ne gas separation, Int. J. Quant. Chem. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/qua.24970/abstract]

753 Yan Wang, Jun-bo Liu , Shan-shan Tang, et al., Theoretical research on self-assembly system of molecularly imprinted polymers formed by melamine and trifluoromethacrylic acid, Struct. Chem. (2015) [url:http://link.springer.com/article/10.1007/s11224-015-0664-y]

754 Mohammad Khavani, Mohammad Izadyar and Mohammad Reza Housaindokht, Theoretical Design of the Cyclic Lipopeptide Nanotube as a Molecular Channel in the Lipid Bilayer, Molecular Dynamics and Quantum Mechanics Approach, Phys. Chem. Chem. Phys. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/cp/c5cp03136b]

755 Yuchen Zhang, Yunxiang Lu, Zhijian Xu, et al., Intramolecular halogen bonds in 1,2-aryldiyne molecules: a theoretical study, Struct. Chem. (2015) [url:http://link.springer.com/article/10.1007/s11224-015-0671-z]

756 Piao He, Jian-Guo Zhang, Kun Wang, et al., Computational studies on two novel energetic nitrogen-rich compounds based on tetrazolone, J. Phys. Org. Chem. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/poc.3484/abstract]

757 Xueli Zhang, Xuedong Gong, A DFT-D Study on the Stability and Intramolecular Interactions of the Energetic Salts of 3,6-Dihydrazido-1,2,4,5-tetrazine, Can. J. Chem. (2015) [url:http://www.nrcresearchpress.com/doi/abs/10.1139/cjc-2015-0346#.VfeWCvnrZIM]

758 Rong Chen, Wohua Zhou, Ziwen Wu, et al., Theoretical Study on the Structures and Magnetic Properties of Metal String Complexes [Ni3(L)4(NCS)2] (L = dpa-, mpta-, mdpa-, mppa-), Acta Phys. Chim. Sin. (2015) [url:http://www.whxb.pku.edu.cn/EN/abstract/abstract29149.shtml]

759 Yang Zheng, Jiao Xiong, Yangyang Sun, et al., Stepwise Reduction of 9,10-Bis(dimesitylboryl)anthracene, Angew. Chem. Int. Ed. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/anie.201505766/abstract]

760 Pin Xiao, Haiyan Yuan, Jianquan Liu, et al., A Radical Mechanism of Isocyanide-Alkyne Cycloaddition by Multi-catalysis of Ag2CO3, Solvent, and Substrate, ACS Catal. [url:http://pubs.acs.org/doi/10.1021/acscatal.5b01703]

761 Iván González, Diego Cortés-Arriagada, Paulina Dreyse, et al., A Family of IrIII Complexes with High Nonlinear Optical Response and Their Potential Use in Light-Emitting Devices, Eur. J. Inorg. Chem. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/ejic.201500505/abstract]

762 Tianxiao Zhang, Chaohui Zhang, Xiaoyan Zhao, et al., 基于量子化学计算的谷氨酰胺太赫兹吸收谱模拟, Spectrosc. Spect. Anal., 35, 2073 (2015) [url:http://www.cnki.com.cn/Article/CJFDTotal-GUAN201508002.htm]

763 Sergio Manzetti, Tian Lu, Hadi Behzadi, et al., Intriguing properties of unusual silicon nanocrystals, RSC Adv. (2015) [url:http://pubs.rsc.org/en/Content/ArticleLanding/2015/RA/C5RA17148B]

764 Shubin Liu, Chunying Rong, Zemin Wu, Tian Lu, Rényi Entropy, Tsallis Entropy, and Onicescu Information Energy in Density Functional Reactivity Theory, Acta Phys. Chim. Sin. (2015) [url:http://www.whxb.pku.edu.cn/EN/abstract/abstract29229.shtml]

765 Xueli Zhang and Xuedong Gong, Theoretical Studies on the Energetic Salts of Substituted 3,3′-Amino-N,N′-azo-1,2,4-triazoles: The Role of Functional Groups, J. Chem. Eng. Data (2015) [url:http://pubs.acs.org/doi/10.1021/acs.jced.5b00257]

766 Mehdi D. Esrafili, Nasibeh Saeidi, Mohammad Mehdi Baneshi, Chalcogen-Chalcogen Interactions in Furan-YHX and Thiophene-YHX Complexes (X=F, Cl, Br; Y=S, Se): An Ab Initio Study, B. Chem. Soc. Jpn. (2015) [url:https://www.jstage.jst.go.jp/article/bcsj/advpub/0/advpub_20150224/_article]

767 Yin Xu, Jie Zhao, Wei Wu, Baosheng Jin, Experimental and theoretical studies on the influence of ionic liquids as additives on ammonia-based CO2 capture, Int. J. Greenh. Gas Con., 42, 454 (2015) [url:http://www.sciencedirect.com/science/article/pii/S1750583615300670]

768 Rajangam Jagadeesan, Gunasekaran Velmurugan, Ponnambalam Venuvanalingam, The Nature of Pd−Carbene and Pd−Halogen Bonds in (BisNHC)PdX2 Type Catalysts: Insights from Density Functional Theory, RSC Adv. [url:http://pubs.rsc.org/en/content/articlehtml/2015/ra/c5ra16500h]

769 Xiufang Hou, Chao Wu, Yunyun Li, Xiaoxia Yang, The C-N coupling reaction of bimetallic cations [MAu(CH)]+ (M=Pt, Ir, Os) with NH3, Comput. Theor. Chem. (2015) [url:http://www.sciencedirect.com/science/article/pii/S2210271X15003643]

770 Minggang Zhao, Lixia Wang, Pangpang Li, et al., Paddlewheel 1,2,4-Diazaphospholide Dibismuthanes with Very Short Bismuth–Bismuth Single Bonds, Chem. Comm. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/cc/c5cc07064c]

771 Ting Lang, Xueying Zhang, Lingpeng Meng, Yanli Zeng, Mutual enhancing effects of the σ-hole interactions and halogen/hydrogen-bonded interactions in the iodine-ylide containing complexes, Struct. Chem. (2015) [url:http://link.springer.com/article/10.1007/s11224-015-0676-7]

772 Mehdi Shakourian-Fard, Ganesh Kamath, Kassiopeia Smith, Hui Xiong, Subramanian K.R.S. Sankaranarayanan, Trends in Na-Ion Solvation with Alkyl-carbonate Electrolytes for Sodium-ion Batteries: Insights from First Principles Calculations, J. Phys. Chem. C (2015) [url:http://pubs.acs.org/doi/10.1021/acs.jpcc.5b04706]

773 Jinmei Mai, Shida Gong, Nan Li, Qiong Luo, Zhi-Ru Li, A Novel Class of Compounds—Superalkalides: M+(en)3M'3O- (M, M'= Li, Na, and K; en = Ethylenediamine) with Excellent Nonlinear Optical Properties and High Stabilities, Phys. Chem. Chem. Phys. (2015) [url:http://pubs.rsc.org/en/Content/ArticleLanding/2015/CP/C5CP03635F]

774 Dong Yuel Kwon, Geon Hyeong Lee, Young Sik Kim, Theoretical Study on Benzazole Derivatives for Use in Blue Thermally Activated Delayed Fluorescence Emitters, J. Nanosci. Nanotechno., 15, 7819 (2015) [url:http://www.ingentaconnect.com/content/asp/jnn/2015/00000015/00000010/art00076]

775 Dong Yuel Kwon, Geon Hyeong Lee, Young Sik Kim, Study of an Oxadiazole Derivative for a Blue Thermally Activated Delayed Fluorescence Emitter, J. Nanosci. Nanotechno., 15, 7828 (2015) [url:http://www.ingentaconnect.com/content/asp/jnn/2015/00000015/00000010/art00078]

776 Yang Wu, Lihong Wei, Houyuan Wang, Liang Chen, Qiuju Zhang, First principles study of enhanced CO2 adsorption on MOF-253 by salt-insertion, Comp. Mater. Sci., 111, 79 (2016) [url:http://www.sciencedirect.com/science/article/pii/S0927025615005753]

777 Firoj Ali, Sukdeb Saha, Arunava Maity, et al., Specific Reagent for Cr(III): Imaging Cellular Uptake of Cr(III) in Hct116 Cells and Theoretical Rationalization, J. Phys. Chem. B (2015) [url:http://pubs.acs.org/doi/10.1021/acs.jpcb.5b07565]

778 E. K. Yildirim, 2D quasi-planar or 3D structures? A comparison between CrBn(n=2−10) wheel-like clusters and their corresponding 3D pyramidal clusters, and their hydrogen storage capability, Int. J. Mod. Phys. B, 29, 1550172 (2015) [url:http://www.worldscientific.com/doi/abs/10.1142/S0217979215501726]

779 Ganesh Kamath, Mehdi Shakourian-Fard, Subramanian Sankaranarayanan, Electronic structure insights into the solvation behavior of Mg2+Ion with Cyclic/Acyclic Carbonates, ChemPhysChem (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/cphc.201500590/abstract]

780 Yi-Jun Guo, Xiang Zhao, Pei Zhao, Tao Yang, Theoretical Insight into Sc2O@C84: Interplay between Small Cluster and Large Carbon Cage, J. Phys. Chem. A (2015) [url:http://pubs.acs.org/doi/10.1021/acs.jpca.5b07336]

781 Zemin Wu, Chunying Rong, Tian Lu, Paul W. Ayers, Shubin Liu, Density Functional Reactivity Theory Study of SN2 Reactions from the Information-Theoretic Perspective, Phys. Chem. Chem. Phys. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/cp/c5cp04442a]

782 Mehmet Karabacak, Zuhre Calisir, Mustafa Kurt, Etem Kose, Ahmet Atac, The spectroscopic (FT-IR, FT-Raman, dispersive Raman and NMR) study of ethyl-6-chloronicotinate molecule by combined density functional theory, Spectrochim. Acta A (2015) [url:http://www.sciencedirect.com/science/article/pii/S1386142515302171]

783 M. Wykes, R. Parambil, D. Beljonne, J. Gierschner, Vibronic coupling in molecular crystals: A Franck-Condon Herzberg-Teller model of H-aggregate fluorescence based on quantum chemical cluster calculations, J. Chem. Phys. 143, 114116 (2015) [url:http://scitation.aip.org/content/aip/journal/jcp/143/11/10.1063/1.4930606]

784 Maria V. Ivanova, Helene Paule Anne Mercier, Gary John Schrobilgen, [XeOXeOXe]2+, the Missing Oxide of Xenon(II); Synthesis, Raman Spectrum, and X-ray Crystal Structure of [XeOXeOXe][µ-F(ReO2F3)2]2, J. Am. Chem. Soc. (2015) [url:http://pubs.acs.org/doi/10.1021/jacs.5b08765]

785 Van Ngo, Mauricio Chagas Da Silva, Maximilian Kubillus, et al., Electronic Polarization Effects in Cation Interactions with First and Second Coordination Shell Ligands in Metalloproteins, J. Chem. Theory Comput. (2015) [url:http://pubs.acs.org/doi/10.1021/acs.jctc.5b00524]

786 Holger Vach, Lena V. Ivanova, Qadir K. Timerghazin, et al., A deeper insight into strain for the sila-bi[6]prismane (Si18H12) cluster with its endohedrally trapped silicon atom, Si19H12, J. Comp. Chem. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/jcc.24009/abstract]

787 Sudip Pan, Ashutosh Gupta, Ranajit Saha, et al., A coupled-cluster study on the noble gas binding ability of metal cyanides versus metal halides (metal = Cu, Ag, Au), J. Comp. Chem. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/jcc.24190/abstract]

788 Yuhui Yang, Hongyan Xiao, Haoran Wang, et al., Synthesis and Optical Nonlinear Property of Novel Y-shaped Chromophores with Excellent Electro-Optic Activity, J. Mater. Chem. C, (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/tc/c5tc02764k]

789 John W. Keller, Sulfur Dioxide-Pyridine Dimer. FTIR and Theoretical Evidence for a Low-Symmetry Structure, J. Phys. Chem. A (2015) [url:http://pubs.acs.org/doi/10.1021/acs.jpca.5b06122]

790 Zhaoxun Lian, Kai Jiang, Tianjun Lou, Structures and third-order nonlinear optical properties of two three-dimensional Cd(II) coordination polymers with trinodal (3, 4, 5) and dinodal (4, 5) connected network topologies, RSC Adv., 5, 82781-82788 (2015) [http://pubs.rsc.org/en/content/articlehtml/2015/ra/c5ra14734d]

791 Zezhang Chen, Yurong Jiang, Lulu Jiang, Heng Ma, Terahertz Absorption Spectra and Potential Energy Distribution of Liquid Crystals, Spectrochim. Acta A (2015) [url:http://www.sciencedirect.com/science/article/pii/S1386142515302365]

792 Diego Cortés-Arriagada, Luis Sanhueza, Iván González, et al., About the electronic and photophysical properties of Iridium (III)-pyrazino[2,3-f][1,10]-phenanthroline based complexes to use in electroluminescent devices, Phys. Chem. Chem. Phys. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/cp/c5cp05328e]

793 Sandeep Kumar Mishra, N. Suryaprakash, Organic fluorine involved intramolecular Hydrogen Bonds in the derivatives of Imides: NMR Evidence corroborated by DFT based theoretical calculations, RSC Adv. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/ra/c5ra19537c]

794 Jia Wang, Wim G. Roeterdink, Wanrun Jiang, Charging-induced asymmetric spin distribution in an asymmetric (9,0) carbon nanotube, Phys. Chem. Chem. Phys. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/cp/c5cp04541j]

795 Morteza Vatanparast, Mohammad Taghi Taghizadeh, Elahe Parvini, Theoretical insight into the interplay between lithium and halogen–hydride bonds: An ab initio study, J. Theor. Comput. Chem. 14, 1550046 (2015) [url:http://www.worldscientific.com/doi/abs/10.1142/S0219633615500467]

796 Maria Luísa Ramos, Licinia L. G. Justino, Paulo Eduardo Martins de Castro Nev Abreu, et al.,
Oxocomplexes of Mo(VI) and W(VI) with 8-Hydroxyquinoline-5-Sulfonate in Solution: Structural Studies and the Effect of the Metal Ion on the Photophysical Behaviour, Dalton Trans. (2015) [url:http://pubs.rsc.org/en/content/articlelanding/2015/dt/c5dt03473f]

797 Xiao-Hong Li, Hong-Ling Cui, Yong-Liang Yong, et al., Computational investigation on a series of heteroaromatic nitrogen-rich compounds, J. Iran. Chem. Soc. (2015) [url:http://link.springer.com/article/10.1007/s13738-015-0747-0]

798 Daniil M. Ivanov, Yulia V. Kirina, Alexander S. Novikov, et al., Efficient π-stacking with benzene provides 2D assembly of trans-[PtCl2(p-CF3C6H4CN)2], J. Mol. Struct. (2015) [url:http://www.sciencedirect.com/science/article/pii/S0022286015302908]

799 Chaolei Hu, Fenggang Liu, Hua Zhang, et al., Synthesis of novel nonlinear optical chromophores: achieving excellent electro-optic activity by introducing benzene derivative isolation groups into the bridge, J. Mater. Chem. C (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/tc/c5tc02702k]

800 Jingjing Wu, Jun Zhu, Clar Structure in Inorganic BN Analogues of Polybenzenoid Hydrocarbons: Exist or Not?, ChemPhysChem (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/cphc.201500811/abstract]

801 Peng Shao, Li-Ping Ding, Cheng Lu, et al., Structures and bonding of auropolyboroenes [Au2(B4)xB3]−, [Au2(B4)xB2]2− and [Au2(B4)xB]+ (x = 2, 3): comparison with dihydride polyboroenes, RSC Adv., 5, 87855-87863 (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/ra/c5ra15940g]

802 Xiong Ding, Rui-Jun Gou, Fu-De Ren, et al., Molecular dynamics simulation and density functional theory insight into the cocrystal explosive of hexaazaisowurtzitane/nitroguanidine, Int. J. Quantum Chem. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/qua.25027/abstract]

803 Li Wang, Wen-Yong Wang, Yongqing Qiu, Hui-Zhe Lu, Second Order Nonlinear Optical Response of Electron Donor-Acceptor Hybrids Formed Between Corannulene and Metallofullerenes, J. Phys. Chem. C (2015) [url:http://pubs.acs.org/doi/10.1021/acs.jpcc.5b06870]

804 Shuixing Wu, Jianzhao Zhang, Xin Su, et al., Theoretical Investigation on the Effect of Extra Donor on the Performance of D-π-A Sensitizer in Dye-sensitized Solar Cell. Chem. J. Chinese U., 36, 2002-2008 (2015) [url:http://www.cjcu.jlu.edu.cn/CN/10.7503/cjcu20150214]

805 Hao Dong, Wei Li, Jianwei Sun, Shuhua Li, Michael L. Klein, Understanding the Boron - Nitrogen Interaction and Its Possible Implications in Drug Design, J. Phys. Chem. A (2015) [url:http://pubs.acs.org/doi/10.1021/acs.jpcb.5b07783]

806 Gao-Lei Hou, Gang Feng, Li-Juan Zhao, Hong-Guang Xu, Wei-Jun Zheng, Structures and Electronic Properties of (KI)n‒/0 (n = 1-4) and K(KI)n‒/0 (n = 1-3) Clusters: Photoelectron Spectroscopy, Isomer-depletion, and ab initio Calculations, J. Phys. Chem. A (2015) [url:http://pubs.acs.org/doi/10.1021/acs.jpca.5b09205]

807 Xin-Yan Fang, Li Wang, Chang-Li Zhu, et al., 12-vertex ruthenacarorane half-sandwich complexes: redox properties and second-order nonlinear optical responses, J. Organomet. Chem. (2015) [url:http://www.sciencedirect.com/science/article/pii/S0022328X15301893]

808 Shubo Tian, Yi-Zhi Li, Man-Bo Li, et al., Structural isomserism in gold nanoparticles revealed by X-ray crystallography, Nat. Comm. (2015) [url:http://www.nature.com/ncomms/2015/151020/ncomms9667/full/ncomms9667.html]

809 Xin-Juan Hou, Huiquan Li, Peng He, et al., Molecular-Level Investigation of the Adsorption Mechanisms of Toluene and Aniline on Natural and Organically Modified Montmorillonite, J. Phys. Chem. A (2015) [url:http://pubs.acs.org/doi/10.1021/acs.jpca.5b09475]

810 Tridib Sarma, B. Sathish Kumar, Pradeepta K. Panda, β,β′-Bipyrrole Fusion-Driven cis-Bimetallic Complexation in Isomeric Porphyrin, Angew. Chem. Int. Ed. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/anie.201508409/abstract]

811 Bobo Cao, Shuangyue Liu, Dongmei Du, et al., Experiment and DFT studies on radioiodine removal and storage mechanism by imidazolium-based ionic liquid, J. Mol. Graph. Model. (2015) [url:http://www.sciencedirect.com/science/article/pii/S1093326315300681]

812 Xinghua Liu, Shuyuan Li, Daxi Wang, et al., Theoretical study on the structure and cation–anion interaction of triethylammonium chloroaluminate ionic liquid, Comp. Theor. Chem., 1073, 67 (2015) [url:http://www.sciencedirect.com/science/article/pii/S2210271X15003771]

813 Yifan Jin, Ajith Perera, Rodney J. Bartlett, Spectroscopic analysis of diphosphatriazolate anion (P2N3−) by coupled-cluster methods as a step toward N5−, Chem. Phys. Lett., 640, 68 (2015) [url:http://www.sciencedirect.com/science/article/pii/S0009261415007708]

814 Wei Xu, Binhao Shao, Xingjie Xu, Renwang Jiang, Mu Yuan, Structural analysis of (S)-1-((1H-benzo[d][1,2,3]triazol-1-yl)oxy)-3-(4-(2-methoxyphenyl)piperazin-1-yl)propan-2-ol and binding mechanism with α1A-adrenoceptor: TDDFT calculations, X-ray crystallography and molecular docking, J. Mol. Struct. (2015) [url:http://www.sciencedirect.com/science/article/pii/S0022286015303331]

815 Majid Monajjemi, Cell membrane causes the lipid bilayers to behave as variable capacitors: A resonance with self-induction of helical proteins, Biophys. Chem., 207, 114 (2015) [url:http://www.sciencedirect.com/science/article/pii/S0301462215300624]

816 Lukman O. Olasunkanmi, Mwadham M. Kabanda, Eno E. Ebenso, Quinoxaline derivatives as corrosion inhibitors for mild steel in hydrochloric acid medium: Electrochemical and quantum chemical studies, Physica E., 76, 109 (2016) [url:http://www.sciencedirect.com/science/article/pii/S1386947715302344]

817 Yanling Cui, Yafei Li, Yumei Dai, et al., Detailed theoretical investigation of excited-state intramolecular proton transfer mechanism of a new chromophore II, Spectrochim. Acta A (2015) [url:http://www.sciencedirect.com/science/article/pii/S1386142515302882]

818 Pradeep R. Varadwaj, Arpita Varadwaj, Bih-Yaw Jin, Hexahalogenated and their mixed benzene derivatives as prototypes for the understanding of halogen···halogen intramolecular interactions: New insights from combined DFT, QTAIM-, and RDG-based NCI analyses, J. Comp. Chem., 36, 2328 (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/jcc.24211/abstract]

819 Bao Zhang, Chencheng Fan, Yuanchao Li, et al., Application-oriented computational studies on a series of D-π-A structured porphyrin sensitizers with different electron-donor groups, Phys. Chem. Chem. Phys. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/cp/c5cp05625j]

820 Natarajan Sathiyamoorthy Venkataramanan, Suvitha Ambigapathy, Encapsulation of sulfur, oxygen, and nitrogen mustards by cucurbiturils: a DFT study, J. Incl. Phenom. Macro. (2015) [url:http://link.springer.com/article/10.1007/s10847-015-0575-y]

821 Mehdi D. Esrafili, Roghaye Nurazar, Chalcogen bonds formed through π-holes: SO3 complexes with nitrogen and phosphorus bases, Mol. Phys. (2015) [url:http://www.tandfonline.com/doi/abs/10.1080/00268976.2015.1098742]

822 Rosa L Camacho-Mendoza, Evelin Gutiérrez-Moreno, Edmundo Guzmán-Percástegui, et al., DFT and Electrochemical Studies: Structure–Efficiency Relationship on Corrosion Inhibition, J. Chem. Inf. Model. (2015) [url:http://pubs.acs.org/doi/10.1021/acs.jcim.5b00385]

823 Pooja Sekhar, Ayan Ghosh, and Tapan K. Ghanty, Noble Gas Inserted Protonated Silicon Monoxide Cations: HNgOSi+ (Ng = He, Ne, Ar, Kr and Xe), J. Phys. Chem. A (2015) [url:http://pubs.acs.org/doi/10.1021/acs.jpca.5b09018]

824 Jiao Chen, Shuai Jiang, Shou-Kui Miao, et al., On the properties and atmospheric implication of amine-hydrated clusters, RSC Adv., 5, 91500 (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/ra/c5ra11462d]

825 Jieru Wang, Dongping Su, Dongqi Wang, et al., Selective Extraction of Americium(III) over Europium(III) with the Pyridylpyrazole Based Tetradentate Ligands: Experimental and Theoretical Study, Inorg. Chem. (2015) [url:http://pubs.acs.org/doi/10.1021/acs.inorgchem.5b01452]

826 Huai-Qian Wang and Hui-Fang Li, Structure identification of endohedral golden cage nanoclusters, RSC Adv. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/ra/c5ra19643d]

827 Wei Xu, Jun-Jun Huang, Bin-Hao Shao, et al., X-ray Crystallography, DFT Calculations and Molecular Docking of Indole-Arylpiperazine Derivatives as α1A-Adrenoceptor Antagonists, Molecules, 20, 19674-19689 (2015) [url:http://www.mdpi.com/1420-3049/20/11/19651/htm]

828 Truong Giang Do, Emanuel Hupf, Andreas Nordheider, et al., Intramolecularly Group 15 Stabilized Aryltellurenyl Halides and Triflates, Organometallics (2015) [url:http://pubs.acs.org/doi/10.1021/acs.organomet.5b00813]

829 Nyiang Kennet Nkungli, Julius Numbonui Ghogomu, Ludovid Ngouo Nogheu, Shridhar Ramachandra Gadre, DFT and TD-DFT Study of Bis[2-(5-Amino-[1,3,4]-Oxadiazol-2-yl) Phenol](Diaqua)M(II) Complexes [M = Cu, Ni and Zn]: Electronic Structures, Properties and Analyses, Computational Chemistry, 3, 29-44 (2015) [url:http://www.scirp.org/Journal/PaperInformation.aspx?PaperID=60683]

830 Alka Devi, Sonal Deswal, Srinivas Dharavath, Vikas D. Ghule, Molecular design and screening of energetic nitramine derivatives, J. Mol. Model. (2015) [url:http://link.springer.com/article/10.1007/s00894-015-2846-3]

831 Na Cheng, Yongjun Liu, Changqiao Zhang, Theoretical studies of traditional and halogen-shared halogen bonds: the doped all-metal aromatic clusters MAl3 − (M = Si, Ge, Sn, Pb) as halogen bond acceptors, Theor. Chem. Acc. (2015) [url:http://link.springer.com/article/10.1007/s00214-015-1752-1]

832 Jingsi Cao, Qing Ren, Feiwu Chen, Tian Lu, Comparative study on the methods for predicting the reactive site of nucleophilic reaction, Sci. China Chem. (2015) [url:http://link.springer.com/article/10.1007/s11426-015-5494-7]

833 Juan Zhao, Jianping Wang, Understanding the Amide-II Vibrations in #-Peptides, J. Phys. Chem. B (2015) [url:http://pubs.acs.org/doi/10.1021/acs.jpcb.5b08070]

834 Rahul Shukla, Deepak Chopra, Exploring the Role of Substitution on the Formation of Se…O/N Noncovalent Bonds, J. Phys. Chem. B (2015) [url:http://pubs.acs.org/doi/10.1021/acs.jpcb.5b08684]

835 Xin Li, Wenlong Li, Hans Ågren, He Tian, Weihong Zhu, Theoretical insight into the enhanced hindrance, thermal stability and optical properties of diarylethene with a benzobis(thiadiazole) bridge and benzothiophene rings, Dyes Pigments (2015) [url:http://www.sciencedirect.com/science/article/pii/S0143720815004246]

836 Mehdi D. Esrafili, Nasibeh Saeidi, Mohammad Solimannejad, Tuning of chalcogen bonds by cation–π interactions: cooperative and diminutive effects, J. Mol. Model., 21, 300 (2015) [url:http://link.springer.com/article/10.1007/s00894-015-2850-7]

837 Baoguo Wang, Fude Ren, Wenjing Shi, A theoretical investigation into the strength of N–NO2 bonds, ring strain and electrostatic potential upon formation of intermolecular H-bonds between HF and the nitro group in nitrogen heterocyclic rings C n H2n N–NO2 (n = 2–5), RDX and HMX, J. Mol. Model., 21, 302 (2015) [url:http://link.springer.com/article/10.1007/s00894-015-2842-7]

838 A. Ebrahimi, H. Razmazma, H. Samareh Delarami, The Nature of Halogen Bonds in [N∙∙∙X∙∙∙N]+ Complexes: A Theoretical Study, Phys. Chem. Res., 4, 1-15 (2016) [url:http://www.physchemres.org/article_11619_1990.html]

839 Cai Yang, Song Hao Jia, Mao Fen Ma, et al., A density functional study of small sized silver-doped silicon clusters: Ag2Sin (n = 1–13), Eur. Phys. J. D, 69, 248 (2015) [url:http://link.springer.com/article/10.1140/epjd/e2015-60404-1]

840 A. Li-Ta, Zhang Yu, Bai Jian-Ping, et al., Theoretical Study of Geometries, Stabilities, and Electronic Properties of Cationic (FeS)n+ (n = 1–5) Clusters, Zeitschrift für Naturforschung A (2015) [url:http://www.degruyter.com/view/j/zna.ahead-of-print/zna-2015-0376/zna-2015-0376.xml]

841 Yuyu Liu, Lei Yang, Xiaofei Zhang, et al., Theoretical Study of σ-π Conjugated Semiconductors Based on cis- and trans-Cyclopropane Derivatives, General Chemistry (2015) [url:http://www.genchemistry.org/EN/abstract/abstract147463.shtml]

842 Jing Yang, Xingzhu Wang, Wai-Leung Yim, Qing Wang, Computational Study on the Intramolecular Charge Separation of D-A-π-A Organic Sensitizers with Different Linker Groups, J. Phys. Chem. C (2015) [url:http://pubs.acs.org/doi/10.1021/acs.jpcc.5b09117]

843 Jiu-Yu Zhan, Ji-Long Zhang, Yan Wang, et al., Exploring the Interaction between Human Focal Adhesion Kinase and Inhibitors: A Molecular Dynamic Simulation and Free Energy Calculations, J. Biomol. Struct. Dyn. (2015) [url:http://www.tandfonline.com/doi/abs/10.1080/07391102.2015.1115780]

844 Bisheng Tan, Ming Huang, Xinping Long, et al., Computational assessment of several hydrogen-free high energy compounds, J. Mol. Graph. Model. (2015) [url:http://www.sciencedirect.com/science/article/pii/S1093326315300796]

845 Xiao Huang, Li Yang, Jonas Bergquist, et al., Synthesis and Redox Properties of Thiophene-Terephthalate Building Blocks for Low Potential Conducting Redox Polymers, J. Phys. Chem. C (2015) [url:http://pubs.acs.org/doi/pdfplus/10.1021/acs.jpcc.5b08518]

846 Meng Xiao, Tian Lu, Generalized Charge Decomposition Analysis (GCDA) Method, J. Adv. Phys. Chem., 4, 111-124 (2015) [url:http://www.hanspub.org/journal/PaperInformation.aspx?paperID=16370]

847 KANG Li-Ju, CHEN Jin, TENG Teng, et al., Synthesis, Crystal Structure and Photoluminescence of a Cuprous Dimer with Tetrakis(pyrazol-i-yl)borate Linker, Chin. J. Struct. Chem., 34, 1761 (2015) [url:http://manu30.magtech.com.cn/jghx/CN/abstract/abstract1367.shtml]

848 Pabitra Narayan Samanta, Kalyan Kumar Das, Prediction of binding modes and affinities of 4-substituted-2,3,5,6-tetrafluorobenzenesulfonamide inhibitors to the carbonic anhydrase receptor by docking and ONIOM calculations, J. Mol. Graph. Model. (2015) [url:http://www.sciencedirect.com/science/article/pii/S1093326315300851]

849 Pratim K. Chattaraj, Sudip Pan, Ranajit Saha, Subhajit Mandal, σ-Aromatic Cyclic M3+ (M = Cu, Ag, Au) Clusters and their Complexation with Dimethyl imidazol-2-ylidene, Pyridine, Isoxazole, Furan, Noble Gas and Carbon Monoxide, Phys. Chem. Chem. Phys. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/cp/c5cp06282a]

850 Renzhong Li, Gao-Lei Hou, Chengwen Liu, et al., Initial Hydration Behavior of Sodium iodide dimer: Photoelectron spectroscopy and ab initio calculations, Phys. Chem. Chem. Phys. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/cp/c5cp05550d]

851 Gregorio García, Mert Atilhan, Santiago Aparicio, In Silico Rational Design of Ionic Liquids for Exfoliation and Dispersion of Boron Nitride Nanosheets, Phys. Chem. Chem. Phys. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/cp/c5cp05376e]

852 Jing-Lin Chen, Zong-Hao Guo, Hua-Guang Yu, et al., Luminescent dinuclear copper(I) complexes bearing 1,4-bis(diphenylphosphino)butane and functionalized 3-(2ʹ-pyridyl)pyrazole mixed ligands, Dalton Trans. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/dt/c5dt03451e]

853 Muriel - Hissler, Wylliam Delaunay, Rozsa Szücs, et al., Synthesis and electronic properties of Polycyclic Aromatic Hydrocarbons doped with Phosphorus and Sulfur, Dalton Trans. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/dt/c5dt04154f]

854 Shengxian Xu, Jinglan Wang, Feng Zhao, et al., Photophysical properties of copper(I) complexes containing pyrazine-fused phenanthroline ligands: a joint experimental and theoretical investigation, J. Mol. Model. (2015) [url:http://link.springer.com/article/10.1007/s00894-015-2857-0]

855 lijah G Schnitzler, Brandi L. M. Zenchyzen, Wolfgang Jaeger, Rotational spectroscopy of the atmospheric photo-oxidation product o-toluic acid and its monohydrate, Phys. Chem. Chem. Phys. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/cp/c5cp06073g]

856 Linjuan Zhang, Jing Su, Shitong Yang, et al., EXAFS and DFT Studies on the Complexation Mechanism of Amidoximate Ligand to Uranyl Carbonate, Ind. Eng. Chem. Res. (2015) [url:http://pubs.acs.org/doi/10.1021/acs.iecr.5b03217]

857 Bin Li, Hui-Min Wen, Jin-Yun Wang, Multistate and Multicolor Photochromism through Selective Cycloreversion in Asymmetric Platinum(II) Complexes with Two Different Dithienylethene–Acetylides, Inorg. Chem. (2015) [url:http://pubs.acs.org/doi/full/10.1021/acs.inorgchem.5b02175]

858 Jianping Wang, Fan Yang, Juan Zhao, Selectively Probing the Structures and Dynamics of Beta-Peptide Aggregates Using the Amide-A Vibrational Marker, J. Phys. Chem. B (2015) [url:http://pubs.acs.org/doi/10.1021/acs.jpcb.5b10249]

859 Sankaranarayana Pillai Sarish, Prinson P. Samuel, Herbert W. Roesky, Multiple Cycloaddition Reactions of Ketones with a β-Diketiminate Al Compound, Chem. Eur. J., 21, 1-8 (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/chem.201503137/full]

860 Peng Li, Wenxia Niu, Tao Gao, Systematic analysis of structural and spectroscopic properties of neptunimine (HN=NpH2) and plutonimine (HN=PuH2), J. Mol. Model. (2015) [url:http://link.springer.com/article/10.1007/s00894-015-2856-1]

861 Jun Ye, Time-Dependent Density Functional Theory Study of Low-lying Absorption and Fluorescence Band Shapes for Phenylene-containing Oligoacenes, J. Phys. Chem. A (2015) [url:http://pubs.acs.org/doi/10.1021/acs.jpca.5b09788]

862 Alejandro Vásquez-Espinal, Juan Torres-Vega, Luis Alvarez-Thon, et al., Boron avoids cycloalkane-like structures in the LinBnH2n series , New J. Chem. (2015) [url:http://pubs.rsc.org/en/content/2015/nj/c5nj02051d]

863 Yang Wang, Bohua Wu, Linjie Zheng, et al., DFT perspective toward [3 + 2] annulation reaction of enals with α-ketoamides through NHC and Brønsted acid cooperative catalysis: mechanism, stereoselectivity, and role of NHC, Org. Chem. Front. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/qo/c5qo00338e]

864 Ehsan Shakerzadeh, A DFT study on the formaldehyde (H2CO and (H2CO)2) monitoring using pristine B12N12 nanocluster, Physica E (2015) [url:http://www.sciencedirect.com/science/article/pii/S1386947715303003]

865 Krishnendu Khamaru and Bishwajit Ganguly, In silico design of adamantane derived organic superbases with an extended hydrogen bond network and their use as molecular containers for the storage of H2 and CO2, RSC Adv., 5, 102247-102255 (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/ra/c5ra19206d]

866 Wen-Yong Wang, Na-Na Ma, Li Wang, et al., Effect of π-conjugate units on the ferrocene-based complexes: Switchable second order nonlinear optics controlled by redox stimuli, Dyes Pigments, 126, 29 (2016) [url:http://www.sciencedirect.com/science/article/pii/S0143720815004362]

867 Василий Николаевич Коротенко, Анна Николаевна Егорова, Владимир Григорьевич Цирельсон, АНАЛИЗ НЕКОВАЛЕНТНЫХ ВНУТРИМОЛЕКУЛЯРНЫХ ВЗАИМОДЕЙСТВИЙ В КРИСТАЛЛЕ СЕРИНА: СОВМЕСТНОЕ ПРИМЕНЕНИЕ КВАНТОВО-ХИМИЧЕСКОГО РАСЧЕТА И РЕНТГЕНОВСКОГО ДИФРАКЦИОННОГО ЭКСПЕРИМЕНТА, ТЕОРЕТИЧЕСКАЯ И ЭКСПЕРИМЕНТАЛЬНАЯ ХИМИЯ, 2015, 46-48 [url:http://acct.muctr.ru/article/issue/160/46/]

868 Prasad V. Bharatam, Minhajul Arfeen, Neha Patel, et al., Design, Synthesis, and Structural Analysis of Divalent NI Compounds and Identification of a New Electron-Donating Ligand, Chem. Eur. J. (2015) [url:onlinelibrary.wiley.com/doi/10.1002/chem.201503618/abstract]

869 Wenjuan Liang, Jianfeng Jia, Jin Lv, Haishun Wu, Density Functional Theory Study of Mo-doped M@(BN)48 (M= Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) clusters, J. Mol. Struct. (2015) [url:http://www.sciencedirect.com/science/article/pii/S0022286015304610]

870 Xiaojing Guo, Xiao-Gen Xiong, Cheng Li, et al., DFT investigations of uranium complexation with amidoxime-, carboxyl- and mixed amidoxime/carboxyl-based host architectures for sequestering uranium from seawater, Inorg. Chim. Acta, 441, 117 (2016) [url:http://www.sciencedirect.com/science/article/pii/S0020169315005678]

871 Yanyan Wang, Donghui Wei, Yang Wang, et al., N-heterocyclic Carbene Catalyzed sp3 β-C-H Activation of Saturated Carbonyl Compounds: Mechanism, Role of NHC, and Origin of Stereoselectivity, ACS Catal. (2015) [url:http://pubs.acs.org/doi/10.1021/acscatal.5b01710]

872 Sen Wang, Yan-Yan Chen, Zhihong Wei, et al., Polymethylbenzene or Alkene Cycle? Theoretical Study on Their Contribution to the Process of Methanol to Olefins over H-ZSM-5 Zeolite, J. Phys. Chem. C (2015) [url:http://pubs.acs.org/doi/10.1021/acs.jpcc.5b10299]

873 Kalyanashis Jana, Bishwajit Ganguly, In Silico Studies with Substituted Adenines to Achieve Remarkable Stability of Mispairs with Thymine Nucleobase, New J. Chem. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/nj/c5nj02311d]

874 Mehdi Zamani, Surface study and sensing activity of nanotubular indium trioxide to NH3, H2S, NO2 and CO environmental pollutants, Appl. Surf. Sci. (2015) [url:http://www.sciencedirect.com/science/article/pii/S0169433215030068]

875 Jinglan Wang, Shengxian Xu, Feng Zhao, et al., Computational and spectroscopic studies of the imidazole-fused phenanthroline derivatives containing phenyl, naphthyl, and anthryl groups, J. Mol. Struct., 1108, 46 (2016) [url:http://www.sciencedirect.com/science/article/pii/S0022286015304877]

876 Qiang Zhao, Cooperative effects between halogen bonds and pnicogen bonds in XBr∙∙∙OFH2P∙∙∙NH3 (X = F, Cl, CN, NC, OH, and NO2) complexes, J. Mol. Model. (2016) [url:http://link.springer.com/article/10.1007/s00894-015-2872-1]

877 Xuepeng Zhang, Xueping Liu, D. L. Philips, Cunyuan Zhao, Hydrolysis Mechanisms of BNPP Mediated by Facial Copper(II) Complexes Bearing Single Alkyl Guanidine Pendants: Cooperation Between the Metal Centers and the Guanidine Pendants, Dalton Trans. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/dt/c5dt03949e]

878 Nana Ma, Shujun Li, Likai Yan, et al., Electronic properties of polyoxometalate derivatives [(C2B9H11) M'M5O18]n- (M' = TiIV, MoVI, WVI; M = MoVI, WVI): Protonation, Electronic Spectra, and Redox Properties, Int. J. Quantum Chem. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/qua.25054/full]

879 Yanli Yuan, Peiyu Chen, Longhua Yang, et al., Quantum chemical insight into the reactivity of 1,3-dipoles on coronene as model for nanographenes, Russ. J. Phys. Chem. A, 90, 173-182 (2016) [url:http://link.springer.com/article/10.1134/S0036024416010337]

880 Elham Tahmasebi, Ehsan Shakerzadeh, Zeinab Biglari, Theoretical assessment of the electro-optical features of the group III nitrides (B12N12, Al12N12 and Ga12N12) and group IV carbides (C24, Si12C12 and Ge12C12) nanoclusters encapsulated with alkali metals (Li, Na and K), Appl. Surf. Sci. (2015) [url:http://www.sciencedirect.com/science/article/pii/S016943321502989X]

881 Chi-Ho Siu, Lawrence Tien Lin Lee, Sze-Chun Yiu, et al., Synthesis and Characterization of Phenothiazine-Based Platinum(II)–Acetylide Photosensitizers for Efficient Dye-Sensitized Solar Cells, Chem. Eur. J. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/chem.201503828/full]

882 I I Vrubel, R G Polozkov, V K Ivanov, Ab-initio modeling of an anion C60- pseudopotential for fullerene-based compounds, Arxiv (2015) [url:http://arxiv.org/pdf/1512.04841.pdf]

883 Lijuan Zhang, Sheng Liu, Min Cheng, Yikui Du, Qihe Zhu, Vibrational Spectra and Theoretical Calculations of cis and trans 3-Fluoro-N-methylaniline in the Neutral (S0) and Cationic (D0) Ground States, J. Phys. Chem. A (2015) [url:http://pubs.acs.org/doi/10.1021/acs.jpca.5b11991]

884 Danil E. Smiles, Guang Wu, Peter Hrobarik, Trevor W. Hayton, Use of 77Se and 125Te NMR Spectroscopy to Probe Covalency of the Actinide-Chalcogen Bonding in [Th(En){N(SiMe3)2}3]- (E = Se, Te; n = 1, 2) and Their Oxo-Uranium(VI) Congeners, J. Am. Chem. Soc. (2015) [url:http://pubs.acs.org/doi/10.1021/jacs.5b07767]

885 Xing Yang, Pan-Pan Zhou, Da-Gang Zhou, et al., Simultaneous interactions of amphoteric halogen in XY (X=Cl, Br and Y=F, Cl, Br) with C and O atoms of CO2 in ring-shaped CO2⋅ X(Y)⋅CO2 complexes, Comp. Theor. Chem. (2015) [url:http://www.sciencedirect.com/science/article/pii/S2210271X15004740]

886 Xi Chen, Fu-Quan Bai, Yongan Tang, Hong-Xing Zhang, How the substituents in corannulene and sumanene derivatives alter their molecular assemblings and charge transport properties?—A theoretical study with a dimer model, J. Comp. Chem. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/jcc.24271/full]

887 Yuhua Ge, Tingting Li, Liangwei Shi, Theoretical investigation of carboranylpyrrole structures and the thermal resistance and conducting properties of carboranylpyrrole polymers, Struct. Chem. (2015) [url:http://link.springer.com/article/10.1007/s11224-015-0725-2]

888 Yaping Tao, Ligang Han, Xiaofeng Li, et al., Molecular structure, spectroscopy (FT-IR, FT-Raman), thermodynamic parameters, molecular electrostatic potential and HOMO-LUMO analysis of 2, 6-Dichlorobenzamide, J. Mol. Struct. (2015) [url:http://www.sciencedirect.com/science/article/pii/S0022286015305196]

889 Xin Liu , Fei Sun, Zhibin Qu, et al., The effect of functional groups on the SO2 adsorption on carbon surface I: A new insight into noncovalent interaction between SO2 molecule and acidic oxygen-contaning groups, Appl. Surf. Sci. (2015) [url:http://www.sciencedirect.com/science/article/pii/S0169433215031244]

890 Rong-Yi Huang, Hao Jiang, Chang-Hai Zhu, Heng Xu, Dicarboxylate ligands–modulated assembly of new luminescent zinc(II) coordination polymers with in situ formed tetrazole ligand: An experimental and theoretical study, RSC Adv. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/ra/c5ra20443g]

891 Francesco Muniz-Miranda, Davide Presti, Maria Cristina Menziani, Alfonso Pedone, Electronic and optical properties of the Au22[1,8-bis(diphenylphosphino) octane]6 nanoclusters disclosed by DFT and TD-DFT calculations, Theor. Chem. Acc., 135 (2016) [url:http://link.springer.com/article/10.1007/s00214-015-1764-x]

892 Hossein Roohi, Layla Maleki, Effects of C1-3-doping on Electronic and Structural Properties of Stone-Wales Defective Boron Nitride Nanotubes as well as their NO Gas Sensitivity, RSC Adv. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/ra/c5ra20920j]

893 Hojat Samareh Delaramia, Ali Ebrahimi, Theoretical investigation of the backbone···π and π···π stacking interactions in substituted-benzene||3-methyl-2′-deoxyadenosine: a perspective to the DNA repair, Mol. Phys. (2015) [url:http://www.tandfonline.com/doi/abs/10.1080/00268976.2015.1118569#.VnzKmvlUlIM]

894 Dong Yuel Kwon, Geon Hyeong Lee, Young Sik Kim, Theoretical Study of Xanthenone and Phenothiazine Derivatives for Blue TADF Emitter, Mol. Cryst. Liq. Cryst., 620, 166 (2016) [url:http://www.tandfonline.com/doi/abs/10.1080/15421406.2015.1095443]

895 Geon Hyeong Lee, Dong Yuel Kwon, Young Sik Kim, High-Efficiency Dicyanobenzene-Based Organic Light-Emitting Diodes Exhibiting Thermally Activated Delayed Fluorescence, Mol. Cryst. Liq. Cryst., 621, 1 (2016) [url:http://www.tandfonline.com/doi/abs/10.1080/15421406.2015.1095450]

896 Subhajit Mandal, Surajit Nandi, Anakuthil Anoop, Pratim K. Chattaraj, Viability of Aromatic All-Pnictogen Anions, Phys. Chem. Chem. Phys. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/cp/c5cp07236k]

897 Xiaorui Liu, Chengzhi Huang, Wei Shen, et al., Theoretical investigations on enhancing the performance of terminally diketopyrrolopyrrole-based small-molecular donors in organic solar cell applications, J. Mol. Model., 22, 15 (2016) [url:http://link.springer.com/article/10.1007/s00894-015-2885-9]

898 Aggelos Avramopoulos, Nikolas Otero, Panaghiotis Karamanis, et al., A Computational Study of the Interaction and Polarization Effects of Complexes Involving Molecular Graphene and C60 or a Nucleobases, J. Phys. Chem. A (2015) [url:http://pubs.acs.org/doi/10.1021/acs.jpca.5b09813]

899 You-Zhao Lan, Meng Gao, Hong-Lan Kang, Enhanced optical nonlinearity based on silicon ring, Mol. Phys. (2015) [url:http://www.tandfonline.com/doi/abs/10.1080/00268976.2015.1123778#.VoPc9vlUlIM]

900 Junjian Miao, Bo Song, Yi Gao, Enhanced Aerogen-π Interaction by Cation-π Force, Chem. Eur. J. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/chem.201504210/full]
901 Sai Sun, Xiaodong Zhuang, Bo Liu, et al., In-Situ Synthesis and Characterization of Poly(aryleneethynylene)-Grafted Reduced Graphene Oxide, Chem. Eur. J. (2015) [url:http://onlinelibrary.wiley.com/doi/10.1002/chem.201504692/pdf]

902 Poppy Di Pietro, Andrew Kerridge, U–Oyl Stretching Vibrations as a Quantitative Measure of the Equatorial Bond Covalency in Uranyl Complexes: A Quantum-Chemical Investigation, Inorg. Chem. (2015) [url:pubs.acs.org/doi/full/10.1021/acs.inorgchem.5b01219]

903 Li Li, Yi Zhang, Zhimin Chang, et al., Theoretical study on fluorescent probes for cyanide based on the indolium functional group, Org. Electron., 30, 1 (2016) [url:http://www.sciencedirect.com/science/article/pii/S156611991530224X]

904 Chao Wang, Yizhong Yuan, Xiaohui Tian, Recognition of halides and Y-shaped oxoanions by carbonylchromium-based urea-like molecules: A theoretical analysis of hydrogen bonding modes, J. Mol. Graph. Model. (2015) [url:http://www.sciencedirect.com/science/article/pii/S1093326315300929]

905 Yao Liu, Zhimei Tian, Longjiu Cheng, Size evolution and ligand effects on the structures and stability of (AuL)n (L = Cl, SH, SCH3, PH2, P(CH3)2, n = 1-13) clusters, RSC Adv. (2015) [url:http://pubs.rsc.org/en/content/articlehtml/2015/ra/c5ra22741k]

906 Qun Liu, Ze-Sheng Li, Shi-Lu Che, Metal-Embedded Graphene as Potential Counter Electrode for Dye-Sensitized Solar Cell, Ind. Eng. Chem. Res. (2015) [url:http://pubs.acs.org/doi/10.1021/acs.iecr.5b03464]

907 Rui-Sheng Zhao, Yi-Jun Guo, Pei Zhao, et al., Warning to Theoretical Structure Elucidation of Endohedral Metallofullerenes, J. Phys. Chem. C (2015) [url:http://pubs.acs.org/doi/10.1021/acs.jpcc.5b09403]

908 Po-Yu Ho, Chi-Ho Siu, Wai-Hong Yu, Molecular engineering of starburst triarylamine donor with selenophene containing π-linker for dye-sensitized solar cells, J. Mater. Chem. C (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/tc/c5tc03308j]

909 Vira Agieienko, Richard Buchner, Urea hydration from dielectric relaxation spectroscopy: old findings confirmed, new insights gained, Phys. Chem. Chem. Phys. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/cp/c5cp07604h]

910 Junnian Wei, Yongliang Zhang, Yue Chi, et al., Aromatic Dicupra[10]annulenes, J. Am. Chem. Soc. (2016) [url:http://pubs.acs.org/doi/10.1021/jacs.5b11317]

911 Yue-Hong Yin, Hong-Shan Chen, The Electric Field Effect on the Hydrogen Storage Properties of (MgO)9, Comput. Theor. Chem. (2016) [url:http://www.sciencedirect.com/science/article/pii/S2210271X15004752]

912 Guo-Jun Kang, Xue-Feng Ren, Qiong-Qiong He, Theoretical Study on Effect of Thiophene Substitution on the Structure and Phosphorescence Quantum Yields of Red-Emitting Iridium(Ш) Emitters in OLEDs, J. Photoch. Photobio. A (2016) [url:http://www.sciencedirect.com/science/article/pii/S1010603015301222]

913 Yue-Hong Wang, Xiao-Yan Li, Yan-Li Zeng, et al., Topological Analyses of Electron Density on π-hole Pnicogen Bonds in Complexes PO2X…PX3/ PH2X (X = F, Cl, Br, CH3, NH2), Acta Phys. Chim. Sin. (2016) [url:http://www.whxb.pku.edu.cn/CN/abstract/abstract29348.shtml]

914 Christine Cézard, Benjamin Bouvier, Alexandra Dassonville-Klimpt, Pascal Sonnet, The origin of the stereoselective alkylation of 3-substituted-2-oxopiperazines: A computational investigation, Comp. Theor. Chem. (2016) [url:http://www.sciencedirect.com/science/article/pii/S2210271X15004867]

915 Jia Cao, Qi Li, Zhi Xiang Wang, et al., Computational Studies on the Mo-Doped Gold Nanoclusters Au n Mo(n = 1–10): Structures, Stabilities and Magnetic Properties, J. Clust. Sci. (2016) [url:http://link.springer.com/article/10.1007/s10876-015-0961-z]

916 Sha Gao, Wenbo Lan, Yingwu Lin, et al., Molecular Recognition of Uranyl-Salophen for α,β-Unsaturated Carbonyl Compound and Chiral Guest, Acta Phys. Chim. Sin. (2016) [url:http://www.whxb.pku.edu.cn/EN/10.3866/PKU.WHXB201512302]

917 Xue-Feng Ren, Guo-Jun Kang, Qiong-Qiong He, et al., A theoretical analysis of the effects of electron-withdrawing substitutions on electronic structures and phosphorescent efficiency of a series of Ir(III) complexes with 2-phenylpyridine ligands, Theor. Chem. Acc., 135, 24 (2016) [url:http://link.springer.com/article/10.1007/s00214-015-1773-9]

918 Yan Ma, Jiao Chen, Shuai Jiang, et al., Characterization of the Nucleation Precursor (H2SO4-(CH3)2NH) Complex Intra-cluster Interactions and Atmospheric Relevance, RSC Adv. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/ra/c5ra22887e]

919 Gang Sun, Xi-Xin Duan, Chun-Guang Liu, The effect of Li doping on the nonlinear optical properties of [2.2]paracyclophane, J. Mol. Model., 22, 21 (2016) [url:http://link.springer.com/article/10.1007/s00894-015-2879-7]

920 Qun Zeng, Yanyang Qu, Jinshan Li, Hui Huang, Theoretical studies on the derivatives of tris([1,2,4]triazolo)[4,3-a:4′,3′-c:4′′,3′′-e][1,3,5]triazine as high energetic compounds, RSC Adv., 6, 5419 (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/ra/c5ra22524h]

921 Zezhang Chen, Lijuan Jiang, Heng Ma, Calculation on frequency and temperature properties of birefringence of nematic liquid crystal 5CB in terahertz band, Chem. Phys. Lett. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0009261416000130]

922 Zhe Tang, Yi Wang, Xiaolei Cui, et al., Theoretical study of the effect of ligand topology on Fe(IV)O and Ru(IV)O complex reactivities, Inorg. Chim. Acta (2016) [url:http://www.sciencedirect.com/science/article/pii/S0020169316000050]

923 Guimin Wang, Zhaoqiang Chen, Zhijian Xu, et al., Stability and Characteristic of the Halogen Bonding Interaction in Anion-Anion Complex: A Computational Chemistry Study, J. Phys. Chem. B (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpcb.5b08139]

924 Margarita G. Ilyina, Eduard M. Khamitov, Sergey P. Ivanov, et al., Anions of uracils: N1 or N3? That is the question, Comp. Theor. Chem. (2016) [url:http://www.sciencedirect.com/science/article/pii/S2210271X16000025]

925 Wei-Ming Sun, Di Wu, Xiang-Hui Li, et al., Quasi-chalcogen Characteristics of Al12Be: A New Member of Three-dimensional Periodic Table, J. Phys. Chem. C (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpcc.5b11917]

926 C. Morera-Boado, J.A. Reyes-Retana, M. Avila, et al., First principle calculations on the adsorption of molecular H2 in the largest pore of Co[Fe(CN)5NO] and Ni[Fe(CN)5NO] metal nitroprussides. Effect of the charged cavities on the adsorption and H2-host interactions, Comp. Mater. Sci., 114, 102 (2016) [url:http://www.sciencedirect.com/science/article/pii/S0927025615007958]

927 Andrey Yu. Rogachev, Jingbai Li, Aromatic Stabilization of Functionalized Corannulene Cations, Phys. Chem. Chem. Phys. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/cp/c5cp07002c]

928 Like Ren, Hua-Qing Yang, Changwei Hu, Theoretical Study on the Catalytic Oxidation Mechanism of 5-Hydroxymethylfurfural to 2, 5-Diformylfuran by PMo-Containing Keggin Heteropolyacid, Catal. Sci. Technol. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/cy/c5cy01895a]

929 Prabaharan A, Xavier JR, Spectroscopic Aspects, Structural Elucidation, Vibrational and Electronic Investigations of 2-Methoxy-1,3-Dioxolane: An Interpretation Based on DFT and QTAIM Approach, Theor. Comp. Sci., 2, 1000138 (2015) [url:http://www.omicsonline.org/open-access/spectroscopic-aspects-structural-elucidation-vibrational-and-electronicinvestigations-of-2methoxy13dioxolane-an-interpretation-bas-jtco-1000138.php?aid=65111]

930 Mehdi D. Esrafili, Fariba Mohammadian-Sabet, Homonuclear chalcogen–chalcogen bond interactions in complexes pairing YO3 and YHX molecules (Y = S, Se; X = H, Cl, Br, CCH, NC, OH, OCH3): Influence of substitution and cooperativity, Int. J. Quant. Chem. (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/qua.25076/full]

931 Zheng-qiang Dai, Jun-bo Liu, Shan-shan Tang, et al., Theoretical design and selectivity researches on the enrofloxacin imprinted polymer, Struct. Chem. (2016) [url:http://link.springer.com/article/10.1007/s11224-015-0735-0]

932 Fangfang Zhou, Ruirui Liu, Jia Tang, Ping Li, et al., On the properties of Se ⋯N interaction: the analysis of substituent effects by energy decomposition and orbital interaction, J. Mol. Model. (2016) [url:http://link.springer.com/article/10.1007/s00894-015-2901-0]

933 Mehdi D. Esrafili, Fariba Mohammadian-Sabet, Theoretical insights into nature of π-hole interactions between triel centers (B and Al) and radical methyl as a potential electron donor: Do single-electron triel bonds exist? Struct. Chem. (2016) [url:http://link.springer.com/article/10.1007/s11224-015-0739-9]

934 FU Yunfei, ZHENG Guang, XIONG Sijing, Electron Structure and Optical Performance of Fluorine-doped Polyimide Monomer, J. Jianghan Univ. (Nat. Sci. Ed.), 43, 518 (2015) [DOI: 10.16389/j.cnki.cn42-1737/n.2015.06.007]

935 Gunter Hermann, Vincent Pohl, Jean Christophe Tremblay, et al., ORBKIT - A Modular Python Toolbox for Cross-Platform Post-Processing of Quantum Chemical Wavefunction Data, Arxiv (201) [url:http://arxiv.org/pdf/1601.03069.pdf]

936 Jie Hou, Qun Zhang, Yufei Wu, et al., Interfacial Charge Transfer in a Functionalized Polyoxotitanate Cluster, Inorg. Chim. Acta (2016) [url:http://www.sciencedirect.com/science/article/pii/S0020169316000281]

937 Maral P.S. Mousavi, Benjamin E. Wilson, Sadra Kashefolgheta, et al., Ionic Liquids as Electrolytes for Electrochemical Double-Layer Capacitors: Structures that Optimize Specific Energy, ACS Appl. Mater. Interfaces (2016) [url:http://pubs.acs.org/doi/10.1021/acsami.5b11353]

938 Alan R. Cabrera, Ivan A. Gonzalez, Diego Cortés-Arriagada, et al., Synthesis of new phosphorescent imidoyl-indazol and phosphine mixed ligand Cu(I) complexes – structural characterization and photophysical properties, RSC Adv., 6, 5141-5153 (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/ra/c5ra20450j]

939 Rahim Ghadari, A study on the interactions of amino acids with nitrogen doped graphene; docking, MD simulation, and QM/MM studies, Phys. Chem. Chem. Phys. (2016)[url:http://pubs.rsc.org/en/content/articlehtml/2016/cp/c5cp06734k]

940 Kirill I. Kulish, Alexander S. Novikov, Peter M. Tolstoy, et al., Solid state and dynamic solution structures of O-carbamidine amidoximes gives further insight into the mechanism of zinc(II)-mediated generation of 1,2,4-oxadiazoles, J. Mol. Struct. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0022286016300382]

941 MEI Zheng, LI Xiao-Hong, CUI Hong-Ling, et al., Theoretical Studies on the Structure and Detonation Properties of a Furazanbased Energetic Macrocycle Compound, Chinese J. Struct. Chem., 35, 16 (2016) [url:http://manu30.magtech.com.cn/jghx/CN/abstract/abstract1415.shtml]

942 Ti-Long Yang, Shao-Fei Ni, Pan Zhang, Li Dang, Ligand Effect on the Reactivity Difference of Mo Tris(dithiolene) Complexes towards Ethylene: A Computational Study, J. Organomet. Chem. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0022328X16300171]

943 Stamatis S. Passadis, Constantinos Tsiafoulis, Chryssoula Drouza, et al., Synthesis, Bonding, and Reactivity of Vanadium(IV) Oxido–Fluorido Compounds with Neutral Chelate Ligands of the General Formula cis-[VIV(═O)(F)(LN–N)2]+, Inorg. Chem. (2016) [url:http://pubs.acs.org/doi/full/10.1021/acs.inorgchem.5b02895]

944 Kjell Jorner, Ferran Feixas, Rabia Ayub, et al., Analysis of a Compound Class with Triplet States Stabilized by Potentially Baird Aromatic [10]Annulenyl Dicationic Rings, Chem. Eur. J. (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/chem.201504924/full]

945 Xiaodong Xing, Andreas Hermann, Xiaoyu Kuang, et al., Insights into the geometries, electronic and magnetic properties of neutral and charged palladium clusters, Sci. rep. (2016) [url:http://www.nature.com/articles/srep19656]

946 Guohua Zhang, Yun Chen, Weiyu Xie, et al., Density functional theory study on the possibility of Si-, Ge-, and Sn-doped carbon nanotubes as efficient support materials for platinum, Int. J. Quantum Chem. (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/qua.25074/abstract]

947 Gregorio García, Mert Atilhan, Santiago Aparicio, Flavonol–carbon nanostructure hybrid systems: a DFT study on the interaction mechanism and UV/Vis features, Phys. Chem. Chem. Phys. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/cp/c5cp07629c]

948 Qisheng Zhang, Bo Li, Shuping Huang, et al., Efficient blue organic light-emitting diodes employing thermally activated delayed fluorescence, NATURE PHOTONICS, 8, 326 (2014) [url:http://www.nature.com/nphoton/journal/v8/n4/full/nphoton.2014.12.html] (Multiwfn was used in supplemental data)

949 Liudmyla K. Sviatenko, Leonid Gorb, Manoj K. Shukla, et al., Adsorption of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) on a soil organic matter. A DFT M05 computational study, Chemosphere, 148, 294 (2016) [url:http://www.sciencedirect.com/science/article/pii/S004565351630011X]

950 He Chen, Wen-Yong Wang, Li Wang, et al., Ion–π interaction in impacting the Nonlinear Optical Properties of ion-buckybowl complexes, J. Mol. Graph. Model. (2016) [url:http://www.sciencedirect.com/science/article/pii/S1093326316300080]

951 Jing Chen, Hanyu Zhang, Xianhu Liu, et al., Charge-Transfer Interactions between TCNQ and Silver Clusters Ag20 and Ag13, Phys. Chem. Chem. Phys. (2016) http://pubs.rsc.org/en/content/articlelanding/2016/cp/c5cp06892d

952 D. A. Kislitsyn, B. N. Taber, C. F. Gervasi, et al., Oligothiophene wires: impact of torsional conformation on the electronic structure, Phys. Chem. Chem. Phys. (2016) http://pubs.rsc.org/en/content/articlelanding/2016/cp/c5cp07092a

953 Yongxing Tang, Haixiang Gao, Lauren A. Mitchell, et al., Syntheses and Promising Properties of Dense Energetic 5,5′-Dinitramino-3,3′-azo-1,2,4-oxadiazole and Its Salts, Angew. Chem. (2016) http://onlinelibrary.wiley.com/doi/10.1002/ange.201600068/full

954 Yan-Zhi Liu, Kun Yuan, Zhao Yuan, et al., Fluorine Substitution Effects of Halide Anion Receptors Based on Combination of Distinct Hydrogen Bond and Anion-π Noncovalent Interactions: A Theoretical Investigation, RSC Adv. (2016) http://pubs.rsc.org/en/content/articlelanding/2016/ra/c5ra26068j

955 Mehdi D. Esrafili, Fariba Mohammadian-Sabet, Cooperativity of tetrel bonds tuned by substituent effects, Mol. Phys. (2016) http://www.tandfonline.com/doi/abs/10.1080/00268976.2016.1139207

956 Priyanka Singh, Eno E. Ebenso, Lukman O. Olasunkanmi, et al., Electrochemical, Theoretical and Surface Morphological studies of Corrosion Inhibition Effect of Green Naphthyridine Derivatives on Mild Steel in Hydrochloric Acid, J. Phys. Chem. C (2016) http://pubs.acs.org/doi/10.1021/acs.jpcc.5b11901

957 Tingwei Zhou, Guanqi Wang, Hong Cui, et al., A novel dehydrogenation style of NH3BH3 by catalyst of transition metal clusters, Int. J. Hydrogen Energ. (2016) http://www.sciencedirect.com/science/article/pii/S0360319915309484

958 Huaiyu Zhang, Xiaoyu Jiang, Wei Wu, Yirong Mo, Electron Conjugation versus π-π Repulsion in Substituted Benzenes: Why the Carbon-Nitrogen Bond in Nitrobenzene Is Longer than in Aniline? Phys. Chem. Chem. Phys. (2016) http://pubs.rsc.org/is/content/articlelanding/2016/cp/c6cp00471g

959 Alejandro Valdez-Calderón, Simplicio González-Montiel, Diego Martínez-Otero, et al., Synthesis, structural study and biological activity of new derivatives of chrysin containing a 2-mercaptopyridyl or 5-(trifluoromethyl)-2-mercaptopyridyl fragments, J. Mol. Struct. (2016) http://www.sciencedirect.com/science/article/pii/S0022286016300552

960 Liang-Jin Xu, Xu Zhang, Jin-Yun Wang, Zhong-Ning Chen,
High-efficiency solution-processed OLEDs based on cationic Ag6Cu heteroheptanuclear cluster complexes with aromatic acetylides, J. Mater. Chem. C (2016) http://pubs.rsc.org/en/content/articlelanding/2016/tc/c5tc03886c

961 Rajendra Acharya, Seda Cekli, Charles J. ZemanIV, et al., Effect of Selenium Substitution on Intersystem Crossing in π-Conjugated Donor–Acceptor–Donor Chromophores: The LUMO Matters the Most, J. Phys. Chem. Lett. (2016) http://pubs.acs.org/doi/abs/10.1021/acs.jpclett.5b02902?journalCode=jpclcd

962 Mumtaj Ahamed Quraishi, Chandrabhan Verma, Eno Ebenso, et al., 5-arylpyrimido-4,5-b quinoline-diones as new and sustainable corrosion inhibitors for mild steel in 1 M HCl: a combined experimental and theoretical approach, RSC Adv. (2016) http://pubs.rsc.org/en/content/articlelanding/2016/ra/c5ra27417f

963 Snehal V. Ingle, Kaustubh A. Joshi, Electron density topography based model to explore N-methyl-D-aspartate receptor channel blockers, Chem. Phys. Lett. (2016) http://www.sciencedirect.com/science/article/pii/S0009261416300021

964 Shuxian Wei, Ke Li, Xiaoqing Lu, et al., Theoretical insight into electronic structure and optoelectronic properties of heteroleptic Cu(I)-based complexes for dye-sensitized solar cells, Mater. Chem. Phys. (2016) http://www.sciencedirect.com/science/article/pii/S0254058416300499

965 Haiyan Yuan, Yiying Zheng, Jingping Zhang, Understanding the Mechanism of the Lewis Acid promoted 3+2 cycloadditon of propargylic alcohol and alpha-Oxo Ketene Dithioacetals, J. Organ. Chem. (2016) http://pubs.acs.org/doi/abs/10.1021/acs.joc.5b02826?journalCode=joceah

966 Mehdi D. Esrafili, Soheila Asadollahi, Cationic P⋯N interaction in XH3P+⋯NCY complexes (X = H, F, CN, NH2, OH; Y = H, Li, F, Cl) and its cooperativity with hydrogen/lithium/halogen bond, J. Mol. Graph. Model. (2016) http://www.sciencedirect.com/science/article/pii/S1093326316300110

967 Jia Wang, Wanrun Jiang, Bo Wang, et al., Chirality dependent spin polarization of carbon nanotubes, New J. Phys., 18, 023029 (2016) http://iopscience.iop.org/article/10.1088/1367-2630/18/2/023029/meta

968 Tuuva Kastinen, Mika Niskanen, Chad Risko, et al., Intrinsic Properties of Two Benzodithiophene-Based Donor-Acceptor Copolymers Used in Organic Solar Cells: a Quantum-Chemical Approach, J. Phys. Chem. A (2016) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b08465?journalCode=jpcafh

969 C. Morera-Boado, J.A. Reyes-Retana, M. Avilac, H. Mikosch, First principle calculations of the adsorption of molecular H2 in CuFe(CN)5NO metal nitroprussides. An insight into H2–host interactions, Comput. Mater. Sci., 117, 54 (2016) http://www.sciencedirect.com/science/article/pii/S0927025616000409

970 Cheng-Gang Li, Hai-Jie Sun, Bao-Zeng Ren, et al., Systematic theoretical investigation of structure and electronic properties of pure copper and lithium doped copper clusters, Mol. Phys. (2016) http://www.tandfonline.com/doi/abs/10.1080/00268976.2016.1143125

971 Lixun Liu, Lingpeng Meng, Xueying Zhang, Yanli Zeng, Comparison of the directionality of the halogen, hydrogen, and lithium bonds between HOOOH and XF (X = Cl, Br, H, Li), J. Mol. Model. (2016) http://link.springer.com/article/10.1007/s00894-016-2919-y

972 Dariusz W. Szczepanik, Communication: A new perspective on quantifying electron localization and delocalization in molecular systems, Comp. Theor. Chem. (2016) http://www.sciencedirect.com/science/article/pii/S2210271X16300160

973 Cheng-Gang Li, Yu-Quan Yuan, Yan-Fei Hu, et al., Density functional theory study of the structures and electronic properties of copper and sulfur doped copper clusters, Comp. Theor. Chem. (2016) http://www.sciencedirect.com/science/article/pii/S2210271X16300020

974 Exequiel E. Barrera Guisasola, Lucas J. Gutiérrez, Rodrigo E. Salcedo, et al., Conformational transition of Aβ42 inhibited by a mimetic peptide. A molecular modeling study using QM/MM calculations and QTAIM analysis, Comp. Theor. Chem. (2016) http://www.sciencedirect.com/science/article/pii/S2210271X16300159

975 Luis R. Domingo, Mar Ríos-Gutiérrez, Patricia Pérez, Eduardo Chamorro, Understanding the 2n+2n reaction mechanism between a carbenoid intermediate and CO2, Mol. Phys. (2016) http://www.tandfonline.com/doi/abs/10.1080/00268976.2016.1142127

976 Jinyang Xi, Xin Xu, Understanding the Anion-π Interactions with Tetraoxacalix2arene2triazin, Phys. Chem. Chem. Phys. (2016) http://pubs.rsc.org/en/content/articlelanding/2016/cp/c5cp08065g

977 Wenhai Chu, Tengfei Chu, Tom Bond, et al., Impact of persulfate and ultraviolet light activated persulfate pre-oxidation on the formation of trihalomethanes, haloacetonitriles and halonitromethanes from the chlor(am)ination of three antibiotic chloramphenicols, Water Res., 93, 48 (2016) http://www.sciencedirect.com/science/article/pii/S0043135416300732

978 Wei-Hua Jiao, Guo-Hua Shi, Ting-Ting Xu, et al., Dysiherbols A–C and Dysideanone E, Cytotoxic and NF-κB Inhibitory Tetracyclic Meroterpenes from a Dysidea sp. Marine Sponge, J. Nat. Prod. (2016) http://pubs.acs.org/doi/abs/10.1021/acs.jnatprod.5b01079?journalCode=jnprdf

979 Nicole J. Rijs, Patricio Gonzalez-Navarrete, Maria Schlangen, Helmut Schwarz, Penetrating the Elusive Mechanism of Copper Mediated Fluoromethylation in the Presence of Oxygen via the Gas-Phase Reactivity of Well-Defined LCuO+ Complexes with Fluoromethanes (CH(4-n)Fn, n =1 – 3), J. Am. Chem. Soc. (2016) http://pubs.acs.org/doi/abs/10.1021/jacs.5b12972?journalCode=jacsat

980 Diego Cortés-Arriagad, Alejandro Toro-Labbé, Insights into the use of Au19Cu and Au19Pd clusters for adsorption of trivalent arsenic, Theor. Chem. Acc. (2016) http://link.springer.com/article/10.1007/s00214-016-1825-9

981 Mona Kohantorabi, Mostafa Fakhraee, Hadi Salari, Mohammad Reza Gholami, Probing solvent–solvent and solute–solvent interactions in surfactant binary mixtures: solvatochromic parameters, preferential solvation, and quantum theory of atoms in molecules analysis, RSC Adv. (2016) http://pubs.rsc.org/en/content/articlelanding/2016/ra/c5ra23942g#!divAbstract

982 Qifeng Bai, Xiaojun Yao, Investigation of allosteric modulation mechanism of metabotropic glutamate receptor 1 by molecular dynamics simulations, free energy and weak interaction analysis, Sci. Rep. (2016) http://www.nature.com/articles/srep21763

983 Ya-ping Zhou, Mei-yan Wang, Sheng Fang, et al., DFT studies on the mechanism of palladium catalyzed arylthiolation of unactive arene to diaryl sulfide, RSC Adv. (2016) http://pubs.rsc.org/en/content/articlelanding/2016/ra/c5ra27324b

984 Peng Gong, Leijiao Li, Jingbo Sun, et al., Synthesis of π-Extended N-Fused Heteroacenes via Regioselective Cadogan Reaction, Tetrahedron. Lett. (2016) http://www.sciencedirect.com/science/article/pii/S0040403916301769

985 A. N. Isaev, Hydrogen bonded С–H···Y (Y = O, S, Hal) molecular complexes: A natural bond orbital analysis, Russ. J. Phys. Chem. A, 90, 601 (2016) http://link.springer.com/article/10.1134/S0036024416030183

986 Linjie Zheng, Mingsheng Tang, Yang Wang, et al., A DFT study on the PBu3-catalyzed intramolecular cyclizations of N-allylic substituted α-amino nitriles for the formation of functionalized pyrrolidines: mechanisms, selectivities, and role of catalyst, Org. Biomol. Chem. (2016) http://pubs.rsc.org/en/content/articlelanding/2016/ob/c6ob00150e

987 Exequiel E. Barrera Guisasola, Lucas J. Gutierrez, Sebastián A. Andujar, et al., Pentameric models as alternative molecular targets for the design of new antiaggregant agents, Curr. Protein Pept. Sci., 17, 156 (2016) http://www.ingentaconnect.com/content/ben/cpps/2016/00000017/00000002/art00010

988 Zhiqiang Wang, Caijun Zheng, Weizhou Wang, et al., Synthesis, Structure, and Photophysical Properties of Two Four-Coordinate CuI–NHC Complexes with Efficient Delayed Fluorescence, Inorg. Chem. (2016) http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.5b02546?journalCode=inocaj

989 Ming-Guo Peng, Hua-Jie Li, Er-Deng Du, OH-initiated oxidation mechanism and kinetics of organic sunscreen benzophenone-3: A theoretical study, Chem. Pap. (2016) http://www.degruyter.com/view/j/chempap.ahead-of-print/chempap-2016-0003/chempap-2016-0003.xml

990 Wei-Jie Chi, Quan-Song Li, Ze-Sheng Li, Exploring electrochemical properties of hole transport materials with spiro-core for efficient perovskite solar cells from the first-principles, Nanoscale (2016) http://pubs.rsc.org/en/content/articlelanding/2016/nr/c6nr00235h

991 Tian Shi, Ping Wang, GPView: a program for wave function analysis and visualization, Arxiv (2016), http://120.52.73.77/arxiv.org/pdf/1602.07302.pdf

992 Rongfeng Zhong, Shengxian Xu, Jinglan Wang, et al., Experimental and theoretical investigation on spectroscopic properties of the imidazole-fused phenanthroline and its derivatives, Spectrochim. Acta A (2016) http://www.sciencedirect.com/science/article/pii/S1386142516300749

993 Nihal Kuş, Theoretical and Infrared Investigation of 2-Acetylpyridine Isolated in Solid Nitrogen and in Neat Condensed Phases, J. Mol. Struct. (2016) http://www.sciencedirect.com/science/article/pii/S0022286016301703

994 A. N. Petelski, Darío J. R. Duarte, S. C. Pamies, N. M. Peruchena, G. L. Sosa, Intermolecular perturbation in the self-assembly of melamine, Theor. Chem. Acta (2016) http://link.springer.com/article/10.1007/s00214-015-1795-3

995 Pei Zhao, Meng-Yang Li, Yi-Jun Guo, et al., Single Step Stone–Wales Transformation Linking Two Thermodynamically Stable Sc2O@C78 Isomers, Inorg. Chem. (2016) http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.5b02591?journalCode=inocaj

996 Jamie Haner, Kazuhiko Matsumoto, Helene Mercier, et al., Nature of the XeVI−N Bonds in F6XeNCCH3 and F6Xe(NCCH3)2 and the Stereochemical Activity of Their Xenon Valence Electron Lone Pairs, Chem. Eur. J. (2016) http://onlinelibrary.wiley.com/doi/10.1002/chem.201504904/full

997 Evelin Gutiérrez, José A. Rodríguez, Julián Cruz-Borbolla, et al., Development of a predictive model for corrosion inhibition of carbon steel by imidazole and benzimidazole derivatives, Corros. Sci. (2016) http://www.sciencedirect.com/science/article/pii/S0010938X16300798

998 Weiming Sun, Xianghui Li, Ying Li, et al., Can Fluorinated Molecular Cages Be Utilized as Building Blocks of Hyperhalogens? ChemPhysChem (2016) http://onlinelibrary.wiley.com/doi/10.1002/cphc.201600052/full

999 Lvyong Zhang, Wei Shen, Rongxing He, et al., Fine structural tuning of diketopyrrolopyrrole-cored donor materials for small molecule-fullerene organic solar cells: A theoretical study, Org. Electron., 32, 134 (2016) http://www.sciencedirect.com/science/article/pii/S1566119916300234

1000 Jiguang Du, Gang Jiang, A DFT Insight on LnPu+ (L = C4H4, C5H5, C6H6; n = 1–3) Complexes: Nature of Interactions and Electronic Spectroscopy, Eur. J. Inorg. Chem. (2016) http://onlinelibrary.wiley.com/doi/10.1002/ejic.201501412/full

1001 Jingxing Jiang, Yan Liu, Cheng Hou, et al., Rationalization of the Selectivity between 1,3- and 1,2-Migration: DFT study on Gold(I)-Catalyzed Propargylic Ester Rearrangement, Org. Biomol. Chem. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/ob/c6ob00215c]

1002 Wan-Lu Li, Cong-Qiao Xu, Shu-Xian Hu, Jun Li, Theoretical Studies on the Bonding and Electron Structures of [Au3Sb6]3- Complex and Its Oligomers, Dalton Trans. (2016) [url:http://pubs.rsc.org/en/Content/ArticleLanding/2016/DT/C6DT00602G]

1003 Lei Gao, Yanli Zeng, Xueying Zhang, Lingpeng Meng, Comparative studies on group III σ-hole and π-hole interactions, J. Comp. Chem. (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/jcc.24347/abstract]

1004 Lvyong Zhang, Wei Shen, Rongxing He, et al., d, Mater. Chem. Phys. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0254058416300621]

1005 Guiping Tan, Peng Liu, Hao Wu, et al., New iridium(III) cyclometalates with extended absorption features for bulk heterojunction solar cells, J. Organomet. Chem. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0022328X16300778]

1006 Alvaro Posada-Amarillas, Rafael Pacheco-Contreras, Sharity Morales-Meza, et al., Computational studies of stable hexanuclear CulAgmAun (l + m + n = 6; l, m, n > 0) clusters, Int. J. Quantum Chem. (2016) [url:http://onlinelibrary.wiley.com/wol1/doi/10.1002/qua.25119/abstract]

1007 Sourabh S. Nair, S. Prakash, D. Vignesh, et al., Structure, stability and reactivity of neutral and charged monomeric chromium oxide clusters, Comp. Theor. Chem., 1082, 58 (2016) [url:http://www.sciencedirect.com/science/article/pii/S2210271X16300561]

1008 Robert Sedlak, Olga A. Stasyuk, Celia Fonseca Guerra, et al., A new insight into the nature of bonding in the dimers of Lappert’s stannylene and its Ge analogs. A quantum mechanical study, J. Chem. Theory Comput. (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jctc.6b00065]

1009 Matias Israel Sancho, Sebastián Antonio Andujar, Rodolfo Daniel Porasso, Ricardo Daniel Enriz, Theoretical and Experimental Study of Inclusion Complexes of β-Cyclodextrins with Chalcone and 2’,4’-Dihydroxychalcone, J. Phys. Chem. B (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpcb.5b11317]

1010 Jonas Elm, Nanna Myllys, Jan-Niclas Luy, et al., The Effect of Water and Bases on the Clustering of a Cyclohexene Autoxidation Product C6H8O7 with Sulfuric Acid, J. Phys. Chem. A (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpca.6b00677]

1011 Feifei Li, Longqiang Xiao, Lijian Liu, Metal-Diazo Radicals of α-Carbonyl Diazomethanes, Sci. Rep. (2016) [url:http://www.nature.com/articles/srep22876]

1012 Elijah G. Schnitzler, Courtenay Badran, Wolfgang Jäger, Contrasting Effects of Water on the Barriers to Decarboxylation of Two Oxalic Acid Monohydrates: A Combined Rotational Spectroscopic and Ab Initio Study, J. Phys. Chem. Lett. (2016) [url:http://pubs.acs.org/doi/full/10.1021/acs.jpclett.6b00278]

1013 Diego Cortés-Arriagada, Alejandro Toro-Labbe, Theoretical Investigation of the Removal of Methylated Arsenic Pollutants with Silicon Doped Graphene, RSC Adv. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/ra/c6ra03813a]

1014 Alejandro Vásquez-Espinal, Ricardo Pino-Rios, Patricio Fuentealba, et al., Insights into the hydrogen dissociation mechanism on lithium edge-decorated carbon rings and graphene nanoribbon, Int. J. Hydrogen Energ. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0360319915315950]

1015 Zabihollah Momeni, Ali Ebrahimi, The influence of CH…π interaction on hydrogen bonding ability of –CONH2 functional group of benzamide, Struct. Chem. (2016) [url:https://link.springer.com/article/10.1007/s11224-016-0745-6]

1016 Mehdi D. Esrafili, Hossein Akhgarpour, An ab initio study on competition between pnicogen and chalcogen bond interactions in binary XHS:PH2X complexes (X = F, Cl, CCH, COH, CH3, OH, OCH3 and NH2), Mol. Phys. (2016) [url:http://www.tandfonline.com/doi/abs/10.1080/00268976.2016.1158421]

1017 Chun-Yu Liu, Yanling Si, Xiumei Pan, et al., Understanding the photophysical properties of chiral dinuclear Re(I) complexes and the role of Re(I) in their complexes, Dalton Trans. (2016) [url:http://pubs.rsc.org/en/Content/ArticleLanding/2016/DT/C6DT00089D]

1018 Pan-Pan Ma, Yong-Cheng Wang, Wen-Xue Wang, et al., Theoretical investigation on activation of C–H and C–C bonds of 2-butyne by gas-phase Nb atom, Comp. Theor. Chem. (2016) [url:http://www.sciencedirect.com/science/article/pii/S2210271X16301086]

1019 Mehdi Ghambarian, Zahra Azizi, Mohammad Ghashghaee, Diversity of monomeric dioxo chromium species in Cr/silicalite-2 catalysts: A hybrid density functional study, Comp. Mater. Sci. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0927025616300933]

1020 Pan-Pan Zhou, Xing Yang, Da-Gang Zhou, Shubin Liu, T-shaped phenol–benzene complexation driven by π-involved noncovalent interactions, Theor. Chem. Acc. (2016) [url:http://link.springer.com/article/10.1007/s00214-016-1863-3]

1021 Ehsan Shakerzadeh, , Ebtesam Khodayar, Siamak Noorizadeh, Theoretical assessment of phosgene adsorption behavior onto pristine, Al- and Ga-doped B12N12 and B16N16 nanoclusters, Comp. Mater. Sci., 118, 155 (2016) [url:http://www.sciencedirect.com/science/article/pii/S0927025616301008]

1022 Donglin Li, Chaozheng Li, Yufang Liu, J. Mol. Liq., 218, 670 (2016) [url:http://www.sciencedirect.com/science/article/pii/S0167732216300319]

1023 Xiang-tao Kong, Xin Lei, Qin-qin Yuan, et al., Structural and Infrared Spectroscopic Study on Solvation of Acetylene by Protonated Water Molecules, Chin. J. Chem. Phys., 29, 31 (2016) [url:http://scitation.aip.org/content/cps/journal/cjcp/29/1/10.1063/1674-0068/29/cjcp1511235]

1024 Jianzhong Liu, Junhong Wu, Jiefeng Zhu, et al., Removal of oxygen functional groups in lignite by hydrothermal dewatering: An experimental and DFT study, Fuel, 178, 85 (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/cp/c5cp07057k]

1025 Mostafa Fakhraee, Mohammad Reza Gholami, Probing the effects of the ester functional group, alkyl side chain length and anions on the bulk nanostructure of ionic liquids: a computational study, Phys. Chem. Chem. Phys., 18, 9734 (2016)[url:http://pubs.rsc.org/en/content/articlehtml/2016/cp/c5cp07057k]

1026 Mei Tang, Zhao-Yi Zeng, Yan Cheng, et al., Ab initio investigation of structure, stability, polarizability, and electronic structure of Ga4As4 cluster, Comp. Theor. Chem., 1084, 109 (2016) [url:http://www.sciencedirect.com/science/article/pii/S2210271X16301013]

1027 Chao Wang, Yizhong Yuan, Xiaohui Tian, et al., The effect of heteroatoms and end groups of polymethines on the all-optical switching processing application: a CC2 calculation, Struct. Chem. (2016) [url:http://link.springer.com/article/10.1007/s11224-016-0746-5]

1028 Hanni Wu, Ting Zhang, Caixia Wu, et al., A theoretical design and investigation on Zn-porphyrin-polyoxometalate hybrids with different π-linkers for searching high performance sensitizers of p-type dye-sensitized solar cells, Dyes Pigments, 130, 168 (2016) [url:http://www.sciencedirect.com/science/article/pii/S0143720816300845]

1029 Francesco Muniz-Miranda, Maria Cristina Menziani, Alfonso Pedone, Assessment of the basis set effect on the structural and electronic properties of organic-protected gold nanoclusters, Theor. Chem. Acc., 135, 94 (2016) [url:http://link.springer.com/article/10.1007/s00214-016-1856-2]

1030 Hosein Hamadi, Ehsan Shakerzadeh, Zhila Laleh nezhad, The impact of increasing number of nitrogens and their sequences on the aromaticity of azacarbazole derivatives: A theoretical study, Comp. Theor. Chem., 1084, 119 (2016) [url:http://www.sciencedirect.com/science/article/pii/S2210271X16300846]

1031 Yanyu Lei, Bo Wang, Yang Gao, et al., High stability of the He atom confined in a U@C60 fullerene, RSC Adv., 6, 29288 (2016) [url:http://pubs.rsc.org/en/content/articlepdf/2016/ra/c6ra03437c]

1032 Run-Qiang Liu, Ning Zhao, Feng-Xia Yang, et al., Enhanced third-order nonlinear optical properties of three 2D coordination polymers based on bis(imidazole) ligands and dicarboxylic ligands, Polyhedron, 111, 16 (2016) [url:http://www.sciencedirect.com/science/article/pii/S0277538716001583]

1033 Chun-Yu Wang, Yan Ma, Jiao Chen, et al., Bidirectional Interaction of Alanine with Sulfuric Acid in the Presence of Water and the Atmospheric Implication, J. Phys. Chem. A (2016) [url:http://pubs.acs.org/doi/pdfplus/10.1021/acs.jpca.5b11678]

1034 Yan-Zhen Zheng, Yu Zhou, Qin Liang, et al., A theoretical study on the hydrogen-bonding interactions between flavonoids and ethanol/water, J. Mol. Model., 22, 95 (2016) [url:http://link.springer.com/article/10.1007/s00894-016-2968-2]

1035 Ayan Ghosh, Debashree Manna, TAPAN GHANTY, Prediction of Neutral Noble Gas Insertion Compounds with Heavier Pnictides: FNgY (Ng = Kr and Xe; Y = As, Sb and Bi), Phys. Chem. Chem. Phys. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/cp/c6cp01338d]

1036 Fu-de Ren, Duan-lin Cao, Wen-jing Shi, Hong-fei Gao, A theoretical prediction of the relationships between the impact sensitivity and electrostatic potential in strained cyclic explosive and application to H-bonded complex of nitrocyclohydrocarbon, J. Mol. Model., 22, 97 (2016) [url:http://link.springer.com/article/10.1007/s00894-016-2967-3]

1037 Susanta Ghanta, Theoretically predicted Fox-7 based new high energy density molecules, J. Mol. Struct. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0022286016303015]

1038 F. Bardak, C. Karaca, S. Bilgili, et al., Conformational, electronic, and spectroscopic characterization of isophthalic acid (monomer and dimer structures) experimentally and by DFT, Spectrochim. Acta A (2016) [url:http://www.sciencedirect.com/science/article/pii/S1386142516301615]

1039 Elena V. Andrusenko, Alexander S. Novikov, Galina L. Starova, Nadezhda A. Bokach, Three-dimensional Hydrogen Bonding Network in the Structures of (Dimethylcyanamide)cobalt(II) Complexes, Inorg. Chim. Acta (2016) [url:http://www.sciencedirect.com/science/article/pii/S0020169316301499]

1040 Sudip Pan, Ranajit Saha, Anand Kumar, A noble interaction: An assessment of noble gas binding ability of metal oxides (metal = Cu, Ag, Au), Int. J. Quantum Chem. (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/qua.25121/full]

1041 Peng Hu, Jun Ye, Xuexia He, Control of Radiative Exciton Recombination by Charge Transfer Induced Surface Dipoles in MoS2 and WS2 Monolayers, Sci. Rep. (2016) [url:http://www.nature.com/articles/srep24105%3Ftrendmd-shared%3D0]

1042 Chao Wang, Yizhong Yuan, Xiaohui Tian, The Effects of Exact Exchange of Density Functionals on the Evaluation of Second Hyperpolarizabilities of Strepocyanines using Sum-Over-States method, Comp. Theor. Chem. (2016) [url:http://www.sciencedirect.com/science/article/pii/S2210271X16301220]

1043 Gavin W. Roffe, Sarote Boonseng, Christine B. Baltus, A synthetic, catalytic and theoretical investigation of an unsymmetrical SCN pincer palladacycle, R. Soc. Open Sci.
3, 150656 (2016) [url:http://rsos.royalsocietypublishing.org/content/3/4/150656.full]

1044 Jingsi Cao, Meiju Wei, Feiwu Chen, Analysis of the Relationship between Bond Dipole Moment and Bond Angle of Polar Molecules, Acta Phys. Chim. Sin. (2016)[url:http://www.whxb.pku.edu.cn/EN/abstract/abstract29465.shtml]

1045 Natalia Curado Diánez, Synthesis, Structure and Reactivity of Dimolybdenum Complexes with Multiple Metal-Metal Bonds, Doctoral thesis of UNIVERSIDAD DE SEVILLA (2016) [https://idus.us.es/xmlui/bitstream/handle/11441/39855/TESIS%20DOCTORAL%20NATALIA%20CURADO%20DIANEZ.pdf?sequence=1&isAllowed=y]

1046 Li Wang, Wen-Yong Wang, Xin-Yan Fang, et al., Intramolecular photo-induced electron transfer in nonlinear optical chromophores: Fullerene (C60) derivatives, Org. Electron., 33, 290 (2016) [url:http://www.sciencedirect.com/science/article/pii/S156611991630129X]

1047 Huajun Xu, Haoran Wang, Chaolei Hu, et al., The influence of different donor/acceptor matches on chromophore's nonlinear optical activity, Dyes Pigments (2016) [url:http://www.sciencedirect.com/science/article/pii/S0143720816301449]

1048 Weihua Wang, Zheng Sun, Lingpeng Meng, Xiaoyan Li, Intriguing E…E' bonding in [Nap(EPh)(E'Ph)]•+ (E, E'=O, S, Se, Te), Int. J. Quantum Chem. (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/qua.25143/full]

1049 Jian-zhong Fan, Li-li Lin, Chuan-kui Wang, Decreasing the Singlet−Triplet Gap for Thermally Activated Delayed Fluorescence Molecules by Structural Modification on the Donor Fragment: First-principles Study, Chem. Phys. Lett. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0009261416302123]

1050 Jiguang Du, Xiyuan Sun, Gang Jiang, Exploring the Interaction Natures in Plutonyl (VI) Complexes with Topological Analyses of Electron Density, Int. J. Mol. Sci., 17, 414 (2016) [url:http://www.mdpi.com/1422-0067/17/4/414/htm]

1051 Shaoyuan Huang, Kuntian Liao, Bin Peng, Qiong Luo, On the Potential of Using the Al7 Superatom as an Excess Electron Acceptor To Construct Materials with Excellent Nonlinear Optical Properties, Inorg. Chem. (2016) [url:http://pubs.acs.org/doi/full/10.1021/acs.inorgchem.6b00224]

1052 Xin He, Yuechao Wang, Hong Jiang, Liang Zhao, Structurally Well-defined Sigmoidal Gold Clusters: Probing the Correlation between Metal Atom Arrangement and Chiroptical Response, J. Am. Chem. Soc. (2016) [url:http://pubs.acs.org/doi/10.1021/jacs.6b01658]

1053 Jing-Lin Chen, Zong-Hao Guo, Yan-Sheng Luo, et al., Luminescent monometallic Cu(I) triphenylphosphine complexes based on the methylated 5-trifluoromethyl-3-(2′-pyridyl)-1,2,4-triazole ligands, New J. Chem. (2016) [url:http://pubs.rsc.org/is/content/articlehtml/2016/nj/c5nj03529e]

1054 Dong-Mei Gu, Jian-Zhao Zhang, Min Zhang, et al., Dye regeneration mechanisms of dye sensitized solar cells: Quantum chemical studies on the interaction between iodide and O/S-containing organic dyes, Dyes Pigments (2016) [url:http://www.sciencedirect.com/science/article/pii/S0143720816301541]

1055 Xueli Zhang, Xuedong Gong, Theoretical investigations on the stability of alkali metal substituted phenylpentazole, J. Mol. Model., 22, 106 (2016) [url:http://link.springer.com/article/10.1007/s00894-016-2971-7]

1056 S. Ghasemi, S. Noorizadeh, Zero Steric Potential and Bond Order, Chem. Phys. Lett. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0009261416302184]

1057 Nannan Liu, Yihong Ding, Theoretical prediction on a special bridging metal–Xe–metal bond with remarkable stability in Re2Cp2(PF3)4Xe, Sci. China Chem. (2016) [url:http://link.springer.com/article/10.1007/s11426-016-5590-3]

1058 Deepak Chopra, Rahul shukla, “Pnicogen bond” or “Chalcogen bond”: Exploiting the effect of substitution on the formation of P…Se noncovalent bonds, Phys. Chem. Chem. Phys. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/cp/c6cp01703g]

1059 Anthony Nash, Jörg Saßmannshausen, Laurent Bozec, Computational Study of Glucosepane-Water Hydrogen-Bond Formation: an Electron Topology and Orbital Analysis,J. Biomol. Struct. Dyn. (2016) [url:http://www.tandfonline.com/doi/10.1080/07391102.2016.1172026]

1060 Siamak Noorizadeh, Molecular partitioning based on the kinetic energy density, Chem. Phys. Lett. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0009261416301889]

1061 Keivan Akhtari, Keyumars Hassanzadeh, Bahareh Fakhraei, Ghazal Akhtari, Magnetic exchange coupling of chalcogen-centered radicals mediated via the 2D curved π-network: A broken-symmetry approach, Comput. Mater. Sci., 120, 53 (2016) [url:http://www.sciencedirect.com/science/article/pii/S0927025616301392]

1062 Gang Sun, E. Le, Xiang-Shuai Liu, et al., Theoretical investigation of structure diversity and electronic properties in the series isomeric [26]hexaphyrin (1.1.1.1.1.1) and [28]hexaphyrin (1.1.1.1.1.1), Comput. Theor. Chem. (2016) [url:http://www.sciencedirect.com/science/article/pii/S2210271X16301451]

1063 Van Dong Pham, Frédéric Joucken, Vincent Repain, et al., Molecular adsorbates as probes of the local properties of doped graphene, Sci. Rep. (2016) [url:http://www.nature.com/articles/srep24796]

1064 Zhong-Hua Gao, Yi-Ming Shi, Zhe Qiang, et al., Plasiatine, an Unprecedented Indole–Phenylpropanoid Hybrid from Plantago asiatica as a Potent Activator of the Nonreceptor Protein Tyrosine Phosphatase Shp2, Sci. Rep. (2016) [url:http://www.nature.com/articles/srep24945]

1065 P. Fuentealba, C. Cardenas, R. Pino-Rios, W. Tiznado, Topological Analysis of the Fukui Function, in Challenges and Advances in Computational Chemistry and Physics, vol. 22, 227-241 [url:http://link.springer.com/chapter/10.1007/978-3-319-29022-5_8]

1066 Mayra Cortés-Hernández, Susana Rojas-Lima, Marcos Hernández-Rodríguez, et al., Preferred Binding of Carboxylates by Chiral Urea Derivatives Containing α-Phenylethyl Group, Helvetica Chimica Acta (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/hlca.201500177/abstract]

1067 Javier E. Ortiz, Natalia B. Pigni, Sebastián A. Andujar, et al., Alkaloids from Hippeastrum argentinum and Their Cholinesterase-Inhibitory Activities: An in Vitro and in Silico Study, J. Nat. Prod. (2016) [url:http://pubs.acs.org/doi/full/10.1021/acs.jnatprod.5b00785]

1068 Hong-fei Gao, Shu-hai Zhang, Fu-de Ren, et al., Theoretical insight into the sensitive mechanism of multilayer-shaped cocrystal explosives: compression and slide, J. Mol. Model., 22, 108 (2016) [url:http://link.springer.com/article/10.1007/s00894-016-2973-5]

1069 Mehdi D. Esrafili, Soheila Asadollahi, Yousef Dadban Shahamat, Competition between chalcogen bond and halogen bond interactions in YOX4:NH3 (Y = S, Se; X = F, Cl, Br) complexes: An ab initio investigation, Struct. Chem. (2016) [url:http://link.springer.com/article/10.1007/s11224-016-0763-4]

1070 Geon Hyeong Lee, Young Sik Kim, Diphenylsulphone derivatives for a blue thermally activated delayed fluorescence, Polym. Bull. (2016) [url:http://link.springer.com/article/10.1007/s00289-016-1671-x]

1071 Mehdi D. Esrafili, Mahshad Vakili, Majid Javaheri, Hamid Reza Sobhi, Tuning of tetrel bonds interactions by substitution and cooperative effects in XH3Si···NCH···HM (X = H, F, Cl, Br; M = Li, Na, BeH and MgH) complexes, Mol. Phys. (2016) [url:http://www.tandfonline.com/doi/abs/10.1080/00268976.2016.1174786#.VyTsjPlUlIM]

1072 Yangyang Zeng, Yunfei Song, Guoyang Yu, et al., A comparative study of 1,3,5-Trinitroperhydro-1,3,5-triazine (RDX) and Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) under high pressures using Raman spectroscopy and DFT calculations, J. Mol. Struct. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0022286016304197]

1073 Xia-Yu Zhou, Chunying Rong, Tian Lu, et al., Information Functional Theory: Electronic Properties as Functionals of Information for Atoms and Molecules, J. Phys. Chem. A (2016) [url:http://pubs.acs.org/doi/pdfplus/10.1021/acs.jpca.6b01197]

1074 E. Garcia-Ochoa, S.J. Guzmán-Jiménez, J. Guadalupe Hernández, et al., Benzimidazole ligands in the corrosion inhibition for carbon steel in acid medium: DFT study of its interaction on Fe30 surface, J. Mol. Struct. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0022286016303805]

1075 Tatiyana V. Serebryanskaya, Alexander S. Novikov, Pavel V. Gushchin, et al., Identification and H(D)-bond Energies of C–H(D)•••Cl Interactions in Chloride–Haloalkane Clusters: Combined X-ray Crystallographic, Spectroscopic, and Theoretical Study, Phys. Chem. Chem. Phys. (2016) [url:http://pubs.rsc.org/en/content/articlelanding/2016/cp/c6cp00861e#!divAbstract]

1076 Alexey Verkhovtsev, Andrei V. Korol, Andrey V. Solov’yov, Photoionization of multishell fullerenes studied by ab initio and model approaches, Arxiv (2016) [url:http://arxiv.org/pdf/1604.06495.pdf]

1077 Yuehong Wang, Yanli Zeng, Xiaoyan Li, et al., The mutual influence between π-hole pnicogen bonds and σ-hole halogen bonds in complexes of PO2Cl and XCN/C6H6 (X = F, Cl, Br), Struct. Chem. (2016) [url:http://link.springer.com/article/10.1007/s11224-016-0762-5]

1078 Laura Ortega-Moreno, María Fernández-Espada, Juan J. Moreno, et al., Synthesis, Properties, and Some Rhodium, Iridium, and Platinum Complexes of a Series of Bulky m-Terphenylphosphine Ligands, Polyhedron (2016) [url:http://www.sciencedirect.com/science/article/pii/S0277538716301061]

1079 Man-Man Xu, Yao Li, Lin-Jie Zheng, et al., Three cation-templated Cu(I) self-assemblies: synthesis, structures, and photocatalytic properties, New J. Chem. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/nj/c5nj03321g]

1080 Georg Heimel, The Optical Signature of Charges in Conjugated Polymers, ACS Cent. Sci. (2016) [url:http://pubs.acs.org/doi/full/10.1021/acscentsci.6b00073]

1081 Chang Zhu, Gang Yang, Insights from the Adsorption of Halide Ions on Graphene Materials, ChemPhysChem (2016) [url:http://onlinelibrary.wiley.com/wol1/doi/10.1002/cphc.201600271/abstract]

1082 Ehsan Zahedi, Maryam Yari, Hooman Bahmanpour, Adsorption of carbon monoxide on boroxol-ring-doped zigzag boron nitride nanotube: Electronic study via DFT, Eur. Phys. J. Plus, 131, 120 (2016) [url:http://link.springer.com/article/10.1140/epjp/i2016-16120-9]

1083 Nguyen Minh Thong, Thi Chinh Ngo, Duy Quang Dao, et al., Functionalization of fullerene via the Bingel reaction with α-chlorocarbanions: an ONIOM approach, J. Mol. Model., 22, 113 (2016) [url:http://link.springer.com/article/10.1007/s00894-016-2981-5]

1084 Bobo Cao, Jiuyao Du, Dongmei Du, et al., Cellobiose as a model system to reveal cellulose dissolution mechanism in acetate-based ionic liquids: density functional theory study substantiated by NMR spectra, Carbohyd. Polym. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0144861716305057]

1085 Yiming Rena, Hao Tanga, Lang Shao, et al., Theoretical study on complexation of U(VI) with ODA, IDA and TDA based on density functional theory, RSC Adv., 6, 46467-46474 (2016) [url:http://pubs.rsc.org/is/content/articlehtml/2016/ra/c6ra05382c]

1086 Javier Hernández-Paredes, , Roberto C. Carrillo-Torres, Alonso A. López-Zavala, et al., Molecular structure, hydrogen-bonding patterns and topological analysis (QTAIM and NCI) of 5-methoxy-2-nitroaniline and 5-methoxy-2-nitroaniline with 2-amino-5-nitropyridine (1:1) co-crystal, J. Mol. Struct. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0022286016304471]

1087 Siwen Zhu, Hongping Li, Wenshuai Zhu, et al., Vibrational Analysis and Formation Mechanism of Typical Deep Eutectic Solvents: An Experimental and Theoretical Study, J. Mol. Graph. Model. (2016) [url:http://www.sciencedirect.com/science/article/pii/S1093326316300754]

1088 Gou-Tao Huang, Jen-Shiang K. Yu, Enzyme Catalysis that Paves the Way for S-Sulfhydration via Sulfur Atom Transfer, J. Phys. Chem. B (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpcb.6b03387]

1089 Juan V. Alegre-Requena, Eugenia Marqués-López, Raquel P. Herrera, Trifunctional Squaramide Catalyst for Efficient Enantioselective Henry Reaction Activation, Adv. Synth. Catal. (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/adsc.201600046/full]

1090 Mehdi D. Esrafili, Fariba Mohammadian-Sabet, Exploring “aerogen–hydride” interactions between ZOF2 (Z = Kr, Xe) and metal hydrides: An ab initio study, Chem. Phys. Lett., 654, 23 (2016) [url:http://www.sciencedirect.com/science/article/pii/S0009261416302895]

1091 Xinghui Jin, Bingcheng Hu, Crystal Structure and Properties of 7-Imino-3-Nitroimino-2,4,6,8-Tetraazabicyclo[3.3.0]Octane Hydrochloride, Zeitschrift für anorganische und allgemeine Chemie (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/zaac.201600100/full]

1092 Paulina Dreyse, Iván Alonso González, Diego Cortés-Arriagada, New cyclometalated Ir(III) complexes with bulky ligands with potential applications in LEC devices. Experimental and theoretical studies of their photophysical properties, New J. Chem. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/nj/c6nj00213g]

1093 Paramasivam Ganesan, Senthilkumar Lakshmipathi, Impact of heterogeneous passivation of trimethylphosphine oxide and di-methylphosphine oxide surface ligands on the electronic structure of CdnSen (n=6, 15) quantum dots: A DFT study, Physica E (2016) [url:http://www.sciencedirect.com/science/article/pii/S138694771630340X]

1094 Chenxi Cao, Qianli Yang, Ding Mao, Yi Cheng, Theoretical Investigation on correlation between steric effects and selectivity in gas-solid chlorination of polyvinyl chloride, Chem. Eng. Sci. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0009250916302299]

1095 Hadi Behzadi, Zahra khalilnia, Aromatic-like behavior of germanium nanocrystals, RSC Adv. 6, 47434 (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/ra/c6ra02635d]

1096 Subramaniam Kavitha, Palanisamy Deepa, Mylsamy Karthika, Ramasamy Kanakaraju, Topological analysis of Metal - Ligand and Hydrogen bonds in transition metal hybrid structures – A Computational study, Polyhedron (2016) [url:http://www.sciencedirect.com/science/article/pii/S0277538716301516]

1097 Caibin Zhao, Hongguang Ge, Zhanling Wang, et al., Theoretical characterization on photovoltaic properties of PC61BM-PTDPPTFT4 system with a molecular model, Comp. Theor. Chem. (2016) [url:http://www.sciencedirect.com/science/article/pii/S2210271X16301797]

1098 N. Noroozi-Shad, M. Gholizadeh, M. Izadyar, Sensing Activity of a New Generation of Thiourea-based Receptors; A Theoretical Study on the Anion Sensing, Phys. Chem. Res., 4, 427 (2016) [url:http://www.physchemres.org/article_14825_a115f7b81d1ca534bb811fd6468eacba.pdf]

1099 Chandrabhan Verma, Eno E. Ebenso, Lukman O. Olasunkanmi, et al., Adsorption Behavior of Glucosamine Based Pyrimidine-fused Heterocycles as Green Corrosion Inhibitors for Mild Steel: Experimental and Theoretical Studies, J. Phys. Chem. C (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpcc.6b04429]

1100 Abdul-Malek S. Al-Tamimi, Electronic structure, hydrogen bonding and spectroscopic profile of a new 1,2,4-triazole-5(4H)-thione derivative: A combined experimental and theoretical (DFT) analysis, J. Mol. Struct. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0022286016304756]

1101 Sasikumar Yesudass, Lukman O. Olasunkanmi, Indra Bahadur, et al., Experimental and theoretical studies on some selected ionic liquids with different cations/anions as corrosion inhibitors for mild steel in acidic medium, J. Taiwan Inst. Chem. E (2016) [url:http://www.sciencedirect.com/science/article/pii/S1876107016300530]

1102 Rui-zhi Feng, Shu-hai Zhang, Fu-de Ren, et al., Theoretical insight into the binding energy and detonation performance of ε-, γ-, β-CL-20 cocrystals with β-HMX, FOX-7, and DMF in different molar ratios, as well as electrostatic potential, J. Mol. Model., 22, 123 (2016) [url:http://link.springer.com/article/10.1007/s00894-016-2998-9]

1103 Julie Andrez, Jacques Pécaut, Rosario Scopelliti, et al., Synthesis and reactivity of a terminal uranium(IV) sulfide supported by siloxide ligands, Chem. Sci. (2016) [url:http://pubs.rsc.org/en/Content/ArticleLanding/2016/SC/C6SC00675B]

1104 Hossein Sabet-Sarvestani, Hossein Eshghi, Mohammad Izadyar, Mehdi Bakavoli, NCI concept as a powerful tool to investigate the origin of Diels–Alder reaction accelerating inside the self-assembled softball nanoreactor, J. Incl. Phenom. Macro. (2016) [url:http://link.springer.com/article/10.1007/s10847-016-0623-2]

1105 С.Э. Насибуллина, Л.М. Булатова, Е.В. Барташевич, ХАРАКТЕРИСТИКИ КОВАЛЕНТНЫХ И ГАЛОГЕННЫХ СВЯЗЕЙ МОЛЕКУЛ ЙОДА В КЛАСТЕРНОМ ПОДХОДЕ, Наука ЮУрГУ: материалы 67-й научной конференции, УДК 546.1, 354 (2016), [url:http://dspace.susu.ru/xmlui/bitstream/handle/0001.74/5409/8.pdf?sequence=1]

1106 Jovana Pérez-Pérez, José G. Alvarado-Rodríguez, Noemí Andrade-López, Schiff pentadentate ligands based on an [ON2O2] core displaying structural isomerism and their coordination to dibutyltin moieties, Inorg. Chem. Comm. (2016) [url:http://www.sciencedirect.com/science/article/pii/S138770031630154X]

1107 Mehdi D. Esrafili, Fariba Mohammadian-Sabet, Esmail Vessally, An ab initio study on the nature of σ-hole interactions in pnicogen-bonded complexes with carbene as an electron donor, Mol. Phys. (2016) [url:http://www.tandfonline.com/doi/abs/10.1080/00268976.2016.1185547]

1108 Zhenjun Song, First-principle investigation on growth patterns and properties of cobalt-doped lithium nanoclusters, J. Mol. Model., 22, 133 (2016) [url:http://link.springer.com/article/10.1007/s00894-016-3002-4]

1109 Vladimir N. Mikhaylov, Viktor N. Sorokoumov, Kirill A. Korvinson, Synthesis and Simple Immobilization of Palladium(II) Acyclic Diaminocarbene Complexes on Polystyrene Support as Efficient Catalysts for Sonogashira and Suzuki–Miyaura Cross-Coupling, Organometallics (2016) [url:http://pubs.acs.org/doi/full/10.1021/acs.organomet.6b00144]

1110 Yao-Dong Song, Liang Wang, Li-Ming Wu, Theoretical study of the structures and first hyperpolarizabilities of C60Cl n and Li@C60Cl n (n = 4, 6, 8, 10), J. Mol. Model., 22, 137 (2016) [url:http://link.springer.com/article/10.1007/s00894-016-2999-8]

1111 Chandra Sekhar, A. Venkatesulu, M. Gowrisankar, T. Srinivasa Krishna, Thermodynamic study of interactions in binary liquid mixtures of 2-Chloroaniline with some carboxylic acids, Phys. Chem. Liq. (2016) [url:http://www.tandfonline.com/doi/abs/10.1080/00319104.2016.1183201]

1112 Abdolkarim Farrokhzadeh, Ali Reza Modarresi-Alam, Farideh Badichi Akher, Ali Ebrahimi, A Theoretical Study of π-Stacking interactions in C-Substituted Tetrazoles, J. Mol. Graph. Model. (2016) [url:http://www.sciencedirect.com/science/article/pii/S1093326316300778]

1113 Jing Chen, Zhixun Luo, Jiannian Yao, A Theoretical Study of Tetrahydrofuran-Stabilized Al Superatom Cluster, J. Phys. Chem. A (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpca.6b02958]

1114 Hong-fei Gao, Shu-hai Zhang, Fu-de Ren, et al., Theoretical insight into the temperature-dependent acetonitrile (ACN) solvent effect on the diacetone diperoxide (DADP)/1,3,5-tribromo-2,4,6-trinitrobenzene (TBTNB) cocrystallization, Comput. Mater. Sci., 121, 232 (2016) [url:http://www.sciencedirect.com/science/article/pii/S0927025616302269]

1115 Anna A. Melekhova, Alexander S. Novikov, Nadezhda A. Bokach, et al., Characterization of Cu-ligand Bonds in tris-Pyrazolylmethane Isocyanide Copper(I) Complexes Based Upon Combined X-ray Diffraction and Theoretical Study, Inorg. Chim. Acta (2016) [url:http://www.sciencedirect.com/science/article/pii/S0020169316302730]

1116 Geon Hyeong Lee, Young Sik Kim, High-efficiency diphenylsulfon derivatives based organic light emitting diode exhibiting thermally activated delayed fluorescence, Arxiv (2016) [url:https://arxiv.org/ftp/arxiv/papers/1605/1605.06496.pdf]

1117 Guangyao Zhou, A Quantum Chemistry Study of Hydrogen Bonds (2), Journal of Advances in Physical Chemistry, 5, 58-74 (2016) [url:http://dx.doi.org/10.12677/JAPC.2016.52007]

1118 Mehdi D. Esrafili, Soheila Asadollahi, Mahshad Vakili, Investigation of substituent effects in aerogen-bonding interaction between ZO3 (Z=Kr, Xe) and nitrogen bases, Int. J. Quantum Chem. (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/qua.25168/full]

1119 Yaping Tao, Xiaofeng Li, Ligang Han, et al., Spectroscopy (FT-IR, FT-Raman), hydrogen bonding, electrostatic potential and HOMO-LUMO analysis of tioxolone based on DFT calculations, J. Mol. Struct., 1121, 188 (2016) [url:http://www.sciencedirect.com/science/article/pii/S0022286016305233]

1120 Xiang-Guang Guo, Haitao Sun, Xiaoqi Sun, Structure, Bonding, Electronic Properties of Four Rare Earth Complexes with Phenoxyacetic Acid Ligand: X-ray Diffraction and DFT Studies, Ind. Eng. Chem. Res. (2016) [url:http://pubs.acs.org/doi/10.1021/acs.iecr.6b01077]

1121 Xianfeng Yi, Lihong Ding, Guangchao Li, et al., Insights into the reaction mechanism of propene H/D exchange over acidic zeolite catalysts from theoretical calculations, Catal. Sci. Technol. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/cy/c6cy00757k]

1122 Mumtaj Ahamed Quraishi, Chandrabhan Verma, Lukman Olasunkanmi, et al., 2, 4-diamino-5-(phenylthio)-5H-chromeno [2, 3-b] pyridine-3-carbonitriles as green and effective corrosion inhibitors: gravimetric, electrochemical, surface morphology and theoretical studies, RSC Adv. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/ra/c6ra04900a]

1123 Cheng Bian, Shujuan Wang, Yuhong Liu, Xinli Jing, Thermal stability of phenolic resin: new insights based on bond dissociation energy and reactivity of functional groups, RSC Adv. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/ra/c6ra07597e]

1124 Shima Karimi, Gail Hunter, Loïck Moriggi, et al., Complexation of [Gd(DTTA–Me)(H2O)2]− by Fluoride and Its Consequences to Water Exchange, Inorg. Chem. (2016) [url:http://pubs.acs.org/doi/full/10.1021/acs.inorgchem.6b00861]

1125 Wenna Zhang, Yueying Chu, Yingxu Wei, et al., Influences of the confinement effect and acid strength of zeolite on the mechanisms of Methanol-to-Olefins conversion over H-ZSM-5: A theoretical study of alkenes-based cycle, Micropor. Mesopor. Mat. (2016) [url:http://www.sciencedirect.com/science/article/pii/S1387181116301810]

1126 Hui-Min Wen, Jin-Yun Wang, Li-Yi Zhang, et al., Syntheses, Characterization, Electrochemical and Spectroscopic Properties of Ruthenium-Iron Complexes of 2,3,5,6-Tetrakis(2-pyridyl)pyrazine and Ferrocene-Acetylide Ligands, Dalton Trans. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/dt/c6dt01654e]

1127 Manjusha Chintaman Padole, Parag Arvind Deshpande, Tailoring Surface Adsorption and Reactivity of Fullerene-Based Compounds: A Theoretical Probe into C2-Gas-Fullerene Surface Interactions, J. Phys. Chem. C (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpcc.6b03747]

1128 Bei-Xi Jia, Ao Jia, Chao-Jie Li, et al., Baeckeins J and K, Two Novel C-Methylated Biflavonoids from the Roots of Baeckea frutescens and Their Cytoprotective Activities, Helv. Chim. Acta (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/hlca.201600013/abstract]

1129 Jiguang Du, Xiyuan Sun, Gang Jiang, Chuanyu Zhang, The hydrogen storage on heptacoordinate carbon motif CTi72+, Int. J. Hydrogen Energ. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0360319916314987]

1130 Etem Kose, Mehmet Karabacak, Fehmi Bardak, Ahmet Atac, et al., Spectral investigations of 2,5-difluoroaniline by using mass, electronic absorption, NMR, and vibrational spectra, J. Mol. Struct. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0022286016305555]

1131 Zhao-bian Xie, Shuang-qi Hua, Xiong Cao, Theoretical insight into the influence of molecular ratio on the binding energy and mechanical property of HMX/2-picoline-N-oxide cocrystal, cooperativity effect and surface electrostatic potential, Mol. Phys. (2016) [url:http://www.tandfonline.com/doi/abs/10.1080/00268976.2016.1190038#.V1KGdflUlIM]

1132 Ehsan Zahedi, Mahsa Babaie, Hooman Bahmanpour, Adsorption properties of boroxol ring doped zigzag boron nitride nanotube toward NO molecule using DFT, Int. J. Mod. Phys. B (2016) [url:http://www.worldscientific.com/doi/abs/10.1142/S0217979216501010]

1133 Hui Wen, Gao-Lei Hou, Yi-Rong Liu, Xue-Bin Wang, Wei Huang, Examining Structural Evolution of Bicarbonate-Water Clusters: Insights from Photoelectron Spectroscopy, Basin-Hopping Structural Search, and Comparison with Available IR Spectra Studies, Phys. Chem. Chem. Phys. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/cp/c6cp01542e]

1134 Na Hou, Yuan-Yuan Wu, Jia-Yuan Liu, Theoretical studies on structures and nonlinear optical properties of alkali doped electrides B12N12–M (M = Li, Na, K), Int. J. Quantum Chem. (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/qua.25177/full]

1135 Mehdi D. Esrafili, Soheila Asadollahi, Strengthening of the halogen-bonding by an aerogen bond interaction: substitution and cooperative effects in O3Z···NCX···NCY (Z = Ar, Kr, Xe; X = Cl, Br, I; Y = H, F, OH) complexes, Mol. Phys. (2016) [url:http://www.tandfonline.com/doi/abs/10.1080/00268976.2016.1190470]

1136 Mehdi Shakourian-Fard, Ganesh Kamath, Subramanian Sankaranarayanan, Evaluating the ion-electrolyte solvation free energy and electronic properties of Lithium-ion battery electrolytes, ChemPhysChem (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/cphc.201600338/full]

1137 Wang Qing-Qing, Li Peng, Gao Tao, et al. Density function theoretical study on the complex involved in Th atom-activated C–C bond in C2H6, Chin. Phys. B, 25(6), 063102 (2016) [url:http://cpb.iphy.ac.cn/EN/abstract/abstract67372.shtml]

1138 M. Chandra Sekhar, A. Venkatesulu, M. Gowrisankar, T. Srinivas Krishna, Thermodynamic study of interactions in binary liquid mixtures of 2-Chloroaniline with some carboxylic acids, Phys. Chem. Liq. (2016) [url:http://www.tandfonline.com/doi/full/10.1080/00319104.2016.1183201]

1139 Xiaorui Liu, Chengzhi Huang, Wei Shen, et al., Theoretical Investigation of Donor–Acceptor Copolymers Based on C-, Si-, and Ge-Bridged Thieno[3,2-b]dithiophene for Organic Solar Cell Applications, J. Electron. Mater. (2016) [url:http://link.springer.com/article/10.1007/s11664-016-4678-z]

1140 Wenjun Zheng, Minggang Zhao, Lixia Wang, Xiang Zhang, Paddlewheel 1,2,4-Diazaphospholide Distibines with the Shortest Antimony-Antimony Single Bonds, Dalton Trans. (2016) [url:http://pubs.rsc.org/is/content/articlehtml/2016/dt/c6dt02039a]

1141 Mehrdad Dadsetani, Ahmad Abdolmaleki, Abedin Zabardasti, Theoretical study of optical activity of 1:1 hydrogen bond complexes of water with S-warfarin, Spectrochim. Acta A (2016) [url:http://www.sciencedirect.com/science/article/pii/S1386142516303183]

1142 Xiuli Feng, Nan Li, Liqiang Lv, R Bruce King, Unsaturation In Binuclear Heterometallic Carbonyls: The Cyclopentadienyliron Manganese Carbonyl CpFeMn(CO)n System as a Hybrid of the Cp2Fe2(CO)n and Mn2(CO)n Systems, New J. Chem. (2016) [url:http://pubs.rsc.org/en/Content/ArticleLanding/2016/NJ/C5NJ03459K]

1143 Qing-Qing Wang, Peng Li, Tao Gao, et al., Density function theoretical study on the complex involved in Th atom-activated C–C bond in C2H6, Chin. Phys. B (2016) [url:http://iopscience.iop.org/article/10.1088/1674-1056/25/6/063102/meta]

1144 Chunlin He, Ping Yin, Lauren A. Mitchell, et al., Energetic aminated-azole assemblies from intramolecular and intermolecular N–H⋯O and N–H⋯N hydrogen bonds, Chem. Commun. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/cc/c6cc03833f]

1145 Genbai Chu, Feng Lu, Jianting Xin, et al., Excited-state dynamics and electron transfer process of 1,3,5-triamino-2,4,6-trinitrobenzene, RSC Adv. (2016) [url:http://pubs.rsc.org/en/content/articlelanding/2016/ra/c6ra11584e]

1146 Xian-Chong Zeng, Jin-Yun Wang, Liang-Jin Xu, et al., Solution-processed OLEDs based on phosphorescent PtAu2 complexes with phenothiazine-functionalized acetylides, J. Mater. Chem. C (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/tc/c6tc01539e]

1147 Zeynab Nourimajd, Density of state (DOS) for Zig-Zag, Chiral and Armchair SWCNTs and DWBNNTs: In viewpoint of Electronics and Structure, Orient. J. Chem., 32, 965 (2016) [url:http://www.orientjchem.org/vol32no2/density-of-state-dos-for-zig-zag-chiral-and-armchair-swcnts-and-dwbnnts-in-viewpoint-of-electronics-and-structure/]

1148 Xinghui Jin, Jianhua Zhou, Shijie Wang, Bingcheng Hu, Computational study on structure and properties of new energetic material 3,7-bis(dinitromethylene)-2,4,6,8-tetranitro-2,4,6,8-tetraaza-bicyclo[3.3.0]octane, Quím. Nova, 39, 467 (2016) [url:http://www.scielo.br/scielo.php?pid=S0100-40422016000400467&script=sci_arttext]

1149 Yuan-qiang Zhu, Hong Su, Ya Jing, Jianchun Guo, Junlei Tang, Methane Adsorption on the Surface of a Model of Shale: A Density Functional Theory Study, App. Surf. Sci. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0169433216312600]

1150 Wei Zhang, Yang Wang, Donghui Wei, et al., DFT study on NHC-catalyzed intramolecular aldehyde-ketone crossed-benzoin reaction: mechanism, regioselectivity, stereoselectivity, and role of NHC, Org. Biomol. Chem. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/ob/c6ob00791k]

1151 Zhongyun Ma, Pu Wang, Guang Zhou, et al., Correlating the Structure and Optical Absorption Properties of Au76(SR)44 Cluster, J. Phys. Chem. C (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpcc.6b04212]

1152 Sarai Vega-Rodríguez, Rogelio Jiménez-Cataño, Elisa Leyva, Tautomerism in substituted pyridofuroxans: A theoretical study, Comput. Theor. Chem. (2016) [url:http://www.sciencedirect.com/science/article/pii/S2210271X16302122]

1153 Javier Párraga, Sebastián A. Andujar, Sebastián Rojas, et al., Dopaminergic isoquinolines with hexahydrocyclopenta[ij]-isoquinolines as D2-like selective ligands, Eur. J. Med. Chem. (2016) [url:http://www.sciencedirect.com/science/article/pii/S022352341630486X]

1154 Jianyong Yuan, Yizhong Yuan, Xiaohui Tian, et al., Spirooxazine-Fulgide Biphotochromic Molecular Switches with Nonlinear Optical Responses across Four States, J. Phys. Chem. C (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpcc.6b04849]

1155 Zhenzhen Chen, Wenyong Wang, Changli Zhu, et al., Probing chemical bonding and optoelectronic properties of Square-Planar Aluminum, Gallium, and Nickel complexes, Comput. Theor. Chem., 1090, 129 (2016) [url:http://www.sciencedirect.com/science/article/pii/S2210271X16302225]

1156 Morteza Jamshidi, Omid Rezaei, Ali Rezaei Belverdi, et al., A highly selective fluorescent chemosensor for Mg2+ ion in aqueous solution using density function theory calculations, J. Mol. Struct., 1123, 111 (2016) [url:http://www.sciencedirect.com/science/article/pii/S0022286016305798]

1157 Binod Nepal, Steve Scheiner, NX∙∙Y Halogen Bonds. Comparison with NH∙∙Y H-bonds and CX∙∙Y Halogen Bonds, Phys. Chem. Chem. Phys. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/cp/c6cp03771b]

1158 Yun-Hsiang Wang, Yung C. Liang, Ganesh S. Samudra, et al., The physical mechanism on the threshold voltage temperature stability improvement for GaN HEMTs with pre-fluorination argon treatment, Appl. Phys. Lett. 108, 233507 (2016) [url:http://scitation.aip.org/content/aip/journal/apl/108/23/10.1063/1.4953573]

1159 Luyang Zhao, Dongdong Qi, Kang Wang, et al., Integration of inherent and induced chirality into subphthalocyanine analogue, Sci. Rep. (2016) [url:http://www.nature.com/articles/srep28026]

1160 JIN Feng, ZHANG Wen-Xuan, PAN Cheng-Yu, et al., Crystal Structure, DFT Calculation and Photophysical Studies of a Schiff Base, Chinese J. Struct. Chem., 35, 679 (2016) [url:http://manu30.magtech.com.cn/jghx/CN/abstract/abstract1483.shtml]

1161 Xin YIN, Xin JIN, Cai-Xia XU, et al., Synthesis and Characterization of Four Energetic Transition Metal Complexes of 3,4-Diamino-1,2,4-triazole, Cent. Eur. J. Energ. Mat., 13(2), 301 (2016) [url:http://www.wydawnictwa.ipo.waw.pl/cejem/Vol-13-Number-2-2016/Yin.pdf]

1162 Xinying Li, Junxia Cai, Electron density properties and metallophilic interactions of gold halides AuX2 and Au2X (X = F–I): Ab Initio calculations, Int. J. Quantum Chem. (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/qua.25183/full]

1163 Tomas L. JENSEN, John F. MOXNES, Eirik F. KJØNSTAD, Erik UNNEBERG, A Study of the Detonation Properties, Propellant Impulses, Impact Sensitivities and Synthesis of Nitrated ANTA and NTO Derivatives, Cent. Eur. J. Energ. Mat., 13(2), 445 (2016) [url:http://www.wydawnictwa.ipo.waw.pl/cejem/Vol-13-Number-2-2016/Jensen.pdf]

1164 Daniil M. Ivanov, Alexander S. Novikov, Galina L. Starova, et al., A Family of Heterotetrameric Clusters of Chloride Species and Halomethanes Holding by Two Halogen and Two Hydrogen Bonds, CrystEngComm (2016) [url:http://pubs.rsc.org/en/Content/ArticleLanding/2016/CE/C6CE01179A]

1165 Alexander N. Isaev, Intermolecular charge transfer as evidence for unusual O-H...C(sp3) hydrogen bond, Comput. Theor. Chem. (2016) [url:http://www.sciencedirect.com/science/article/pii/S2210271X16302195]

1166 Seda Cekli, Russell W Winkel, Kirk S. Schanze, Effect of Oligomer Length on Photophysical Properties of Platinum Acetylide Donor-Acceptor-Donor Oligomers, J. Phys. Chem. A (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpca.6b03977]

1167 Anastasiia M. Afanasenko, Margarita S. Avdontceva, Alexander S. Novikov, Tatiana G. Chulkova, Halogen and hydrogen bonding in cis-dichlorobis(propionitrile)platinum(II) chloroform monosolvate, Zeitschrift für Kristallographie - Crystalline Materials (2016) [url:http://www.degruyter.com/view/j/zkri.ahead-of-print/zkri-2016-1948/zkri-2016-1948.xml]

1168 Dmitry V. Ovsyannikov, Sergei V. Zelentsov, Dmitry A. Fomichev, Nikolay V. Kryukov, Computational Study of Photooxidation of 1,1-dimethylhydrazine by nitromethane, The 19th International Electronic Conference on Synthetic Organic Chemistry (2016) [url:http://sciforum.net/conference/ecsoc-19/paper/3172]

1169 Haiyan Zhu, Ying Han, Bingbing Suo, et al., All-metal binuclear sandwich complexes Al4Ti2Al4: High capacity hydrogen storage through multicenter bonds, Int. J. Hydrogen Energ. (2016) [url:http://www.sciencedirect.com/science/article/pii/S036031991531702X]

1170 Debdutta Chakraborty and Pratim K. Chattaraj, Optical Response and Gas Sequestration Properties of Metal Cluster Supported Graphene Nanoflakes, Phys. Chem. Chem. Phys. (2016) [url:http://pubs.rsc.org/is/content/articlehtml/2016/cp/c6cp02134d]

1171 Yan Hea, Qinqin Liu, Fei Liu, Chensheng Huang, et al., Porous organic polymer bifunctionalized with triazine and thiophene groups as a novel adsorbent for removing Cu (II), Micropor. Mesopor. Mater. (2016) [url:http://www.sciencedirect.com/science/article/pii/S1387181116302189]

1172 Jia-Ling Liao, Yun Chi, Jin-Yun Wang, et al., Pt(II) Phosphors Featuring Both Dicarbene and Functional Biazolate Chelates: Synthesis, Luminescent Properties, and Applications in Organic Light-Emitting Diodes, Inorg. Chem. (2016) [url:http://pubs.acs.org/doi/full/10.1021/acs.inorgchem.6b00097]

1173 Qiangli Zhao, Ning Liu, Bozhou Wang, Wenliang Wang, A study of solvent selectivity on the crystal morphology of FOX-7 via a modified attachment energy model, RSC Adv., 6, 59784 (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/ra/c6ra07129e]

1174 Choon Wee Kee A, Ming Wah Wong, Pentanidium-Catalyzed Asymmetric Phase-Transfer Conjugate Addition: Prediction of Stereoselectivity via DFT Calculations and Docking Sampling of Transition States, and Origin of Stereoselectivity, Aust. J. Chem. (2016) [url:http://www.publish.csiro.au/paper/CH16225.htm]

1175 Mohammad Khavani, Mohammad Izadyar, Aliyeh Mehranfar, Content loaded within last 14 days A DFT study on the kinetics and mechanism of cyclodiglycine thermal decomposition in the gas phase, Prog. React. Kinet. Mec., 41, 205 (2016) [url:http://www.ingentaconnect.com/contentone/stl/prk/2016/00000041/00000002/art00011]

1176 Cheng Hou, Zhihan Zhang, Cunyuan Zhao, Zhuofeng Ke, DFT Study of Acceptorless Alcohol Dehydrogenation Mediated by Ruthenium Pincer Complexes: Ligand Tautomerization Governing Metal Ligand Cooperation, Inorg. Chem. (2016) [url:http://pubs.acs.org/doi/full/10.1021/acs.inorgchem.6b00723]

1177 Zhitao Qi, Wei Xu, Fancui Meng, et al., Cloning and Expression of β-Defensin from Soiny Mullet (Liza haematocheila), with Insights of its Antibacterial Mechanism, Plos One (2016) [url:http://journals.plos.org/plosone/article%3Fid%3D10.1371/journal.pone.0157544]

1178 Cao Jingsi, Chen Feiwu, Theoretical study on the correlation of the experimental nucleo-philic and electrophilic reaction rates of aromatic compounds with the prediction results of theoretical methods, Chinese J. Org. Chem. (2016) [url:http://sioc-journal.cn/Jwk_yjhx/CN/abstract/abstract345577.shtml]

1179 Guo-Jin Cao, Shengjie Lu, Hong-Guang Xu, et al., Structures and Electronic Properties of B2Si6-/0/+: Anion Photoelectron Spectroscopy and Theoretical Calculations, RSC Adv. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/ra/c6ra08251c]

1180 Kaili Zhu, Leyan Liu, Geng Zhiyuan, Theoretical study on the structure-property relationship of D-A-π-A typed dye-sensitized solar cells: π-bridge and the side alkyl chain, Can. J. Chem. (2016) [url:http://www.nrcresearchpress.com/doi/abs/10.1139/cjc-2016-0156#.V3KuzvlUlIM]

1181 Mojtaba Alipour, Parisa Fallahzadeh, First principles optimally tuned range-separated density functional theory for prediction of phosphorus–hydrogen spin–spin coupling constants, Phys. Chem. Chem. Phys. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/cp/c6cp02648f]

1182 Yan Feng, Chan Kyung Kim, MP2 Study on the Selectivity of Gold Catalysis with Alkene and Furan Activation, Comput. Theor. Chem. (2016) [url:http://www.sciencedirect.com/science/article/pii/S2210271X16302353]

1183 Shuchang Luo, Yajie Chen, Kun Wu, et al., Application of Graphical Representation in Inorganic and Analytical Chemistry Teaching, University Chemistry (2016) [url:http://www.dxhx.pku.edu.cn/CN/abstract/abstract12382.shtml]

1184 Nasrina Parvin, Shiv Pal, Vallyanga Chalil Rojisha, et al., Comparing Nucleophilicity of Heavier Heteroleptic Amidinato-Amido Tetrelylenes: An Experimental and Theoretical Study, ChemistrySelect, 1, 1991 (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/slct.201600656/full]

1185 Runqiang Liu, Ning Zhao, Fengxia Yang, et al., Structures and enhanced third-order nonlinear optical performance of four complexes investigated by thin film Z-scan technique, Transition Met. Chem. (2016) [url:http://link.springer.com/article/10.1007/s11243-016-0074-z]

1186 Roghayeh Roghayeh Majdan‒Cegincara, Rahim Ghadari, Rahim Hosseinzadeh-Khanmiri, A Computational Study on the Stability of Dapdiamide D Conformers, Phys. Chem. Res., 4, 567 (2016) [url:http://www.physchemres.org/article_15736.html]

1187 Peng Jin, Chang Liu, Qinghua Hou, et al., Scandium Carbides/Cyanides in Boron Cage: Computational Prediction of X@B80 (X = Sc2C2, Sc3C2, Sc3CN and Sc3C2CN), Phys. Chem. Chem. Phys. (2016) [url:http://pubs.rsc.org/is/content/articlehtml/2016/cp/c6cp02884e]

1188 Jianzhong Fan, Lili Lin, Chuankui Wang, Modulating excited state properties of thermally activated delayed fluorescence molecules by tuning the connecting pattern, Theor. Chem. Acc., 135, 169 (2016) [url:http://link.springer.com/article/10.1007/s00214-016-1928-3]

1189 Xiaoli Wang, Yongcheng Wang, Shuang Li, et al., Theoretical Study on the Reaction Mechanism of Ti with CH3CN in the Gas Phase, J. Phys. Chem. A (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpca.6b04733]

1190 Efthymios I. Ioannidis, Terry Z. H. Gani, Heather J. Kulik, molSimplify: A toolkit for automating discovery in inorganic chemistry, J. Comp. Chem. (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/jcc.24437/full]

1191 Jonathan F. Kucharyson, Jason R. Gaudet, Brian M. Wyvratt, Levi T. Thompson, Characterization of Structural and Electronic Transitions During Reduction and Oxidation of Ruthenium Acetylacetonate Flow Battery Electrolytes Using X-Ray Absorption Spectroscopy, ChemElectroChem (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/celc.201600360/full]

1192 Mehdi D. Esrafili, Zakiyeh Amiri, Fatemeh Shankal, Strong cooperative effects between π-hole and dihydrogen bonds interactions: a computational study, Mol. Phys. (2016) [url:http://www.tandfonline.com/doi/abs/10.1080/00268976.2016.1203037]

1193 Yongxing Tang, Chunlin He, Lauren A. Mitchell, et al., Small Cation-Based High-Performance Energetic Nitraminofurazanates, Chem. Eur. J., 22, 1 (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/chem.201602171/full]

1194 Yan Xie, Liang Han, Cheng-Sheng Ge, et al., Novel organic dye sensitizers containing fluorenyl and biphenyl moieties for solar cells, Chinese Chem. Lett. (2016) [url:http://www.sciencedirect.com/science/article/pii/S1001841716302017]

1195 Turbasu Sengupta and Sourav Pal, Radical Attached Aluminum Nanoclusters: An Alternative Way for Cluster Stabilization, Phys. Chem. Chem. Phys. (2016) [url:http://pubs.rsc.org/is/content/articlehtml/2016/cp/c6cp03601e]

1196 Zhiyan Wu, Kama Huang, Xiaoyu Kuang, Dielectric properties of pyridine–ethanol mixtures: density functional theory and experiments, RSC Adv., 6, 66007-66010 (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/ra/c6ra11038j]

1197 Mei-Yu Yeh, Ching-Ting Huang, Tsung-Sheng Lai, et al., The Effect of Peptide Sequences on Supramolecular Interactions of Naphthaleneimide/Tripeptide Conjugates, Langmuir (2016) [url:http://pubs.acs.org/doi/10.1021/acs.langmuir.6b01809]

1198 Jianzhong Fan, Xin Wang, Lili Lin, Chuankui Wang, Efficient modulation of optical and electrical properties of X-shaped thermally activated delayed fluorescence emitters by substitution, J. Mol. Model., 22, 173 (2016) [url:http://link.springer.com/article/10.1007/s00894-016-3047-4]

1199 Liezel Labrador Estrella, Mannix Padayhag Balanay, Dong Hee Kim, The Effect of Donor Group Rigidification on the Electronic and Optical Properties of Arylamine-Based Metal-Free Dyes for Dye-Sensitized Solar Cells: A Computational Study, J. Phys. Chem. A (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpca.6b03271]

1200 Sarah N. Spisak, Jingbai Li, Andrey Yu. Rogachev, et al., From Corannulene to Indacenopicene: Effect of Carbon Framework Topology on Aromaticity and Reduction Limits, Organometallics (2016) [url:http://pubs.acs.org/doi/full/10.1021/acs.organomet.6b00395]

1201 AMAR BAHADUR G C, RAJENDRA PARAJULI, C2H5OH⋯HX (X=OH, SH, F) interactions: Is there a carbon bond? J. Chem. Sci. (2016) [url:http://link.springer.com/article/10.1007/s12039-016-1126-9]

1202 Junming Wang, Zhishan Su, Na Yang, Changwei Hu, Mechanistic Study on Asymmetric Carbonyl-Ene Reaction between Alkyl Enol Ethers and Isatin Catalyzed by N, N'-dioxide-Mg(OTf)2 Complex, J. Org. Chem. (2016) [url:http://pubs.acs.org/doi/10.1021/acs.joc.6b01071]

1203 Yan-Hong Lu, Rui-Rui Liu, Kai-Li Zhu, et al., Theoretical study on the application of double-donor branched organic dyes in dye-sensitized solar cells, Mater. Chem. Phys. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0254058416304746]

1204 Daniel Tofan, François P. Gabbaï, Fluorinated Antimony(V) Derivatives: Strong Lewis Acidic Properties and Application to the Complexation of Formaldehyde in Aqueous Solutions, Chem. Sci. (2016) [url:http://pubs.rsc.org/en/Content/ArticleLanding/2016/SC/C6SC02558G#!divAbstract]

1205 Shuai Zhang, Yu Zhang, Zhiwen Lu, et al., Probing the structures, stabilities, and electronic properties of neutral and charged carbon-doped lithium CLi n μ (n = 2–20, μ = 0, ±1) clusters from unbiased CALYPSO method, J. Mater. Sci. (2016) [url:http://link.springer.com/article/10.1007/s10853-016-0189-9]

1206 Daniel Hernández-Valdés, Zalua Rodríguez-Riera, Alicia Díaz-García, et al., Influence of the chelator structures on the stability of Re and Tc tricarbonyl complexes with iminodiacetic acid tridentate ligands: a computational study, J. Mol. Model., 22, 179 (2016) [url:http://link.springer.com/article/10.1007/s00894-016-3043-8]

1207 Ye Tao, Lijia Xu, Zhen Zhang, et al., Achieving Optimal Self-Adaptivity for Dynamic Tuning of Organic Semiconductors through Resonance Engineering, J. Am. Chem. Soc. (2016) [urlLhttp://pubs.acs.org/doi/10.1021/jacs.6b05042]

1208 Alexander V. Belyakov, Kirill O. Nikolaenko, Pavel B. Davidovich, et al., Molecular structure of gaseous isatin as studied by electron diffraction and quantum chemical calculations, J. Mol. Struct. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0022286016307050]

1209 Mehdi D. Esrafili, Fariba Mohammadian-Sabet, Mohammad Solimannejad, Single-electron aerogen bonds: Do they exist? Chem. Phys. Lett. (2016) [url:http://www.sciencedirect.com/science/article/pii/S000926141630505X]

1210 Lynn Groß, Carmen Herrmann, GenLocDip: A Generalized Program to Calculate and Visualize Local Electric Dipole Moments, J. Comp. Chem. (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/jcc.24420/full]

1211 Masoumeh Mousavi, Farideh Pahlavan, Daniel J. Oldham, et al., Multi-Scale Investigation of Oxidative Aging in Bio-Modified Asphalt Binder, J. Phys. Chem. C (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpcc.6b05004]

1212 Sirous Yourdkhani, Michał Chojecki, Michal Hapka, Tatiana Korona, On the Interaction of Boron-Nitrogen Doped Benzene Isomers with Water, J. Phys. Chem. A (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpca.6b05248]

1213 Mojgan Jalili, First Principal and QM/MM Study of Dopamine Adsorption on Single Wall Carbon Nano Tubes and Single Wall Boroan Nitride Nano Tubes, 32, 1589 (2016) [url:http://www.orientjchem.org/vol32no3/first-principal-and-qmmm-study-of-dopamine-adsorption-on-single-wall-carbon-nano-tubes-and-single-wall-boroan-nitride-nano-tubes/]

1214 Junhao Jiang, Hui Zhou, Qihua Jiang, Ping Deng, Theoretical studies on the electronic structures and oxygen carrying functions of TPPFe(II) and L-Thr-TPPFe(II), J. Sichuan Univ., 53, 367 (2016) [url:http://www.cnki.com.cn/Article/CJFDTotal-SCDX201602020.htm]

1215 Qianhui Xu, Chang Liu, LeYang, et al., Computational investigation on MBn (M = Li-Cs, Be-Ba, Sc-La and Ti; n = 28 and 38), J. Mol. Model., 22, 184 (2016) [url:http://link.springer.com/article/10.1007/s00894-016-3055-4]

1216 Jian-zhong Fan, Shuai Qiu, Li-li Lin, Chuan-kui Wang, First-Principles Investigation on Triazine based Thermally Activated Delayed Fluorescence Emitters, Chin. J. Chem. Phys., 29, 291 (2016) [url:http://scitation.aip.org/content/cps/journal/cjcp/29/3/10.1063/1674-0068/29/cjcp1508181]

1217 Qun-Yan Wu, Cong-Zhi Wang, Jian-Hui Lan, et al., Theoretical insight into the binding affinity enhancement of serine with the uranyl ion through phosphorylation, RSC Adv., 6, 69773-69781 (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/ra/c6ra14906e]

1218 Manas Ghara, Sudip Pan, Anand Kumar, et al., Structure, stability, and nature of bonding in carbon monoxide bound inline image complexes (E = group 14 element; X = H, F, Cl, Br, I), J. Comp. Chem. (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/jcc.24446/abstract]

1219 Stability of functionalized corannulene cations [R-C20H10]+: An influence of the nature of R-Group, J. Comp. Chem. (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/jcc.24444/full]

1220 Mehdi Shakourian-Fard, Zahra Jamshidi, Ganesh Kamath, Surface Charge Transfer Doping of Graphene Nano-Flakes Containing Double-Vacancy (5-8-5) and Stone-Wales (55-77) Defects via Molecular Adsorption, ChemPhysChem (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/cphc.201600614/full]

1221 Qiao-Zhi Li, Jia-Jia Zheng, Ling He, et al., Stabilization of a Chlorinated #4348C66:C2v Cage by Encapsulating Monometal Species: Coordination between Metal and Double Hexagon-Condensed Pentalenes, Inorg. Chem. (2016) [url:http://pubs.acs.org/doi/full/10.1021/acs.inorgchem.6b01134]

1222 Zhenlei song, Zubao Gan, Zhiwen Chu, et al., Tunable Reactivity of Geminal Bis(silyl) Enol Derivatives Leading to Selective exo-IEDDA or Sakurai Allylation with β,γ-Unsaturated Ketoester, Chem. Commun. (2016) [url:http://pubs.rsc.org/is/content/articlehtml/2016/cc/c6cc04593f]

1223 Juan Wang, Shikun Li, Zhenchao Zhao, et al., Density Functional Theory Study of CO2 Adsorption in Amine-Functionalized Carbonaceous Materials, Acta Phys.-Chim. Sin., 32, 1666 (2016) [url:http://www.whxb.pku.edu.cn/full/WHXB20160707_EN.htm]

1224 Shaoze Zhang, Guimin Wang, Yunxiang Lu, et al., The Interactions Between Imidazolium-Based Ionic Liquids and Stable Nitroxide Radical Species: A Theoretical Study, J. Phys. Chem. A (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpca.6b05770]

1225 Kong-qiu Hu, Liuzheng Zhu, Cong-Zhi Wang, et al., Novel Uranyl Coordination Polymers Based on Quinoline-Containing Dicarboxylate by Altering Auxiliary Ligands: From 1D Chain to 3D Framework, Cryst. Growth Des. (2016) [url:http://pubs.acs.org/doi/10.1021/acs.cgd.6b00429]

1226 Pawel Szarek, Capacitance, the Next of Kin to Chemical Softness and Density of States, an Unexpected Perk of Being the “Middle Child”, J. Phys. Chem. C (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpcc.6b03752]

1227 Yan Qiao, Wanjing Yang, Donghui Wei, Junbiao Chang, Theoretical investigations toward TMEDA-catalyzed [2 + 4] annulation of allenoate with 1-aza-1,3-diene: mechanism, regioselectivity, and role of the catalyst, RSC Adv., 6, 70723 (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/ra/c6ra09507k]

1228 Rahim Ghadari, In silico study to evaluate the governing criteria in the BF3 catalyzed Diels-Alder reaction. Comput. Theor. Chem. (2016) [url:http://www.sciencedirect.com/science/article/pii/S2210271X16302699]

1229 Erika N. Bentz, Alicia B. Pomilio, Rosana M. Lobayan, Z-Isomers of (4α→6″, 2α→O→1″)-phenylflavan substituted with R′=R=OH. Conformational properties, electronic structure and aqueous solvent effects, J. Mol. Model., 22, 187 (2016) [url:http://link.springer.com/article/10.1007/s00894-016-3034-9]

1230 Haibin Wang, Wenjing Shi, Fude Ren, Yingxin Tan, Does HF prefer to be attached to X or M of XHHM (X = F, Cl, Br; M = Li, Na, K) system? A B3LYP and MP2 theoretical investigation into cooperativity effect Ind. J. Chem., 55A, 769 (2016) [url:http://nopr.niscair.res.in/handle/123456789/35065]

1231 Chengqian Yuan, Pan An, Jing Chen, et al., Unraveling weak interactions in aniline-pyrrole dimer clusters, Sci. China Chem. (2016) [url:http://link.springer.com/article/10.1007/s11426-016-0105-8]

1232 Juan-Ramón Salazar-Cano, Alfredo Guevara García, Rubicelia Vargas, et al., Hydrogen bonds in methane-water clusters, Phys. Chem. Chem. Phys. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/cp/c6cp04086a]

1233 Qing-Qing Pan, Shuang-Bao Li, Yong Wu, et al., A Comparative Study of a Fluorene-based Non-fullerene Electron Acceptor and PC61BM in Organic Solar Cell-at Quantum Chemical Level, RSC Adv. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/ra/c6ra08364a]

1234 Hong Zhong, Caiping Liu, Hanghui Zhou, et al., Prefunctionalized Porous Organic Polymers: Effective Supports of Surface Palladium Nanoparticles for the Enhancement of Catalytic Performances in Dehalogenation, Chem. Eur. J. (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/chem.201601956/full]

1235 Xiaoqing Lu, Yang Shao, Ke Li, et al., Role of functionalized acceptors in heteroleptic bipyridyl Cu(I) complexes for dye-sensitized solar cells, Electron. Mater. Lett. (2016) [url:http://link.springer.com/article/10.1007/s13391-016-6035-z]

1236 Sabrina Bianchi, Marco Bortoluzzi, Valter Castelvetro, et al., The Reactivity of Tungsten Hexachloride with Tetrahydrofuran and 2-Methoxyethanol, Polyhedron (2016) [url:http://www.sciencedirect.com/science/article/pii/S0277538716303217]

1237 Junhong Wu, Jianzhong Liu, Shao Yuan, et al., A theoretical investigation on non-covalent interactions between low-rank coal and water, Energy Fuels (2016) [url:http://pubs.acs.org/doi/10.1021/acs.energyfuels.6b01377]

1238 Bao Zha, Meiqiu Dong, Xinrui Miao, et al., Controllable Orientation of Ester-Group-Induced Intermolecular Halogen Bonding in a 2D Self-Assembly, J. Phys. Chem. Lett., 7, 3164 (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpclett.6b01508]

1239 Huangjie Lu, Yaxing Wang, Congzhi Wang, et al., Two-Dimensional Inorganic Cationic Network of Thorium Iodate Chloride with Unique Halogen–Halogen Bonds, Inorg. Chem. (2016) [url:http://pubs.acs.org/doi/full/10.1021/acs.inorgchem.6b01110]

1240 Jiahui Liu, Yiying Zheng, Ying Liu, et al., Mechanistic insight on (E)-methyl 3-(2-aminophenyl)acrylate cyclization reaction by multicatalysis of solvent and substrate, J. Comput. Chem. (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/jcc.24463/full]

1241 Pallavi Gogoi, Uttam Mohan, Manash Protim Borpuzari, et al., UV-Visible Spectroscopy and Density Functional Study of Solvent Effect on Halogen Bonded Charge-Transfer Complex of 2-Chloropyridine and Iodine Monochloride, Arab. J. Chem. (2016) [url:http://www.sciencedirect.com/science/article/pii/S1878535216301095]

1242 Fuxing Kang, Yangyang Ge, Xiaojie Hu, et al., Understanding the sorption mechanisms of aflatoxin B1 to kaolinite, illite, and smectite clays via a comparative computational study, J. Hazard. Mater., 320, 80 (2016) [url:http://www.sciencedirect.com/science/article/pii/S0304389416307270]

1243 Izaak Fryer-Kanssen, Jonathan Austin, Andrew Kerridge, Topological Study of Bonding in Aquo and Bis(triazinyl)pyridine Complexes of Trivalent Lanthanides and Actinides: Does Covalency Imply Stability? Inorg. Chem. (2016) [url:http://pubs.acs.org/doi/full/10.1021/acs.inorgchem.6b00968]

1244 Insights on the structural and electronic properties of ScCn+, YCn+, LaCn+ (n = 3–6) systems, Theor. Chem. Acc., 135, 212 (2016) [url:http://link.springer.com/article/10.1007/s00214-016-1976-8]

1245 Wei Li, Yanli Zeng, Xiaoyan Li, et al., Insight into the Pseudo π-hole Interactions in the M3H6···(NCF)n (M=C, Si,Ge,Sn,Pb; n=1, 2, 3) Complexes, Phys. Chem. Chem. Phys. (2016) [url:http://pubs.rsc.org/is/content/articlehtml/2016/cp/c6cp03713e]

1246 Zhaoqiang Chen, Guimin Wang, Zhijian Xu, et al., How do Distance and Solvent Affect the Halogen Bonding Involving Negatively Charged Donors? J. Phys. Chem. B (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpcb.6b05027]

1247 Yuji Liu, Jiaheng Zhang, Kangcai Wang, et al., Bis(4-nitraminofurazanyl-3-azoxy)azofurazan and Derivatives: 1,2,5-Oxadiazole Structures and High-Performance Energetic Materials, Angew. Chem. Int. Ed. (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/anie.201606378/full]

1248 Rommel B. Viana, Reactivity, vibrational spectroscopy, internal rotation and thermochemical aspects of methylarsine, Spectrochim. Acta A (2016) [url:http://www.sciencedirect.com/science/article/pii/S1386142516304693]

1249 Fu Tang, Xiaoyu Wang, Chuang Yao, et al., Emission-Tunable Fluorescent Organic Molecule for Specific Cellular Imaging, RSC Adv. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/ra/c6ra13965e]

1250 Ranajit Saha, Sudip Pan, Subhajit Mandal, et al., Noble Gas Supported B3+ Cluster: Formation of Strong Covalent Noble Gas-Boron Bonds, RSC Adv. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/ra/c6ra16188j]
1251 Prolonging the emissive lifetimes of new copper (I) complexes with 3MLCT and 3(-*) state equilibrium: a fluorene moiety used as "energy reservoir", Eur. J. Inorg. Chem. (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/ejic.201600607/full]

1252 Khodayar Gholivand, Kaveh Farshadfar, Mark Roe, et al., Investigation of structure-directing interactions within copper(I) thiocyanate complexes through X-ray analyses and NCI approach, CrystEngComm (2016)[url:http://pubs.rsc.org/en/content/articlehtml/2016/ce/c6ce01339b]

1253 Athanassios C. Tsipis, DFT Challenge of Intermetallic Interactions: From Metallophilicity and Metallaromaticity to Sextuple Bonding, Coord. Chem. Rev. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0010854516302314]

1254 Julia I. Schweizer, Lioba Meyer, Andor Nadj, et al., Unraveling the Amine-Induced Disproportionation Reaction of Perchlorinated Silanes—A DFT Study, Chem. Eur. J. (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/chem.201602724/full]

1255 Kalle Kolari, Joona Sahamies, Elina Kalenius, et al., Metallophilic interactions in polymeric group 11 thiols, Solid. State Sci. (2016) [url:http://www.sciencedirect.com/science/article/pii/S1293255816300462?np=y]

1256 Pan Yang, Wei Shen, Ming Li, Rongxing He, Exploring the effect of vibronic contributions on light harvesting efficiency of NKX-2587 derivatives through Vibrationally resolved electronic spectra, Spectrochim. Acta A (2016) [url:http://www.sciencedirect.com/science/article/pii/S1386142516304723]

1257 Gabriel J. Buralli, Darío J. R. Duarte, Nélida M. Peruchena, NATURALEZA DE LAS INTERACCIONES Mδ+...δ+C-Oδ- EN CARBONILOS METÁLICOS. UN ESTUDIO BASADO EN LA TOPOLOGÍA DE LA DENSIDAD DE CARGA ELECTRÓNICA Y SU FUNCIÓN LAPLACIANA, Quim. Nova, 39, 676 (2016) [url:http://www.scielo.br/scielo.php?pid=S0100-40422016000600676&script=sci_arttext]

1258 Subrat Kumar Barik, Monojit Ghosal Chowdhury, Susmita De, et al., Extended Sandwich Molecules Displaying Direct Metal-Metal Bonds, Eur. J. Inorg. Chem. (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/ejic.201600888/full]

1259 Jian Zhang, Shuqing Ren, DFT/TDDFT investigation on the chemical reactivities, aromatic properties, and UV–Vis absorption spectra of 1-butoxy-4-methoxybenzenepillar[5]arene constitutional isomers, J. Mol. Model., 22, 209 (2016) [url:http://link.springer.com/article/10.1007/s00894-016-3076-z]

1260 Rundong Zhao, Ruiqin Zhang, A new insight into π−π stacking involving remarkable orbital interactions, Phys. Chem. Chem. Phys. (2016) [url:http://pubs.rsc.org/is/content/articlehtml/2016/cp/c6cp05485d]

1261 Piotr Matczak, Theoretical insight into the interaction between SnX2 (X = H, F, Cl, Br, I) and benzene, J. Mol. Model., 22, 208 (2016) [url:http://link.springer.com/article/10.1007/s00894-016-3053-6]

1262 Dong Yuel Kwon, Geon Hyeong Lee, Young Sik Kim, Theoretical Study of Imidazole Derivatives for Blue Thermally Activated Delayed Fluorescence Emitter, J. Nanosci. Nanotechno. (2016) [url:http://www.ingentaconnect.com/contentone/asp/jnn/2016/00000016/00000010/art00160]

1263 Geon Hyeong Lee, Dong Yuel Kwon, Young Sik Kim, Theoretical Study of Spiro-Thioxanthene-Based Organic Light-Emitting Diode Exhibiting Thermally Activated Delayed Fluorescence, J. Nanosci. Nanotechno. (2016) [url:http://www.ingentaconnect.com/contentone/asp/jnn/2016/00000016/00000010/art00157]

1264 Fenggang Liu, Hongyan Xiao, Huajun Xu, Synthesis of chromophores with ultrahigh electro-optic activity: Rational combination of the bridge, donor and acceptor groups, Dyes. Pigments. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0143720816305149]

1265 Changqing Dai, Yang Yang, Adrian Fisher, et al., Interaction of CO2 with metal cluster-functionalized ionic liquids, J. CO2 Util., 16, 257 (2016) [url:http://www.sciencedirect.com/science/article/pii/S2212982016302281]

1266 H.L. Yu, wenyong wang, Bo Hong, et al., Variational first hyperpolarizabilities of 2,3-naphtho-15-crown-5 ether derivatives with cation-complexing: a potential and selective cation detector, Phys. Chem. Chem. Phys. (2016) [url:http://pubs.rsc.org/is/content/articlehtml/2016/cp/c6cp04577d]

1267 Cheng Bian, Shujuan Wang, Yuhong Liu, et al., The role of non-bond interactions in the glass transition of novolac-type phenolic resin: a molecular dynamics study, Ind. Eng. Chem. Res. (2016) [url:http://pubs.acs.org/doi/10.1021/acs.iecr.6b02136]

1268 Terry Z. H. Gani, Efthymios I Ioannidis, Heather J. Kulik, Computational Discovery of Hydrogen Bond Design Rules for Electrochemical Ion Separation, Chem. Mater. (2016) [url:http://pubs.acs.org/doi/10.1021/acs.chemmater.6b02378]

1269 Eno Ebenso, Lukman Olasunkanmi, Ime Bassey Obot, Adsorption and corrosion inhibition properties of N-{n-[1-R-5-(quinoxalin-6-yl)-4,5-dihydropyrazol-3-yl]phenyl}methanesulfonamides on mild steel in 1 M HCl Experimental and theoretical studies, RSC Adv. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/ra/c6ra11373g]

1270 Mrinal Kanti Si and Bishwajit Ganguly, Computational evidence that hyperconjugative orbital interactions are responsible for the stability of intramolecular Te…O_Te…S non-covalent interactions and comparable to hydrogen bonds in quasi-cyclic systems, New J. Chem. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/nj/c6nj01707j]

1271 Li-Na Xu, Ying Li, Jia-Yuan Liu, et al., Comparative study of hydrogenated and lithiated superhalogens, Chem. Phys. Lett., 661, 94 (2016) [url:http://www.sciencedirect.com/science/article/pii/S0009261416306443]

1272 Yunfan Yang, Jinfeng Zhao, Yongqing Li, Theoretical Study of the ESIPT Process for a New Natural Product Quercetin, Sci. Rep. (2016) [url:http://www.nature.com/articles/srep32152]

1273 Gina M. Chiarella, Chao Feng, Carlos A. Murillo, Qinliang Zhao, Exploring the Intricacies of Weak Interactions in Metal–Metal Bonds Using an Unsymmetrical Carbonyl Precursor and a Triple-Bonded W26+ Paddlewheel, Inorg. Chem. (2016) [url:http://pubs.acs.org/doi/full/10.1021/acs.inorgchem.6b01728]

1274 Cong-Zhi Wang, Qun-Yan Wu, Jian-Hui Lan, et al., Binuclear trivalent and tetravalent uranium halides and cyanides supported by cyclooctatetraene ligands, Radiochimica Acta. (2016) [url:http://www.degruyter.com/abstract/j/ract.ahead-of-print/ract-2016-2615/ract-2016-2615.xml]

1275 Yunsheng Xue, Yuhui Wang, Zhongyan Cao, et al., Computational insight into the cooperative role of noncovalent interactions in the aza‐Henry reaction catalyzed by quininederivatives: mechanism and enantioselectivity, Org. Biomol. Chem. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/ob/c6ob01611a]

1276 Ke Liang, Caijun Zheng, Kai Wang, et al., Theoretical Investigation of the Singlet−Triplet Splittings for Carbazole-Based Thermally Activated Delayed Fluorescence Emitter, Phys. Chem. Chem. Phys. (2016) [url:http://pubs.rsc.org/is/content/articlehtml/2016/cp/c6cp04545f]

1277 Zhengguo Huang, Yuan Yuan, Le Sun, et al., Computational insights into CH3MX (M = Cu, Ag and Au; X = H, F, Cl, Br and I), RSC Adv., 6, 84016 (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/ra/c6ra18033g]

1278 Srobona Sen, Iou-Sheng Ke, François P. Gabbaï, Anion-Controlled Positional Switching of a Phenyl Group about the Dinuclear Core of a AuSb Complex, Inorg. Chem. (2016) [url:http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.6b01290]

1279 Gui-Guang Cheng, Dan Li, Bo Hou, et al., Melokhanines A–J, Bioactive Monoterpenoid Indole Alkaloids with Diverse Skeletons from Melodinus khasianus, J. Nat. Prod. (2016) [url:http://pubs.acs.org/doi/full/10.1021/acs.jnatprod.6b00011]

1280 Guillermo Caballero-García, Moisés Romero-Ortega and Joaquín Barroso-Flores, Reactivity of Electrophilic Chlorine Atoms Due to σ-holes. A Mechanistic Assessment of the Chemical Reduction of the Trichloromethyl Group by Sulfur Nucleophiles, Phys. Chem. Chem. Phys. (2016) [url:http://pubs.rsc.org/is/content/articlehtml/2016/cp/c6cp04321f]

1281 Y.J. Qi, Y.M. Zhao, H.N. Lu, et al., Exploring molecular flexibility and the interactions of Quercetin derivatives in the active site of α-glucosidase using molecular docking and charge density analysis, Comput. Theor. Chem. (2016) [url:http://www.sciencedirect.com/science/article/pii/S2210271X16303395]

1282 Yahui Guo, Xiaoqing Lu, Guixia Li, et al., Theoretical design of push-pull porphyrin dyes with π-bridge modification for dye-sensitized solar cells, J. Photochem. Photobio. A, 332, 232 (2017) [url:http://www.sciencedirect.com/science/article/pii/S1010603016303355]

1283 S. Sarhadinia, A. Ebrahimi, H-bond and dipole-dipole interactions between water and single bondCOOsingle bond functional group in methyl benzoate derivatives: substituent and heteroatom effects, J. Mol. Graph. Model. (2016) [url:http://www.sciencedirect.com/science/article/pii/S1093326316301681]

1284 Shuhai Wang, Yanan Fan, Jun Teng, et al., Nanoreactor Based on Macroporous Single Crystals of Metal-Organic Framework, Small (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/smll.201601873/abstract]

1285 Xiaohong Yuan, Kun Luo, Keqin Zhan, et al., Combinatorial Vibration-Mode Assignment for FTIR Spectrum of Crystalline Melamine: a Strategic Approach towards Theoretical IR Vibrational Calculations of Triazine-Based Compounds, J. Phys. Chem. A (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpca.6b06015]

1286 Teresa Corona, Apparao Draksharapu, Sandeep K. Padamati, et al., Rapid hydrogen and oxygen atom transfer by a high-valent nickel-oxygen species, J. Am. Chem. Soc. (2016) [url:http://pubs.acs.org/doi/10.1021/jacs.6b07544]

1287 G. Subhapriya, S. Kalyanaraman, N. Surumbarkuzhali, et al., Intermolecular hydrogen bonding, structural and vibrational assignments of 2, 3, 4, 5-tetrafluorobenzoic acid using density functional theory, J. Mol. Struct. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0022286016309358]

1288 Yurong Gu, Wenyi Dong, Cheng Lu, Tongzhou LIU, Efficient Reductive Decomposition of Perfluorooctane Sulfonate in a High Photon Flux UV/Sulfite System, Environ. Sci. Technol. (2016) [url:http://pubs.acs.org/doi/10.1021/acs.est.6b03261]

1289 Xin Xin Xia, Xiaoyu Kuang, Cheng Lu, et al., Deciphering the Structural Evolution and Electronic Properties of Magnesium Clusters: a New Aromatic Homonuclear Metal Mg17 Cluster, J. Phys. Chem. A (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpca.6b07322]

1290 Xingbao Wang, Fei Lin, Jingping Qu, et al., DFT Studies on Styrene Polymerization Catalyzed by Cationic Rare-Earth-Metal Complexes: Origin of Ligand-Dependent Activities, Organometallics (2016) [url:http://pubs.acs.org/doi/full/10.1021/acs.organomet.6b00558]

1291 Tuuva Kastinen, Mika Niskanen, Chad Riskom, et al., On Describing the Optoelectronic Characteristics of Poly(benzodithiophene-co-quinoxaline)–Fullerene Complexes: The Influence of Optimally Tuned Density Functionals, Phys. Chem. Chem. Phys. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/cp/c6cp04567g]

1292 Mehdi D. Esrafili, Fariba Mohammadian-Sabet, Parisa Nematollahi, Catalytic decomposition of hydrazine borane over pristine and Al-embedded boron nitride nanotubes: A DFT study, Int. J. Hydrogen Energ. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0360319916325150]

1293 Khanh Do, Mahesh Kumar Ravva, Tonghui Wang, Jean-Luc Bredas, Computational Methodologies for Developing Structure-Morphology-Performance Relationships in Organic Solar Cells: A Protocol Review, Chem. Mater. (2016) [url:http://pubs.acs.org/doi/10.1021/acs.chemmater.6b03111]

1294 Suryanarayanan Chandrasekaran, Karunakar Reddy Pothula, Ulrich Kleinekathöfer, Protein Arrangement Effects on the Exciton Dynamics in the PE555 Complex, J. Phys. Chem. B (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpcb.6b05803]

1295 Marco Bortoluzzi, Cristiana Cesari, Iacopo Ciabatti, Bimetallic Fe–Au Carbonyl Clusters Derived from Collman’s Reagent: Synthesis, Structure and DFT Analysis of Fe(CO)4(AuNHC)2 and [Au3Fe2(CO)8(NHC)2]−, J. Clust. Sci. (2016) [url:http://link.springer.com/article/10.1007/s10876-016-1073-0]

1296 Rosana M. Lobayan, Roberto C. Bochicchio, Carlos P
erez del Valle, Depicting electronic distributions from accurate computational first principles: On the relationship between the complex patterns of bonding interaction and the back-donation phenomenon, Int. J. Quantum Chem. (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/qua.25285/abstract]
Note: This article evidently uses Multiwfn to plot plane maps, but Multiwfn was not cited by them.

1297 Ivana Troppová, Lenka Matějová, Lenka Kuboňová, et al., The aspects of molecular dimensions and porous structure of activated carbons for sorption of xylene and isooctane, Chem. Eng. Tech. (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/ceat.201500675/full]

1298 Lakshmipriya Anamalagundam and Nagarajarao Suryaprakash, Two and Three Centered Hydrogen Bonds Involving Organic Fluorine Stabilize Conformations of Hydrazide Halo Derivatives: NMR, IR, QTAIM, NCI and Theoretical Evidence, J. Phys. Chem. A (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpca.6b06362]

1299 Shuang-Bao Li, Dong-Mei Gu, Ji Zhang, et al., Theoretical design and characterization of high-efficiency organic dyes with different electron-withdrawing groups based on C275 toward dye-sensitized solar cells, New J. Chem. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/nj/c6nj01731b]

1300 Mehdi D. Esrafili, Esmail Vessally, A theoretical evidence for cooperative enhancement in aerogen-bonding interactions: Open-chain clusters of KrOF2 and XeOF2, Chem. Phys. Lett., 662, 80 (2016) [url:http://www.sciencedirect.com/science/article/pii/S0009261416307102]

1301 Fuxing Kang, Qian Wang, Weijun Shou, et al., Alkali–earth metal bridges formed in biofilm matrices regulate the uptake of fluoroquinolone antibiotics and protect against bacterial apoptosis, Environ. Pollut. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0269749116312593]

1302 Ji-Chuang Hu, Lin-Lin Xu, Xiao-Yu Hou, et al., On the Origin of the Different Reactivity of the Triatomic Anions HMoN‒ and ZrNH‒ toward Alkane - Compositions of the Active Orbitals, J. Phys. Chem. A (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpca.6b08303]

1303 Jiao Gao, Nathan A. Seifert, Javix Thomas, et al., Structure and internal rotation dynamics of the acetone-neon complex studied by microwave spectroscopy, J. Mol. Struct. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0022285216302132]

1304 Daobin Zhang, Congbin Fan, Chunhong Zheng, Shouzhi Pu, A new dithienylethene dimer with terminal tertiary amine redox centers: Electrochemical, UV-vis-NIR spectral and electronic transfer charges induced by a stepwise photochromic process, Dyes. Pig. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0143720816307185]

1305 Prakash L. Verma, Libero J. Bartolotti, Shridhar P. Gejji, Probing Molecular Interactions in Functionalized Asymmetric Quaternary Ammonium Based Dicationic Ionic Liquids, J. Phys. Chem. A (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpca.6b07337]

1306 MANAS GHARA, SUDIP PAN, JYOTIRMOY DEB, et al., A computational study on structure, stability and bonding in Noble Gas bound metal Nitrates, Sulfates and Carbonates (Metal = Cu, Ag, Au), J. Chem. Sci. (2016) [url:http://link.springer.com/article/10.1007/s12039-016-1150-9]

1307 Dao-Bin Zhang, Jin-Yun Wang, Denis Jacquemin, Zhong-Ning Chen, Spectroscopic and Electrochemical Properties of Ruthenium Complexes with Photochromic Triarylamine-Dithienylethene-Acetylide Ligands, Inorg. Chem. Front. (2016) [url:http://pubs.rsc.org/en/content/articlelanding/2016/qi/c6qi00175k/]

1308 Chengxi Zhao, Yunxiang Lu, Guimin Wang, Weiliang Zhu, Cation-anion radical interactions between halopyridinium cations and metal dithiolene complexes [M(C2S2)2CN]−•: A theoretical study of halogen bonds in conducting or magnetic molecular materials, Int. J. Quantum Chem. (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/qua.25293/full]

1309 Aniruddha Ganguly, Bijan K. Paul, Soumen Ghosh, Nikhil Guchhait, Methanol-mediated excited-state double proton transfer in 1H-pyrrolo[3,2-h]quinoline: Concerted or Sequential Mechanism? Comput. Theor. Chem., 1095, 65 (2016) [url:http://www.sciencedirect.com/science/article/pii/S2210271X16303619]

1310 Chokkapu Eswara Rao, Subrat Kumar Barik, K. Yuvaraj, et al,. Reactivity of CS2 – Syntheses and Structures of Transition-Metal Species with Dithioformate and Methanedithiolate Ligands, Eur. J. Inorg. Chem. (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/ejic.201600823/pdf]

1311 Abolfazl Azizi, Ali Ebrahimi, The X−···benzohydrazide complexes: the interplay between anion-π and H-bond interactions, Struct. Chem. (2016) [url:http://link.springer.com/article/10.1007/s11224-016-0839-1]

1312 Hossein Sabet-Sarvestani, Hossein Eshghi, Mohammad Izadyar, A theoretical study on the efficiency and role of guanidines-based organic superbases on carbon dioxide utilization in quinazoline-2,4(1H, 3H)-diones synthesis, Struct. Chem. (2016) [url:http://link.springer.com/article/10.1007/s11224-016-0842-6]

1313 Murugan Lalitha, Shivaraja Selva Mahadevan, Senthilkumar Lakshmipathi, Improved lithium adsorption in boron- and nitrogen-substituted graphene derivatives, J. Mater. Sci. (2016) [url:http://link.springer.com/article/10.1007/s10853-016-0378-6]

1314 M. Di Paolo, M. L. Bossi, R. Baggio and S. A. Suarez, Two rhodamine 6G derivative compounds: a structural and fluorescence single-crystal study, Acta Cryst., B72 (2016) [url:http://scripts.iucr.org/cgi-bin/paper?eb5049]

1315 S. A. Suarez, F. Muller, M. E. Gutiérrez Suburu, A. Fonrouge, R. F. Baggio and F. D. Cukiernik, Br...Br and van der Waals interactions along a homologous series: crystal packing of 1,2-dibromo-4,5-dialkoxybenzenes, Acta Cryst., B72 (2016) [url:http://scripts.iucr.org/cgi-bin/paper?lo5009]

1316 A. N. Isaev, O–H···C hydrogen bond in the methane–water complex, Russ. J. Phys. Chem. A, 90, 1978 (2016) [url:http://link.springer.com/article/10.1134/S0036024416100150]

1317 T. Karthick, Poonam Tandon, Swapnil Singh, et al., Characterization and intramolecular bonding patterns of busulfan: Experimental and quantum chemical approach, Spectrochim. Acta A (2016) [url:http://www.sciencedirect.com/science/article/pii/S1386142516305492]

1318 Wenjuan Wang, Xiehuang Sheng, Shaolong Zhang, et al., Theoretical Characterization of the Conformational Feature for Unnatural Oligonucleotide Containing a Six Nucleotide Genetic Alphabet, Phys. Chem. Chem. Phys. (2016) [url:http://pubs.rsc.org/is/content/articlehtml/2016/cp/c6cp05594j]

1319 Wei-Lu Ding, Xing-Liang Peng, Ze-Sheng Li, Influence of oligothiophene-functionalized co-sensitizer on the electron injection efficiency for multiple dye-TiO2 interface, Org. Electron., 38, 384 (2016) [url:http://www.sciencedirect.com/science/article/pii/S1566119916303950]

1320 Maria Maria, Javed Iqbal, Khurshid Ayub, Theoretical Study on Non Linear Optical Properties of Alkali Metal (Li, Na, K) Doped Aluminum Nitride Nano-cages, RSC Adv. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/ra/c6ra21797d]

1321 Yongxing Tang, Haixiang Gao, Gregory H. Imler, Energetic dinitromethyl group functionalized azofurazan and its azofurazanates, RSC Adv. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/ra/c6ra22007j]

1322 Ming Li, Hui Zhang, Yan Zhang, et al., Facile synthesis of benzothiadiazole-based chromophores for enhanced performance of second-order nonlinear optical materials, J. Mater. Chem. C (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/tc/c6tc02964g]

1323 Abolfazl Shiroudi, Ehsan Zahedi, Understanding the kinetics of thermal decomposition of 2,3-epoxy-2,3-dimethylbutane using RRKM theory, RSC Adv. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/ra/c6ra21963b]

1324 Fengying Zhang, Pei Yu, Wei Shen, Ming Li, Rongxing He, Comparison of p-type sensitizers with different electron-induced effects in dye-sensitized solar cells: A theoretical investigation, Comput. Theor. Chem., 1095, 118 (2016) [url:http://www.sciencedirect.com/science/article/pii/S2210271X16303723]

1325 Yujie Dai, Tongcun Zhang, Piao Yingai, et al., Computational study on fused five membered heterocyclic compounds containing tertiary oxygen, J. Mol. Struct. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0022286016309966]

1326 Mannix P. Balanay, Kyu-Seok Choi, Sang Hee Lee, Experimental and theoretical analysis of organic dyes having a double D-π-A configurations for dye-sensitized solar cells, Spectrochim. Acta A (2016) [url:http://www.sciencedirect.com/science/article/pii/S1386142516305388]

1327 Jie Zhao, Bing Xu, Wenjie Yu, Xuefeng Wang, Silicon Tetrahydroborate and Silylene Dihydroborate with Interelement B–H–Si and B═Si Bonds, Organometallics (2016) [url:http://pubs.acs.org/doi/full/10.1021/acs.organomet.6b00368]

1328 Caibin Zhao, Hongguang Ge, Lingxia Jin, et al., Theoretical investigation on exciton-dissociation and charge-recombination processes of PC61BM-PTDPPSe interface, J. Mol. Model., 22, 241 (2016) [url:http://link.springer.com/article/10.1007/s00894-016-3117-7]

1329 Sudip Pan, Manas Ghara, Sreyan Ghosh, Pratim K. Chattaraj, Noble Gas Bound Beryllium Chromate and Beryllium Hydrogen Phosphate: A Comparison with Noble Gas Bound Beryllium Oxide, RSC Adv. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/ra/c6ra20232b]

1330 Jin Chen, Teng Teng, Liju Kang, Highly Efficient Thermally Activated Delayed Fluorescence in Dinuclear Ag(I) Complexes with a Bis-Bidentate Tetraphosphane Bridging Ligand, Inorg. Chem. (2016) [url:http://pubs.acs.org/doi/full/10.1021/acs.inorgchem.6b00068]

1331 Yin-Yin Sun, Jin-Feng Li, Fu-Qiang Zhou, et al., Probing the potential of halogen-free superhalogen anions forming effective electrolyte of Li-ion battery. A theoretical prospect from combined ab initio and DFT study, Chem. Phys. Phys. Chem. (2016) [url:http://pubs.rsc.org/-/content/articlehtml/2016/cp/c6cp05871j]

1332 Enxian Yuan, Li Wang, Xiangwen Zhang, et al., Density Functional Theory Analysis of Anthraquinone Derivative Hydrogenation over Palladium Catalyst, ChemPhysChem (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/cphc.201600874/full]

1333 Aymard Didier Tamafo Fouegue, Ghogomu Julius Numbonui, Désiré Bikélé Mama, et al., Structural and Antioxidant Properties of Compounds obtained from Fe2+ Chelation by Juglone and Two of its Derivatives: DFT, QTAIM and NBO Studies, Bioinorg. Chem. Appl. (2016) [url:https://www.hindawi.com/journals/bca/aip/8636409/]

1334 Yu. V. Nelyubina, I. V. Ananyev, V. V. Novikov, K. A. Lyssenko, Invariom approach to electron density studies of open-shell compounds: the case of an organic nitroxide radical, RSC Adv., 6, 91694 (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/ra/c6ra21365k]

1335 Chengqian Yuan, Haiming Wu, Meiye Jia, et al., A Theoretical Study of Weak Interactions in Phenylenediamine Homodimer Clusters, Phys. Chem. Chem. Phys. (2016) [url:http://pubs.rsc.org/en/Content/ArticleLanding/2016/CP/C6CP04922B]

1336 Geon Hyeong Lee, Dong Yuel Kwon, Young Sik Kim, Content loaded within last 14 days Study of Cyanobenzene Derivatives for Thermally Activated Delayed Fluorescence Emitters, J. Nanosci. Nanotechno., 16, 11453 (2016) [url:http://www.ingentaconnect.com/contentone/asp/jnn/2016/00000016/00000011/art00064]

1337 Dong Yuel Kwon, Geon Hyeong Lee, Young Sik Kim, Theoretical Study of 9,10-Dihydro-9,9-Dimethylacridine and Benzazole Derivative for Blue Thermally Activated Delayed Fluorescence Emitter, J. Nanosci. Nanotechno., 16, 11505 (2016) [url:http://www.ingentaconnect.com/contentone/asp/jnn/2016/00000016/00000011/art00076]

1338 Junhong Wu, Jie Wang, Jianzhong Liu, et al., Moisture removal mechanism of low-rank coal by hydrothermal dewatering: Physicochemical property analysis and DFT calculation, Fuel, 187, 242 (2017) [url:http://www.sciencedirect.com/science/article/pii/S0016236116309334]

1339 Towards N-alkylimidazole-borane-based hypergolic fuels, Chem. Asian J. (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/asia.201601194/full]

1340 Ping Li, Yahui Cui, Chongping Song, Houyu Zhang, A systematic study of phenoxazine-based organic sensitizers for solar cells, Dyes Pigments (2016) [url:http://www.sciencedirect.com/science/article/pii/S0143720816305241]

1341 Ken-peng Song, Fu-de Ren, Shu-hai Zhang, Wen-jing Shi, Theoretical insights into the stabilities, detonation performance, and electrostatic potentials of cocrystals containing α- or β-HMX and TATB, FOX-7, NTO, or DMF in various molar ratios, J. Mol. Model., 22, 249 (2016) [url:http://link.springer.com/article/10.1007/s00894-016-3111-0]

1342 DEEPIKA KATHURIA, MINHAJUL ARFEEN, APOORVA A BANKAR, PRASAD V BHARATAM, Carbene →N+ Coordination Bonds in Drugs: A Quantum Chemical Study, J. Chem. Sci. (2016) [url:http://link.springer.com/article/10.1007/s12039-016-1173-2]

1343 Miao Xie, Fuquan Bai, Hong-Xing Zhang, Yue-Qing Zheng, The influence of inner electric field on the performance of three types of Zn-porphyrin sensitizers in dye sensitized solar cells: A theoretical study, J. Mater. Chem. C (2016) [url:http://pubs.rsc.org/-/content/articlehtml/2016/tc/c6tc02457b]

1344 Yan-Zhen Zheng, Yu Zhou, Qin Liang, et al., Hydrogen-bonding Interactions between Apigenin and Ethanol/Water: A Theoretical Study, Sci. Rep. (2016) [url:http://www.nature.com/articles/srep34647]

1345 Xiaoqin Tang, Xiaorui Liu, Wei Shen, et al., Theoretical Investigations of the Small Molecular Acceptor Materials Based on Oligothiophene - Naphthalene Diimide in Organic Solar Cells, RSC Adv. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/ra/c6ra20619k]

1346 Alexander S. Mikherdov, Mikhail A. Kinzhalov, Alexander S. Novikov, et al., Difference in Energy between Two Distinct Types of Chalcogen Bonds Drives Regioisomerization of Binuclear (Diaminocarbene)PdII Complexes, J. Am. Chem. Soc. (2016) [url:http://pubs.acs.org/doi/10.1021/jacs.6b09133]

1347 P SHYAM VINOD KUMAR, V RAGHAVENDRA, V SUBRAMANIAN, Bader’s Theory of Atoms in Molecules (AIM) and its Applications to Chemical Bonding, J. Chem. Sci. (2016) [url:http://link.springer.com/article/10.1007/s12039-016-1172-3]

1348 Ying Ren, Chao Yan, Jianfeng Jia, Hai-Shun Wu, Theoretical study on the mechanism of palladium-catalyzed sp2 Csingle bondH bond activation using cyano as a directing group, J. Organomet. Chem. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0022328X16304429]

1349 Yan-Zhen Zheng, Yu Zhou, Qin Liang, et al., Theoretical studies on the hydrogen-bonding interactions between luteolin and water: a DFT approach, J. Mol. Model., 22, 257 (2016) [url:http://link.springer.com/article/10.1007/s00894-016-3128-4]

1350 Wenjuan Shen, Yi Mu, Bingning Wang, et al., Enhanced Aerobic Degradation of 4-Chlorophenol with Iron-Nickel Nanoparticles, Appl. Surf. Sci. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0169433216321158]
1351 Guyu Zhang, Yabing Sun, Chunxiao Zhang, Zhongqin Yu, Decomposition of acetaminophen in water by a gas phase dielectric barrier discharge plasma combined with TiO2-rGO nanocomposite: mechanism and degradation pathway, J. Hazard. Mater. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0304389416309050]

1352 Shuang Li, Yong-Cheng Wang, Xiao-Li Wang, Yu-Wei Zhang, Theoretical investigation on activation of ethene by the HNbN− anion in the gas phase, Comput. Theor. Chem., 1096, 74 (2016) [url:http://www.sciencedirect.com/science/article/pii/S2210271X1630408X]

1353 Dmitrii S. Bolotin, Valeria K. Burianova, Alexander S. Novikov, et al., Nucleophilicity of Oximes Based upon Addition to a Nitrilium closo-Decaborate Cluster, Organometallics (2016) [url:http://pubs.acs.org/doi/full/10.1021/acs.organomet.6b00678]

1354 Nyiang Kennet Nkungli, Julius Numbonui Ghogomu, Concomitant effects of transition metal chelation and solvent polarity on the first molecular hyperpolarizability of 4-methoxyacetophenone thiosemicarbazone: A DFT study, J. Theor. Chem. (2016) [url:https://www.hindawi.com/journals/jtc/aip/7909576/]

1355 Gang Sun, Xi-Xin Duan, Xiang-Shuai Liu, et al., Effect of the species and number of heteroatom on the interaction energy and charge transfer between crown ether and alkali metal ions, Struct. Chem. (2016) [url:http://link.springer.com/article/10.1007/s11224-016-0857-z]

1356 Hui Wen, Teng Huang, Yi-Rong Liu, et al., Structure, Temperature Effect and Bonding Order Analysis of Hydrated Bromide Clusters, Chem. Phys. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0301010416303391]

1357 Elaheh Hosseinzadeh, Nasser L. Hadipur, Gholamabbas Parsafar, A Computational investigation on the influence of different π spacer groups in the Bithiazole-based organic dye sensitizers on the short-circuit photocurrent densities of dye-sensitized solar cells, J. Photochem. Photobio. A (2016) [url:http://www.sciencedirect.com/science/article/pii/S1010603016306414]

1358 Esmail Vessally, Mehdi D. Esrafili, Roghaye Nurazar, et al., A DFT study on electronic and optical properties of aspirin-functionalized B12N12 fullerene-like nanocluster, Struct. Chem. (2016) [url:http://link.springer.com/article/10.1007/s11224-016-0858-y]

1359 Donglin Li, Yonggang Yang, Chaozheng Li, Yufang Liu, Unveiling the three-center hydrogen bond dynamic behavior in ground and excited states, J. Lumin., 182, 15 (2016) [url:http://www.sciencedirect.com/science/article/pii/S0022231316307256]

1360 Yunhao Lu, Yanzuo Dong, Xueli Li, Qiang He, The Nitrite-Scavenging Properties of Catechol, Resorcinol, and Hydroquinone: A Comparative Study on Their Nitration and Nitrosation Reactions, Food Sci. (2016) [url:http://onlinelibrary.wiley.com/doi/10.1111/1750-3841.13535/full]

1361 Wenjie Yu, Xing Liu, Bing Xu, et al., Infrared Spectra of Novel NgBeSO2 Complexes (Ng = Ne, Ar, Kr, Xe) in Low Temperature Matrices, J. Phys. Chem. A (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpca.6b08799]

1362 Huiyong Wang, Shuyan Liu, Yuling Zha, et al. The Molecular Origin for the Difficulty in Separation of 5-Hydroxymethylfurfural from Imidazolium Based Ionic Liquids, ACS Sustainable Chem. Eng. (2016) [url:http://pubs.acs.org/doi/10.1021/acssuschemeng.6b01652]

1363 Shiv Pal, Rajarshi Dasgupta, Shabana Khan, Acyclic α-Phosphinoamido-Germylene: Synthesis and Characterization, Organometallics (2016) [url:http://pubs.acs.org/doi/full/10.1021/acs.organomet.6b00689]

1364 Weixia Hu, Zemin Zhang, Wei Shen, et al., Cyclopentadithiophene bridged organic sensitizers with different auxiliary acceptor for high performance dye-sensitized solar cells, Dyes Pigments (2016) [url:http://www.sciencedirect.com/science/article/pii/S0143720816303837]

1365 GHOGOMU Julius Numbonui, Nyiang Kennet Nkungli, A DFT Study Of Some Structural And Spectral Properties Of 4-Methoxyacetophenone Thiosemicarbazone And Its Complexes With Some Transition Metal Chlorides: Potent Antimicrobial Agents, Adv. in Chem. (2016) [url:https://www.hindawi.com/journals/ac/aip/9683630/]

1366 Wen An, Darpandeep Aulakh, Xuan Zhang, et al., Switching of Adsorption Properties in a Zwitterionic Metal-Organic Framework Triggered by Photogenerated Radical Triplets, Chem. Mater. (2016) [url:http://pubs.acs.org/doi/10.1021/acs.chemmater.6b03224]

1367 Lixin Xia, Jing Wang, Caiqing Ma, et al., Charge Distribution Dependent Spectral Analysis of the Oxidized Diferrocenyl-Oligothienylene-Vinylene Molecular Wires, Sci. Rep., 6, 35726 (2016) [url:http://www.nature.com/articles/srep35726]

1368 Xing-Yu Li, Cai-Rong Zhang, Li-Hua Yuan, et al., A comparative study of porphyrin dye sensitizers YD2-o-C8, SM315 and SM371 for solar cells: the electronic structures and excitation-related properties, Eur. Phys. J. D, 70, 211 (2016) [url:http://link.springer.com/article/10.1140/epjd/e2016-70071-3]

1369 Guo-Jun Kang, Chao Song, Xue-Feng Ren, Theoretical Study of Zinc Porphyrin-Based dyes for Dye-Sensitized Solar Cells, J. Photochem. Photobio. A (2016) [url:http://www.sciencedirect.com/science/article/pii/S101060301630586X]

1370 John F. Moxnes, Finn K. Hansen, Tomas L. Jensen, et al., A Computational Study of Density of Some High Energy Molecules, Propell. Explos. Pyrot. (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/prep.201600105/full]

1371 Stefano Menichetti, Riccardo Amorati, Valentina Meoni, et al., Role of Noncovalent Sulfur···Oxygen Interactions in Phenoxyl Radical Stabilization: Synthesis of Super Tocopherol-like Antioxidants, Org. Lett. (2016) [url:http://pubs.acs.org/doi/full/10.1021/acs.orglett.6b02557]

1372 K. Bakthavachalam, K. Yuvaraj, Mohammad Zafar, Sundargopal Ghosh, Reactivity of [M2(μ-Cl)2(cod)2] (M=Ir, Rh) and [Ru(Cl)2(cod)(CH3CN)2] with Na[H2B(bt)2]: Formation of Agostic versus Borate Complexes, Chem. Eur. J. (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/chem.201603480/abstract]

1373 Neha Agnihotri, Computational modelling of panchromatic porphyrins with strong NIR absorptions for solar energy capture, Chem. Phys. Lett., 665, 40 (2016) [url:http://www.sciencedirect.com/science/article/pii/S0009261416308284]

1374 Yue-Hong Yin, Lu Zhang, The Structures and Properties of (AgCl)n(AgCl)n(n =2∼∼13), Comput. Theor. Chem. (2016) [url:http://www.sciencedirect.com/science/article/pii/S2210271X16304273]

1375 Lei Liu, Cui-E Hu, Mei Tang, et al., Ab initio investigation of structure, stability, thermal behavior, bonding, and infrared spectra of ionized water cluster (H2O)6+, J. Chem. Phys., 145, 154307 (2016) [url:http://scitation.aip.org/content/aip/journal/jcp/145/15/10.1063/1.4964860]

1376 Cai-Bin Zhao, Hong-Guang Ge, Qiang Zhang, et al., Theoretical Investigation on Photovoltaic Properties of the BBPQ-PC61BM System, Acta Phys. Chim. Sin., 32, 2503 (2016) [url:http://www.whxb.pku.edu.cn/full/WHXB20161017_EN.htm]

1377 Mahboobeh Balar, Zahra Azizi, Mohammad Ghashghaee, Theoretical identification of structural heterogeneities of divalent nickel active sites in NiMCM-41 nanoporous catalysts, J. Nanostruct. Chem. (2016) [url:http://link.springer.com/article/10.1007/s40097-016-0208-z]

1378 Yong Chen, Jian-Jun Liu, Chang-Rong Fan, et al., The catassembled generation of naphthalene diimide coordination networks with lone pair-π interactions, Sci. China Chem. (2016) [url:http://link.springer.com/article/10.1007/s11426-015-0411-2]

1379 Cercis Morera-Boado, Marco Martínez González, Ramon Alain Miranda-Quintana, et al., Theoretical Study on the Mechanism of the Thermal Retro-Cycloaddition of Isoxazolino-Fullerenes, J. Phys. Chem. A (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpca.6b07297]

1380 Cheng-Gang Li, Jie Zhang, Yu-Quan Yuan, et al., Geometries, stabilities and electronic properties of Copper and Selenium Doped Copper Clusters: Density functional theory study, Physica E (2016) [url:http://www.sciencedirect.com/science/article/pii/S1386947716308955]

1381 Caibin Zhao, Qiang Zhang, Ke Zhou, et al., Theoretical Prediction on Photovoltaic Properties of 4Cl-BPPQ/PC61BM System via Density Functional Theory Calculations, Chin. J. Chem. (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/cjoc.201600350/abstract]

1382 Mostafa Fakhraee, Mohammad Reza Gholami, Effect of Anion and Alkyl Side Chain on Structural and Dynamic Features of Ester Functionalized Ionic Liquids: Confirming Nanoscale Organization, J. Phys. Chem. B (2016) [url:http://pubs.acs.org/doi/full/10.1021/acs.jpcb.6b08874]

1383 Xueling Jin, Pengtang Qi, Huihui Yang, et al., Enhanced hydrogen adsorption on Li-coated B12C6N6, J. Chem. Phys., 164301 (2016) [url:http://scitation.aip.org/content/aip/journal/jcp/145/16/10.1063/1.4964394]

1384 Juan Liu, Huanjiang Wang, Xiaocheng Li, et al., Recyclable magnetic graphene oxide for rapid and efficient demulsification of crude oil-in-water emulsion, Fuel, 189, 79 (2017) [url:http://www.sciencedirect.com/science/article/pii/S0016236116310286]

1385 Zhen Zeng, Elliot R. Bernstein, Photoelectron spectroscopy and density functional theory studies of N-rich energetic materials, J. Chem. Phys. 145, 164302 (2016) [url:http://scitation.aip.org/content/aip/journal/jcp/145/16/10.1063/1.4964944]

1386 Погорельцев А.И., Матухин В.Л., Логинов Н.А, Шмидт Е.В., Шульгин Д.А., РАСПРЕДЕЛЕНИЕ ЭЛЕКТРОННОЙ ПЛОТНОСТИ В ОБЛАСТИ КВАДРУПОЛЬНОГО ЯДРА Cu2 В КОВЕЛЛИНЕ CuS, УДК 539.143.44 (2016) [url:http://www.yalchikconference.ru/media/users/yalchikconference-gmail-com/Proceedings2016/]

1387 Bo Su, Xiuli Feng, Xueyong Guo, Nan Li, Polynitrogen Clusters Encapsulated inside B24N24 Fullerene-like Nanocages: Nanoscale High Energy Materials Studied by Density Functional Theory, Inorg. Chim. Acta (2016) [url:http://www.sciencedirect.com/science/article/pii/S0020169316307708]

1388 M. Hossein Khalilian, Saber Mirzaei Avat Arman Taherpour, The simulation of UV spectroscopy and electronic analysis of temozolomide and dacarbazine chemical decomposition to their metabolites, J. Mol. Model., 22, 270 (2016) [url:http://link.springer.com/article/10.1007/s00894-016-3133-7]

1389 Renato P. Orenha, Letícia R. San Gregorio, Sérgio E. Galembeck, Computational study of the interaction between NO, NO+, and NO− with H2O, J. Mol. Model., 22, 276 (2016) [url:http://link.springer.com/article/10.1007/s00894-016-3148-0]

1390 Debdutta Chakraborty, Pratim Kumar Chattaraj, Possible sequestration of polar gas molecules by superhalogen supported aluminum nitride nanoflakes, J. Mol. Model., 22, 271 (2016) [url:http://link.springer.com/article/10.1007/s00894-016-3153-3]

1391 Hua Zhang, Fuyang Huo, Fenggang Liu, et al., Synthesis and characterization of two novel second-order nonlinear optical chromophores based on julolidine donors with excellent electro-optic activity, RSC Adv., 6, 99743 (2016) [url:http://pubs.rsc.org/en/Content/ArticleLanding/2016/RA/C6RA21814H#!divAbstract]

1392 Xiao-Fei Sun, Zhi-Xiang Zhang, Wei Li, et al., DFT/TD-DFT calculations on the sensing mechanism of a dual response near-infrared fluorescent chemosensor for superoxide anion and hydrogen polysulfides: photoinduced electron transfer, RSC Adv., 6, 104735 (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/ra/c6ra23724j]

1393 Guangzhi He, Hong He, DFT Studies on the Heterogeneous Oxidation of SO2 by Oxygen Functional Groups on Graphene, Phys. Chem. Chem. Phys. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/cp/c6cp06665h]

1394 Juan Crugeiras, Ana Rıios, Halogen transfer through halogen bonds in halogen-bound ammonia homodimers, Phys. Chem. Chem. Phys. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/cp/c6cp06182f]

1395 Huanjiang Wang, Juan Liu, Haiyan Xu, et al., Demulsification of Heavy Oil-in-Water Emulsions by Reduced Graphene Oxide Nanosheets, RSC Adv. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/ra/c6ra18898b]

1396 Yuangang Xu, Cheng Shen, Qiuhan Lin, et al., 1-Nitro-2-trinitromethyl substituted imidazoles: a new family of high performance energetic materials, J. Mater. Chem. A (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/ta/c6ta08831g]

1397 James H. W. LaFortune, Timothy C. Johnstone, Manuel Pérez, et al., Electrophilic phenoxy-substituted phosphonium cations, Dalton Trans. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/dt/c6dt03544b]

1398 Gabriele Albertin, Stefano Antoniutti, Marco Bortoluzzi, et al., Preparation of diazoalkane complexes of iron(II), RSC Adv., 6, 97650 (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/ra/c6ra22051g]

1399 Diego Cortés-Arriagada, Expanding the Environmental Applications of Metal (Al, Ti, Mn, Fe) Doped Graphene: Adsorption and Removal of 1,4-Dioxane, Phys. Chem. Chem. Phys. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/cp/c6cp07311e]

1400 Yang-Yang Xing, Jian-Biao Liu, Ying-Ying Tian, et al., A Computational Mechanistic Study of Redox-neutral Rh(III)-catalyzed C–H Activation Reactions of Arylnitrones with Alkynes: Role of Noncovalent Interactions in Controlling Selectivity, J. Phys. Chem. A (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpca.6b10367]

1401 Reza Behjatmanesh–Ardakani, Motahare Delarami Arab, Abdullah Saleem, et al., NBO - NEDA and AIM Studies on the Interactions between Benzocryptand [222B] and Li+, Na+, K+ and Ca2+, Int. J. Pharm. Sci. Rev. Res., 39 (2016) [url:http://www.globalresearchonline.net/pharmajournal/vol39iss1.aspx]

1402 Bo Lu, Xueying Zhang, Ling Peng Meng, et al., The Pt (II)⋅⋅⋅Cl Interactions: Nature and Strength, Chem. Select. (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/slct.201601230/full]

1403 Meixiu Yang , Wanjian Ding and Dongqi Wang, Characterization of the binding of six actinyls AnO22+/+ (An = U/Np/Pu) with three expanded porphyrins by density functional theory, New. J. Chem. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/nj/c6nj01615d]

1404 Mohammad Khavani, Mohammad Izadyar, Mohammad Reza Housaindokht, Glucose Derivatives Substitution and Cyclic peptide Diameter Effects on the Stability of the Self-Assembled Cyclic Peptide Nanotubes; a Joint QM/MD Study, J. Mol. Graph. Model. (2016) [url:http://www.sciencedirect.com/science/article/pii/S1093326316303448]

1405 Rahul Shukla, Deepak Chopra, Crystallographic and Theoretical Investigation on the Nature and Characteristics of Type I C═S···S═C Interactions, Cryst. Growth Des. (2016) [url:http://pubs.acs.org/doi/10.1021/acs.cgd.6b01530]

1406 Jing Zhang, Zhao Chen, Lan Yang, et al., Elaborately Tuning Intramolecular Electron Transfer Through Varying Oligoacene Linkers in the Bis(diarylamino) Systems, Sci. Rep. (2016) [url:http://www.nature.com/articles/srep36310]

1407 Hongqiang Wang, Li Wang, Rongrong Li, et al., Second-Order Nonlinear Optical Properties of Carboranylated Square-Planar Pt(II) Zwitterionic Complexes: One-/Two- Dimensional Difference and Substituent Effect, J. Phys. Chem. (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpca.6b09797]

1408 Li Xinying, Electron density properties and metallophilic interactions of coinage metal halides M2X2 (M = Cu, Ag and Au, X = F–I): Ab initio calculation, Mater. Res. Exp., 3, 115702 (2016) [url:http://iopscience.iop.org/article/10.1088/2053-1591/3/11/115702/meta]

1409 Mark A. Iron, Alex M. Szpilman, Mechanism of the Copper/TEMPO Catalyzed Aerobic Oxidation of Alcohols, Chem. Eur. J. (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/chem.201604402/full]

1410 Ehsan Zahedi, Majid Mozaffari, Leyla Yousefi, et al., Kinetic and mechanistic study on the pyrolysis of 1,3-dihydroisothianaphthene-2,2-dioxide toward benzocyclobutene using RRKM and BET theories, Chem. Phys. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0301010416308230]

1411 Mei Tang, Cui-E Hu, Zhen-Long Lv, et al., Ab Initio Study of Ionized Water Radical Cation (H2O)8+ in Combination with Particle Swarm Optimization Method, J. Phys. Chem. (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpca.6b09866]

1412 Benteng Song, Yueying Chu, Guangchao Li, et al., Origin of Zeolite Confinement Revisited by Energy Decomposition Analysis, J. Phys. Chem. C (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpcc.6b09059]

1413 Jian Zhang, Jianhong Liu, DFT studies on structural properties and electron density topologies of the iron selenides FemSen (1 ≤ m, n ≤ 4), Russ. J. Phys. Chem. A, 90, 2564 (2016) [url:http://link.springer.com/article/10.1134/S0036024416130094]

1414 Mehdi D. Esrafili, Fariba Mohammadian-Sabet, An ab initio study on anionic aerogen bonds, Chem. Phys. Lett. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0009261416309010]

1415 Xian-He Liu, Zeng-Xia Zhao, Wei Zhang, et al., Theoretical investigation on the spectroscopic properties of furylfulgide with different substituents and design of novel bis-furylfulgimide photochromes, Int. J. Quantum Chem. (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/qua.25327/full]

1416 Xiaorui Liu, Cheng Zhi Huang, Ming Li, Theoretical Investigation on Porphyrin-Based Small Molecules as Donor Materials for Photovoltaic Applications, J. Phys. Chem. C (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpcc.6b09437]

1417 Nannan Liu, Shuang Yu, Yihong Ding, Theoretical study on [3]- and [4]radialene complexes CpM(C2nH2n) (n = 3, 4; M = Sc∼Ni): Special metal-aromatic interaction along with metal-alkene bonds, J. Organomet. Chem., 828, 75 (2016) [url:http://www.sciencedirect.com/science/article/pii/S0022328X16305277]

1418 Qingqing Wang, Peng Li, Tao Gao, Bingyun Ao, Mechanistic aspects of the activation of C–H bond in C2H6 by Th atom: bonding analysis and reaction coefficients, Theor. Chem. Acc., 136, 266 (2016) [url:http://link.springer.com/article/10.1007/s00214-016-2015-5]

1419 Kusum K. Bania, Ankur Kanti Guha, Pradip K. Bhattacharyya, DFT and TDDFT study on cation-π complexes of diboryne (NHC → B ≡ B←NHC), J. Chem. Phys., 145, 184112 (2016) [url:http://scitation.aip.org/content/aip/journal/jcp/145/18/10.1063/1.4967252]

1420 Jia Yuan, Xinping Long, Chaoyang Zhang, Influence of N-oxide Introduction on the Stability of Nitrogen-Rich Heteroaromatic Rings: A Quantum Chemical Study, J. Phys. Chem. A (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpca.6b08852]

1421 Weixia Hu, Pei Yu, Zemin Zhang, et al., Theoretical study of YD2-o-C8-based derivatives as promising sensitizers for dye-sensitized solar cells, J. Mater. Sci. (2016) [url:http://link.springer.com/article/10.1007/s10853-016-0364-z]

1422 Ricardo Vessecchi, Letícia da Silva Borges, Flávio da Silva Emery, et al., Understanding the fragmentation mechanisms of methoxy-, mesyl-, and tosyl-lapachol derivatives by computational chemistry and mass spectrometry analysis, Int. J. Mass. Spectro. (2016) [url:http://www.sciencedirect.com/science/article/pii/S1387380616302895]

1423 Debdutta Chakraborty, Pratim Kumar Chattaraj, Sequestration and Activation of Small Gas Molecules on BN-Flakes and the Effect of Various Metal Oxide Molecules therein, J. Phys. Chem. C (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpcc.6b08404]

1424 Xiangru Fan, John B. McLaughlin, Artem Melman, Selma Mededovic Thagard, Quantum Chemical Approach for Determining Degradation Pathways of Phenol by Electrical Discharge Plasmas, Plasma Chem. Plasma P. (2016) [url:http://link.springer.com/article/10.1007/s11090-016-9758-6]

1425 Keivan Akhtari, Keyumars Hassanzadeh, Seyed Amir Zarei, et al., The role of non-covalent interaction in the hexadentate coordination environment on the magnetic behavior of binuclear helical complex [Ni2(L)2]4+: A broken-symmetry approach, Polyhedron (2016) [url:http://www.sciencedirect.com/science/article/pii/S0277538716306027]

1426 Regina Kh. Shayakhmetova, Edward M. Khamitov, Akhat G. Mustafin, et al., Specific Intermolecular Interactions in the Supramolecular Structure of 5-Hydroxy-6-Methyluracil: A DFT Study of the Hydrogen-bonded Dimers, J. Chin. Chem. Soc. (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/jccs.201600250/pdf]

1427 Parvathi Krishnakumar, Dilip Kumar Maity, Theoretical Studies on Dimerization vs. Microhydration of Carboxylic Acids, Comput. Theor. Chem. (2016) [url:http://www.sciencedirect.com/science/article/pii/S2210271X16304789]

1428 Peng-Yuan Chen, Lin Zhang, Shun-Guan Zhu, et al., Role of intermolecular interaction in crystal packing: A competition between halogen bond and electrostatic interaction, J. Mol. Struct., 1131, 250 (2017) [url:http://www.sciencedirect.com/science/article/pii/S0022286016312431]

1429 Zhanlong Zheng, Jiayi Zhu, Yutie Bi, et al., Theory and experiment studies of the 1,4-bis(4-methoxylstyryl)benzene as a wavelength shifter of liquid scintillator, J. Lumin. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0022231316310237]

1430 Masoud Arabieh, Yavar Taghipour Azar, In sillico insight into ammonia adsorption on pristine and X-doped phosphorene (X = B, C, N, O, Si, and Ni), Appl. Surf. Sci. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0169433216326186]

1431 Yamei Cheng, Xueye Wang, Weiwei Li, Dan Chang, DFT study on the effects of β-cyclodextrin in synthesis of 2-phenylbenzimidazole via benzaldehyde and o-phenylenediamine, J. Mol. Model., 22, 292 (2016) [url:http://link.springer.com/article/10.1007/s00894-016-3161-3]

1432 Guo-Jun Li, Cui-E Hu, Mei Tang, et al., Ab initio investigation of possible candidate structures and properties of water cluster (H2O)7+ via particle swarm optimization method, Comput. Theor. Chem., 1099, 123 (2017) [url:http://www.sciencedirect.com/science/article/pii/S2210271X16304820]

1433 Ayan Ghosh and Tapan K. Ghanty, Unprecedented Enhancement of Noble Gas-Noble Metal Bonding in NgAu3+ (Ng = Ar, Kr, and Xe) Ion Through Hydrogen Doping, J. Phys. Chem. A (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpca.6b09631]

1434 Balasubramaniam Arul Prakasam, Anssi Peuronen, Manu Lahtinen, et al., Synthesis and structural studies on Ni(II) dithiocarbamates: Exploring intramolecular Ni···H–C interactions, Polyhedron (2016) [url:http://www.sciencedirect.com/science/article/pii/S0277538716306106]

1435 Xiaoyong Zhang, Lung Wa Chung, Alternative Mechanistic Strategy for Enzyme Catalysis in a Ni-dependent Lactate Racemase (LarA): Intermediate Destabilization by the Cofactor, Chem. Eur. J. (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/chem.201604893/full]

1436 Azizolla Beheshti, Faezeh Hashemi, Mohamad Fattahi Monavvar, et al., Synthesis, structural characterization, antibacterial activity, DNA binding and computational studies of bis(2-methyl-1H-imidazole κN3)silver(I)dichromate(VI), J. Mol. Struct. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0022286016312509]

1437 Sen Wang, Yan-Yan Chen, Zhihong Wei, et al., Evolution of Aromatic Species in the Supercages and Its Effect on the Conversion of Methanol to Olefins over H-MCM-22 Zeolite: A Density Functional Theory Study, J. Phys. Chem. C (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpcc.6b08154]

1438 Daniel Hernández-Valdés, Alejandro Blanco-González, Ariel García-Fleitas, et al., Insight into the structure and stability of Tc and Re DMSA complexes: A computational study, J. Mol. Graph. Model. (2016) [url:http://www.sciencedirect.com/science/article/pii/S1093326316304223]

1439 Le Yang, Peng Jin, Qinghua Hou, Lanlan Li, Endohedral metalloborofullerenes M@B44 (M = Ca, Sr, Ba): a computational investigation, J. Mol. Model., 22, 297 (2016) [url:http://link.springer.com/article/10.1007/s00894-016-3170-2]

1440 Alan Miralrio, Luis Enrique Sansores, Structures, stabilities, and electronic properties of fullerene C36 with endohedral atomic Sc, Y, and La: A dispersion-corrected DFT study, Int. J. Quantum Chem. (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/qua.25335/full]

1441 Donkupar Kharbani, Debojit Kumar Deb, Ibaniewkor L. Mawnai, et al., Pyrazole cleavage of tris(3,5-dimethylpyrazolyl)borate with Ruthenium(II) complexes: Synthesis, structural characterization and DFT studies, J. Mol. Struct. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0022286016312881]

1442 The Fractional Occupation Number Weighted Density as a Versatile Analysis Tool for Molecules with a Complicated Electronic Structure, Chem. Eur. J. (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/chem.201604682/full]

1443 Lan-Qin Chai, Li-Jian Tang, Li-Chuan Chen, Jiao-Jiao Huang, Structural, spectral, electrochemical and DFT studies of two mononuclear Manganese(II) and Zinc(II) complexes, Polyhedron (2016) [url:http://www.sciencedirect.com/science/article/pii/S0277538716306234]

1444 Mshari A. Alotaibi, Abdulrahman I. Alharthi, Wiktor Zierkiewicz, et al., Synthesis, crystal structure and DFT studies of a Zinc(II) complex of 1,3-diaminopropane (Dap), [Zn(Dap)(NCS)2][Zn(Dap)(NCS)2]n. The additional stabilizing role of S···π chalcogen bond, J. Mol. Struct. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0022286016312765]

1445 Xiangai Yuan, Dong Zheng, Xizhang Wang, et al., Unconventional O-H…C Hydrogen Bonding and Effects of Conformational Changes on Infrared Spectroscopy of o-Cresol in Solutions, J. Phys. Chem. A (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpca.6b06945]

1446 Arkadiusz Kłys, Anna Makal, Anna Zdzienicka, Properties and separation method of enantiomers of the mono- and bis-substituted derivatives of 3,3′,4,4′-tetramethyl-1,1′-diphosphaferrocene: structural analysis using X-ray diffraction and circular dichroism, Tetrahedron-Asymmetr. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0957416616303251]

1447 DIPLOMSKI RAD, Reaction mechanism of 5-fluorouracil chlorination, Thesis (2016) [url:https://zir.nsk.hr/islandora/object/pharma%253A409]

1448 Fei Jin, Song Wang, Shangfeng Yang, et al., Trifluoromethyl Derivatives of a Monometallic Cyanide Cluster Fullerene, YCN@C82(6)(CF3)16/18, Inorg. Chem., [url:http://pubs.acs.org/doi/10.1021/acs.inorgchem.6b02556]

1449 Weiwei Han, Jingxuan Zhu, Song Wang, Dong Xu, Understanding the Phosphorylation Mechanism by Using Quantum Chemical Calculations and Molecular Dynamics Simulations, J. Phys. Chem. B (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpcb.6b09421]

1450 Zhengguo Huang, Le Sun, Yuan Yuan, et al., Theoretical Insights into Halogenated Uranium Cyanide/Isocyanide Compounds, Inorg. Chem. (2016) [url:http://pubs.acs.org/doi/full/10.1021/acs.inorgchem.6b01345]

1451 Lili Lin, Zhongjie Wang, Jianzhong Fan, Chuankui Wang, Theoretical insights on the electroluminescent mechanism of thermally activated delayed fluorescence emitters, Org. Elect., 41, 17 (2017) [url:http://www.sciencedirect.com/science/article/pii/S1566119916305249]

1452 Yunwen Tao, Wenli Zou, Junteng Jia, et al., The Different Ways of Hydrogen Bonding in Water - Why Does Warm Water Freeze Faster than Cold Water? J. Chem. Theory Comput. (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jctc.6b00735]

1453 Zhang Jian, Xiaomeng Yang, Dong Chen, Yang Qian, Theoretical studies of hydrogen bonding interactions between novolac resin and DMP-30, RSC Adv., 6, 114560 (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/ra/c6ra24223e]

1454 Diego Cortés-Arriagada, Nery Villegas-Escobar, Sebastián Miranda-Rojas, et al., Adsorption/Desorption process of Formaldehyde onto Iron Doped Graphene: A Theoretical Exploration from Density Functional Theory Calculations, Phys. Chem. Chem. Phys. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/cp/c6cp07710b]

1455 Ramesh Kheirabadi and Mohammad Izadyar, Computational Modelling of the Catalytic Cycle of Glutathione Peroxidase Nano Mimic, J. Phys. Chem. A (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpca.6b11437]

1456 Yuan Qiao, Mingzhen Zhang, Ya'nan Liang, et al., A computational study of self-assembled hexapeptide inhibitors against amyloid-b (Ab) aggregation, Phys. Chem. Chem. Phys. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2017/cp/c6cp07341g]

1457 Shubin Liu, Chunying Rong, Tian Lu, Electronic forces as descriptors of nucleophilic and electrophilic regioselectivity and stereoselectivity, Phys. Chem. Chem. Phys. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/cp/c6cp06376d]

1458 Qi Zheng, Zhihui Niu, Jing Ye, et al., High Voltage, Transition Metal Complex Enables Efficient Electrochemical Energy Storage in a Li-Ion Battery Full Cell, Adv. Func. Mater. (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/adfm.201604299/abstract]

1459 Saber Mirzaei, Avat Arman Taherpour, Shahryar Mohamadi, Mechanistic study of allopurinol oxidation using aldehyde oxidase, xanthine oxidase and cytochrome P450 enzymes, RSC Adv., 6, 109672 (2016) [url:http://pubs.rsc.org/-/content/articlehtml/2016/ra/c6ra19197e]

1460 Rundong Zhao, Rui-Qin Zhang, Beyond the electrostatic model: the significant roles of orbital interaction and the dispersion effect in aqueous-π systems, Phys. Chem. Chem. Phys. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/cp/c6cp07698j]

1461 Nana Ma, Jinin Gong, Shujun Li, et al., Second-order NLO responses of two-cavity inorganic electrides Lin@B20H26 (n = 1, 2): evolutions with increasing excess electron number and various B−B connection sites of B20H26, Phys. Chem. Chem. Phys. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/cp/c6cp06649f]

1462 Ying Huang, Chunying Rong, Ruiqin Zhang, Shubin Liu, Evaluating frontier orbital energy and HOMO/LUMO gap with descriptors from density functional reactivity theory, J. Mol. Model., 23, 3 (2017) [url:http://link.springer.com/article/10.1007/s00894-016-3175-x]

1463 Yahui Cui, Ping Li, Chongping Song, Houyu Zhan, Terminal Modulation of D-#-A Small Molecule for Organic Photovoltaic Materials: A Theoretical Molecular Design, J. Phys. Chem. C (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpcc.6b09927]

1464 Chun-Fang He, Xu Wang, Yan-Qiu Su, et al., Theoretical Study of the Gaseous Hydrolysis of NO2 in the Presence of Amines, J. Phys. Chem. A (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpca.6b08305]

1465 Ruoshi Li, Matthias Zeller, Torsten Bruhn, Christian Brueckner, Surprising Outcomes of Classic Ring Expansion Conditions Applied to Octaethyloxochlorin. 3. Schmidt Reaction Conditions, Eur. J. Org. Chem. (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/ejoc.201601423/pdf]

1466 Li-Yi Zhang, Liang-Jin Xu, Jin-Yun Wang, et al., Photoluminescence and Electroluminescence of Cationic PtAu2 Heterotrinuclear Complexes with Aromatic Acetylides, Dalton Trans. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/dt/c6dt04249j]

1467 Silvana C. PamiesAndré N. PetelskiEduardo A. CastroGladis L. Sosa, Static and Dynamic Study of Disaccharides Trehalose, Maltose and Sucrose, Struct. Chem. (2016) [url:http://link.springer.com/article/10.1007/s11224-016-0896-5]

1468 S. Gandhimathi, C. Balakrishnan, M. Theetharappan, et al., Noncovalent interactions from electron density topology and solvent effects on spectral properties of Schiff bases, Spectrochim. Acta A (2016) [url:http://www.sciencedirect.com/science/article/pii/S1386142516307235]

1469 Alejandro Vásquez-Espinal, Jordi Poater, Miquel Solà, et al., Testing the Effectiveness of the Isoelectronic Substitution Principle through the Transformation of Aromatic Osmathiophene Derivatives into their Inorganic Analogues, New J. Chem. (2016) [url:http://pubs.rsc.org/-/content/articlehtml/2016/nj/c6nj02972h]

1470 Changzhe Zhang, Yuxiang Bu, Efficient Floating Diffuse Functions for Accurate Characterization of the Surface-Bound Excess Electrons in Water Cluster Anions, Phys. Chem. Chem. Phys. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/cp/c6cp07628a]

1471 Azizolla Beheshti, Kimia Nozarian, Susan Soleymani Babadi, et al., Structural variability in Cu(I) and Ag(I) coordination polymers with a flexible dithione ligand: Synthesis, crystal structure, microbiological and theoretical studies, J. Solid State Chem. (2016) [url:http://www.sciencedirect.com/science/article/pii/S0022459616304893]

1472 Jie Xua, Shaoze Zhangc, Shengying Wu, et al., Rational synthesis and comparative investigation on a series of fluorinated aryl substituted diketopyrrolopyrrole, Tetrahedron (2016) [url:http://www.sciencedirect.com/science/article/pii/S0040402016312893]

1473 Weizhi Li, Xiangai Yuan, Jin Huang, et al., Synthesis of heat-resistant benzoxazine-based polyfluorene and its reversible temperature-sensitive fluorescence, Polymer (2016) [url:http://www.sciencedirect.com/science/article/pii/S0032386116311259]

1474 Bisheng Tan, Zhipeng Li, Xudong Guo, et al., Insight into electrostatic initiation of nitramine explosives, J. Mol. Model., 23, 10 (2017) [url:http://link.springer.com/article/10.1007/s00894-016-3163-1]

1475 Da-Zhi Li, Lin-Yan Feng, Ling Pei, et al., Pentagonal five-center four-electron π bond in ternary B3N2H5 cluster: an extension of the concept of three-center four-electron ω bond, Phys. Chem. Chem. Phys. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/cp/c6cp07954g]

1476 D. K. Deb, B. Sarkar, Theoretical investigation of gas-phase molecular complex formation between 2-hydroxy thiophenol and a water molecule, Phys. Chem. Chem. Phys. (2016) [url:http://pubs.rsc.org/en/content/articlehtml/2016/cp/c6cp08442g]

1477 Mohammad Izadyar, Mohammad Khavani, Mohammad Reza Housaindok, Sensing Ability of Hybrid Cyclic Nanopeptides Based on Thiourea Cryptands for Different Ions, A Joint DFT-D3/MD Study, J. Phys. Chem. A (2016) [url:http://pubs.acs.org/doi/pdf/10.1021/acs.jpca.6b09738]

1478 Sudheer S. Kurup, Priti Singh, Kaustubh A. Joshi, TfOH Catalyzed [3+2] Cycloaddition of Cyclopropane 1,1-Diesters with Nitriles: A Density Functional Study, ChemistrySelect, 1, 6841 (2016) [url:http://onlinelibrary.wiley.com/doi/10.1002/slct.201601531/full]

1479 Parvathi Krishnakumar, Dilip Kumar Mai, Microhydration of Neutral and Charged Acetic Acid, J. Phys. Chem. A (2016) [url:http://pubs.acs.org/doi/10.1021/acs.jpca.6b09257]

1480 Elijah G. Schnitzler, Studies of Intermolecular Interactions in Atmospheric Aggregates: From Molecular Clusters to Aerosols, PhD thesis, University of Alberta (2016) [url:https://era.library.ualberta.ca/files/cvt150j50t/Schnitzler_Elijah_G_201606_PhD.pdf]

1481 Shuai Feng, Quan-Song Li, et al., Effects of different electron donating groups on dye regeneration and aggregation in phenothiazine-based dye-sensitized solar cells, Org. Elect., 42, 234 (2017) [url:http://www.sciencedirect.com/science/article/pii/S1566119916305821]

1482 Shuang-Bao Li, Yun Geng, Yu-Ai Duan, et al., Theoretical study on the charge transfer mechanism at donor/acceptor interface: Why TTF/TCNQ is inadaptable to photovoltaics? J. Chem. Phys. (2017) [url:http://aip.scitation.org/doi/full/10.1063/1.4972005]

1483 Zhiyun Tan, Tingwei Zhou, Youchang Yang, The role of TM’s (M’s) d valence electrons in TM@X12 and M@X12 clusters, AIP Adv., 6, 125123 (2017) [url:http://aip.scitation.org/doi/full/10.1063/1.4973636]

1484 Murugan Lalitha, Senthilkumar Lakshmipathi, Suresh K. Bhatia, Edge Functionalised & Li-Intercalated 555-777 Defective Bilayer Graphene For The Adsorption Of CO2 And H2O, Appl. Surf. Sci. (2017) [url:http://www.sciencedirect.com/science/article/pii/S0169433216328793]

1485 Rodrigo D. Tosso, Marcela Vettorazzi, Sebastian A. Andujar, The electronic density obtained from a QTAIM analysis used as molecular descriptor. A study performed in a new series of DHFR inhibitors, J. Mol. Struct. (2017) [url:http://www.sciencedirect.com/science/article/pii/S0022286016313795]

1486 Carlos A. Gonzalez, Emilio Squitieri, Hector Julio Franco, et al., On the Stationary Conditions of the Electron Density Along the Reaction Path: Connection with Conceptual DFT and Information Theory, J. Phys. Chem. A (2017) [url:http://pubs.acs.org/doi/10.1021/acs.jpca.6b08650]

1487 Chun-Lin Sunac, Shao-Kai Lvb, Yan-Ping Liu, et al., Benzo-Indolic Squaraine Dyes with Large Two-photon Absorption Cross Section, J. Mater. Chem. C (2017) [url:http://pubs.rsc.org/is/content/articlehtml/2016/tc/c6tc04129a]

1488 Jing Zhang, Shen-Zhen Guo, Yu-Bao Dong, et al., Multistep Oxidation of Diethynyl Oligophenylamine-Bridged Diruthenium and Diiron Complexes, Inorg. Chem. (2017) [url:http://pubs.acs.org/doi/full/10.1021/acs.inorgchem.6b02809]

1489 Jin-Ting Ye, Li Wang, Hong-Qiang Wang, et al., Spirooxazine molecular switches with nonlinear optical responses as selective cation sensors, RSC Adv., 7, 642 (2017) [url:http://pubs.rsc.org/en/content/articlehtml/2017/ra/c6ra25478k]

1490 Michael G. Medvedev, Ivan S. Bushmarinov, Jianwei Sun, et al., Science, 355, 49 ( 2017) [url:http://science.sciencemag.org/content/355/6320/49]

1491 Zheng-Hang Qi, Yi Zhang, Yun Gao, et al., Mechanism, reactivity, and regioselectivity in rhodium-catalyzed asymmetric ring-opening reactions of oxabicyclic alkenes: a DFT Investigation, Sci. Rep., 7, 40491 (2017) [url:http://www.nature.com/articles/srep40491]

1492 Nan-nan Liu, Ying-ying Xue, and Yi-hong Ding, Theoretical Prediction on [5]radialene Sandwich Complexes (CpM)2(C10H10) (Cp = η5-C5H5; M = Fe, Co, Ni): Geometry, Spin States, and Bonding, J. Phys. Chem. A (2017) [url:http://pubs.acs.org/doi/10.1021/acs.jpca.6b11066]

1493 Mingyue Sui, Shuangbao Li, Qingqing Pan, et al., Theoretical characterization on photoelectric properties of benzothiadiazole- and fluorene-based small molecule acceptor materials for the organic photovoltaics, J. Mol. Model., 23, 28 (2017) [url:http://link.springer.com/article/10.1007/s00894-016-3205-8]

1494 Jianwei Chen, Yi Chen, Yishi Wu, et al., Modulated Emission from Dark Triplet Excitons in Aza-Acene Compounds: Fluorescence Versus Phosphorescence, New J. Chem. (2017) [url:http://pubs.rsc.org/en/content/articlehtml/2017/nj/c6nj02747d]

1495 Samaneh Bagheri Novir, Seyed Majid Hashemianzadeh, Quantum chemical investigation of structural and electronic properties of trans- and cis-structures of some azo dyes for dye-sensitized solar cells, Comput. Theor. Chem., 1102, 87 (2017) [url:http://www.sciencedirect.com/science/article/pii/S2210271X17300166]

1496 Norbert Lihi, Daniele Sanna, Istva´n Ba´nyai, et al., Unusual binding modes in the copper(II) and palladium(II) complexes of peptides containing both histidyl and cysteinyl residues, New J. Chem. (2017) [url:http://pubs.rsc.org/en/content/articlehtml/2017/nj/c6nj03735f]

1497 Marina A. Suntsova, Olga V. Dorofeeva, Prediction of enthalpies of sublimation of high-nitrogen energetic compounds: Modified Politzer model, J. Mol. Graph. Model. (2017) [url:http://www.sciencedirect.com/science/article/pii/S1093326316303436]

1498 C. THEIVARASU, RANGASWAMY MURUGESAN, THEORETICAL STUDY OF STABILITY, MOLECULAR STRUCTURE AND INTRAMOLECULAR HYDROGEN BONDING OF AN ENERGETIC MOLECULE 1-PHENYL-2-NITROGUANIDINE: A QTAIM APPROACH, Int. J. Chem. Sci., 14, 67 (2016) [url:http://www.tsijournals.com/chemical-sciences/theoretical-study-of-stability-molecular-structure-and-intramolecular-hydrogen-bonding-of-an-energetic-molecule-1phenyl2.pdf]

1499 Changcheng Jiang, Philip J. Young, Samantha Brown-Xu, et al., Femtosecond Study of Dimolybdenum Paddlewheel Compounds with Amide/Thioamide Ligands: Symmetry, Electronic Structure, and Charge Distribution in the 1MLCT S1 State, Inorg. Chem. (2017) [url:http://pubs.acs.org/doi/full/10.1021/acs.inorgchem.6b02517]

1500 Gregorio García, Mert Atilhan, Santiago Aparicio, Simultaneous CO2 and SO2 capture by using ionic liquids: theoretical approach, Phys. Chem. Chem. Phys (2017) [url:http://pubs.rsc.org/en/content/articlehtml/2017/cp/c6cp08151g]

1501 Hang YIn, Yun Geng, Guangyan Sun, Zhong-Min Su, Theoretical Design of Perylene Diimide Dimers with Different Linkers and Bridged Positions as Promising Non-Fullerene Acceptors for Organic Photovoltaic Cells, J. Phys. Chem. C (2017) [url:http://pubs.acs.org/doi/10.1021/acs.jpcc.6b12174]

1502 Jyothish Joy, Eluvathingal D. Jemmis, Contrasting Behavior of the Z Bonds in X–Z···Y Weak Interactions: Z = Main Group Elements Versus the Transition Metals, Inorg. Chem. (2017) [url:http://pubs.acs.org/doi/full/10.1021/acs.inorgchem.6b02073]

1503 Fu-qiang Bi, Lian-jie Zhai, Jun-lin Zhang, et al., Theoretical Study of Cage-HMX: 2,4,6,8-Tetranitro-2,4,6,8-tetraazatricycle[3.3.0.03,7]octane, Chin. J. Explos. Propel., 39, 26 (2016) [url:http://www.hzyxb.cn/en/oa/DArticle.aspx?type=view&id=20160604]

1504 T. Karthick, Poonam Tandon, Swapnil Singh, Evaluation of Structural Isomers, Molecular Interactions, Reactivity Descriptors, and Vibrational Analysis of Tretinoin, Analytical Sciences, 33, 83 (2017) [url:https://www.jstage.jst.go.jp/article/analsci/33/1/33_83/_pdf]

1505 Youchun Wang, Fubo Tian, Da Li, et al., First-principle studies on the Li–Te system, Mater. Res. Express (2017) [url:http://iopscience.iop.org/article/10.1088/2053-1591/aa546a/meta]

1506 Vikesh Kumar Jha, Ganesan Mani, Yogeswara Rao Davuluri, Anakuthil Anoop, The pyrrole ring η2-hapticity bridged binuclear tricarbonyl Mo(0) and W(0) complexes: catalysis of regioselective hydroamination reactions and DFT calculations, Dalton Trans. (2017) [url:http://pubs.rsc.org/en/content/articlehtml/2017/dt/c6dt04458a]

1507 Pabitra Narayan Samanta, Kalyan Kumar Das, Noncovalent interaction assisted fullerene for the transportation of some brain anticancer drugs: A theoretical study, J. Mol. Graph. Model., 72, 187 (2017) [url:http://www.sciencedirect.com/science/article/pii/S1093326316303977]

1508 Zhengyang Gao, Yi Ding, Weijie Yang, Wentao Han, DFT study of water adsorption on lignite molecule surface, J. Mol. Model., 23, 27 (2017) [url:http://link.springer.com/article/10.1007/s00894-016-3194-7]

1509 Donglin Li, Yonggang Yang, Chaozheng Li, Yufang Liu, A mechanistic study on Decontamination of Methyl Orange Dyes from Aqueous Phase by Mesoporous Pulp Waste and Polyaniline, Envir. Res., 154, 139 (2017) [url:http://www.sciencedirect.com/science/article/pii/S0013935116308635]

1510 Alvi Muhammad Rouf, Jingjing Wu, Jun Zhu, Probing a General Rule towards Thermodynamic Stabilities of Mono BN-doped Lower Polyenes, Chem. Asian J. (2017) [url:http://onlinelibrary.wiley.com/doi/10.1002/asia.201601753/full]

1511 Jia Wang, Yang Gao, Zhiyuan Zhang, et al., Structural Asymmetry-Facilitated Tunability of Spin Distribution in the (10, 0) Carbon Nanotube Induced by Charging, J. Elect. Mater. (2017) [url:http://link.springer.com/article/10.1007/s11664-016-5244-4]

1512 Hossein Sabet-Sarvestani, Hossein Eshghi, Mohammad Izadyar, Understanding the mechanism, thermodynamic and kinetic features of the Kukhtin–Ramirez reaction in carbamate synthesis from carbon dioxide, RSC Adv., 7, 1701 (2017) [url:http://pubs.rsc.org/en/content/articlehtml/2017/ra/c6ra25769k]

1513 Margarita G. Ilyina, Edward M. Khamitov, Rail N. Galiakhmetov, et al., Enhancing 4-propylheptane dissociation with nickel nanocluster based on molecular dynamics simulations, J. Mol. Graph. Model., 72, 106 (2017) [url:http://www.sciencedirect.com/science/article/pii/S1093326316302601]

1514 Yan-Zhi Liu, Kun Yuan, Liu Liu, Anion Recognition Based on Combination of Double-Dentate Hydrogen Bond and Double-Side Anion-π Noncovalent Interactions, J. Phys. Chem. A (2017) [url:http://pubs.acs.org/doi/10.1021/acs.jpca.6b12342]

1515 Mohammad Razmkhah, Ali Ahmadpour, Mohammad Taghi Hamed Mosavian, Fatemeh Moosavi, What is the effect of carbon nanotube shape on desalination process? A simulation approach, Desalination, 407, 103 (2017) [url:http://www.sciencedirect.com/science/article/pii/S0011916416314746]

1516 Sabry El-Taher, Mohamed Metwaly, DFT and PCM-TD-DFT investigation of the electronic structures and spectra of 5-(3-phenyl-2-propenylidene)-2-thioxo-4-thiazolidinone derivatives, J. Mol. Struct., 1134, 840 (2017) [url:http://www.sciencedirect.com/science/article/pii/S0022286017300145]

1517 Efthymios I Ioannidis, Heather J. Kulik, Ligand-Field-Dependent Behavior of Meta-GGA Exchange in Transition-Metal Complex Spin-State Ordering, J. Phys. Chem. A (2017) [url:http://pubs.acs.org/doi/10.1021/acs.jpca.6b11930]

1518 Mikhail A. Kinzhalov, Alexander S. Novikov, Alexander N. Chernyshev, Vitalii V. Suslonov, Intermolecular hydrogen bonding H···Cl− in the solid palladium(II)-diaminocarbene complexes, Zeitschrift für Kristallographie - Crystalline Materials (2017) [url:https://www.degruyter.com/view/j/zkri.ahead-of-print/zkri-2016-2018/zkri-2016-2018.xml]

1519 Lin-lin Liu, Pei-jin Liu, Song-qi Hu, Guo-qiang He, Ab Initio Calculations of the N-N Bond Dissociation for the Gas-phase RDX and HMX, Sci. Rep., 7, 40630 (2017) [url:http://www.nature.com/articles/srep40630]

1520 Peng Li, Wenxia Niu, Tao Gao, Systematic analysis of structural and topological properties: new insights into PuO2(H2O)n 2+ (n ¼ 1–6) complexes in the gas phase, RSC Adv., 7, 4291 (2017) [url:http://pubs.rsc.org/en/content/articlehtml/2017/ra/c6ra27087e]

1521 Elijah G. Schnitzler, Nathan A. Seifert, Supriya Ghosh, et al., Hydration of the simplest α-keto acid: a rotational spectroscopic and ab initio study of the pyruvic acid-water complex, Phys. Chem. Chem. Phys. (2017) [url:http://pubs.rsc.org/is/content/articlehtml/2017/cp/c6cp08741h]

1522 Yan He, Qinqin Liu, Jun Hu, et al., Efficient removal of Pb(II) by amine functionalized porous organic polymer through post-synthetic modification, Sep. Purif. Technol. (2017) [url:http://www.sciencedirect.com/science/article/pii/S1383586616319852]

1523 Dmitrii S. Bolotin, Mikhail V. Il’in, Alexander S. Novikov, et al., Trinuclear (Aminonitrone)ZnII Complexes as Key Intermediates in Zinc(II)-mediated Generation of 1,2,4-Oxadiazoles from Amidoximes and Nitriles, New J. Chem. (2017) [url:http://pubs.rsc.org/is/content/articlehtml/2017/nj/c6nj03508f]

1524 Zemin Zhang, Weixia Hu, Rongxing He, et al., The influence of inserted thiophene into the (π-A'-π)-bridge on photovoltaic performances of dye-sensitized solar cells, Mater. Chem. Phys. (2017) [url:http://www.sciencedirect.com/science/article/pii/S0254058417300688]

1525 В.Н. Коротенко, А.Н. Егорова, В.Г. Цирельсон, NONCOVALENT INTERACTIONS IN NEUTRAL SERINE CONFORMERS BY QUANTUM CHEMICAL METHODS, Успехи в химии и химической технологии, 30, 14 (2016) [url:http://acct.muctr.ru/article/issue/170/14/]

1526 Y.J. Qi, H.N. Lu, J.X. Liang, et al., Comparison of the molecular interactions of 7'-carboxyalkyl apigenin derivatives with S. cerevisiae α-glucosidase, Comput. Biol. Chem. (2017) [url:http://www.sciencedirect.com/science/article/pii/S1476927116305503]

1527 Jie Zhao, Wenjie Yu, Bing Xu, Silane Activation by Laser-Ablated Be Atoms: Formation of HBeSiH3 and HBe(μ-H)3Si Molecules, Chem. Phys. Lett. (2017) [url:http://www.sciencedirect.com/science/article/pii/S0009261417300349]

1528 Mehdi D. Esrafili, Hossein Kiani, Cooperativity between the hydrogen bonding and σ-hole interaction in linear NCX•••(NCH)n=2-5 and O3Z•••(NCH) n=2-5 complexes (X=Cl, Br; Z=Ar, Kr): A comparative study, New. J. Chem. (2017) [url:http://www.nrcresearchpress.com/doi/abs/10.1139/cjc-2016-0640#.WIcBdPlUlIM]

1529 Zhubin Hu, Bin Zhou, Zhenrong Sun, et al., Prediction of Excited-State Properties of Oligoacene Crystals Using Polarizable Continuum Model-Tuned Range-Separated Hybrid Functional Approach, J. Comput. Chem. (2017) [url:http://onlinelibrary.wiley.com/doi/10.1002/jcc.24736/abstract]

1530 Ambigapathy Suvitha, Natarajan Sathiyamoorthy Venkataramanan, Trapping of organophosphorus chemical nerve agents by pillar[5]arene: A DFT, AIM, NCI and EDA analysis, J. Incl. Phenom. Macro. (2017) [url:http://link.springer.com/article/10.1007/s10847-017-0691-y]

1531 Rosmita Borthakur, Sourav Kar, Subrat Kumar Barik, et al., Synthesis, Chemistry, and Electronic Structures of Group 9 Metallaboranes, Inorg. Chem. (2017) [url:http://pubs.acs.org/doi/full/10.1021/acs.inorgchem.6b02626]

1532 Mahmood Taki, Behzad Rezaei, Najmeh Fani, et al., Beneficial effects of amino acid-functionalized graphene nanosheets incorporated in the photoanode material of dye-sensitized solar cells: A practical and theoretical study, Appl. Surf. Sci. (2017) [url:http://www.sciencedirect.com/science/article/pii/S0169433217301824]

1533 Fengkai Cheng, Yan Yin, Guozhen Zhang, et al., Optoelectronic and thermal properties of highly fluorescence emissive 2,2′-distyryl-[3,3′]-bithiophenes, Dyes Pigments (2017) [url:http://www.sciencedirect.com/science/article/pii/S0143720816309354]

1534 Santu Biswas, Anup Pramanik, Pranab Sarkar, Effect of additional donor group on the charge transfer/recombination dynamics of a photoactive organic dye: a quantum mechanical investigation, Comput. Theor. Chem. (2017) [url:http://www.sciencedirect.com/science/article/pii/S2210271X1730018X]

1535 Santu Biswas, Anup Pramanik, Sougata Pal, Pranab Sarkar, A Theoretical Perspective on the Photovoltaic Performance of S,N-heteroacenes: An Even-Odd Effect on the Charge Separation Dynamics, J. Phys. Chem. C (2017) [url:http://pubs.acs.org/doi/10.1021/acs.jpcc.6b11471]

1536 Weiping Zhang, Shikun Li, Zhenchao Zhao, et al., Al Location and Acid Strength in Al-rich Beta Zeolite Catalyst: A Combined Density Functional Theory and Solid-state NMR Study, ChemCatChem (2017) [url:http://onlinelibrary.wiley.com/doi/10.1002/cctc.201601623/full]

1537 Daniil M. Ivanov, Mikhail A. Kinzhalov, Alexander S. Novik, et al., The H2C(X)–X•••X– (X = Cl, Br) Halogen Bonding of Dihalomethanes, Cryst. Growth Des. (2017) [url:http://pubs.acs.org/doi/10.1021/acs.cgd.6b01754]

1538 Somaye Marouzi, Atena Sharifi Rad, Sima Beigoli, Study on effect of lomefloxacin on human holo-transferrin in the presence of essential and nonessential amino acids: spectroscopic and molecular modeling approaches, Int. J. Biol. Macromol. (2017) [url:http://www.sciencedirect.com/science/article/pii/S0141813016321596]

1539 Hua Zhang, Hongyan Xiao, Fenggang Liu, et al., Synthesis of novel nonlinear optical chromophores: achieving enhanced electro-optic activity and thermal stability by introducing rigid steric hindrance groups into the julolidine donor, J. Mater. Chem. C (2017) [url:http://pubs.rsc.org/en/content/articlehtml/2017/tc/c6tc05414e]

1540 Rahim Ghadari, Nitrogen doped nanographene structures; study on the adsorption of nucleobases, nucleotides, and their triphosphate derivatives using mixed docking, MD, and QM/MM approaches, J. Chem. Phys., 146, 044105 (2017) [url:http://aip.scitation.org/doi/full/10.1063/1.4974088]

1541 Haiyan Yuan, Jingping Zhang, Mechanistic insights on DBU catalyzed β-amination of nbs to chalcone driving by water: Multiple roles of water, J. Comput. Chem. (2017) [url:http://onlinelibrary.wiley.com/doi/10.1002/jcc.24700/full]

1542 G SUBHAPRIYA, S KALYANARAMAN, S GANDHIMATHI, et al., Structural, intramolecular hydrogen bonding and vibrational studies on 3-amino-4-methoxy benzamide using density functional theory, J. Chem. Sci. (2017) [url:http://link.springer.com/article/10.1007/s12039-017-1227-0]

1543 Yinhua Li, Jixi Guo, Anjie Liu, et al., Synthesis, mechanism and efficient modulation of a fluorescence dye by photochromic pyrazolone with energy transfer in the crystalline state, RSC Adv., 7, 9847 (2017) [url:http://pubs.rsc.org/en/content/articlehtml/2017/ra/c6ra27937f]

1544 М. М. Фізер, О. І. Фізер, О. Т. Девіняк, et al., Теоретичне дослідження 1,2,4-триазоліл-1-дитіокарбонової кислоти як аналога диклофенаку, Науковий вісник Ужгородського університету. Серія : Хімія., 2, 53-56 (2016) [url:http://www.irbis-nbuv.gov.ua/cgi-bin/irbis_nbuv/cgiirbis_64.exe?I21DBN=LINK&P21DBN=UJRN&Z21ID=&S21REF=10&S21CNR=20&S21STN=1&S21FMT=ASP_meta&C21COM=S&2_S21P03=FILA=&2_S21STR=Nvuuchem_2016_2_16]

1545 Motsie E. Mashuga, Lukman O. Olasunkanmi, Eno E. Ebenso, Experimental and theoretical investigation of the inhibitory effect of new pyridazine derivatives for the corrosion of mild steel in 1 M HCl, J. Mol. Struct., 1136, 127-139 (2017) [url:http://www.sciencedirect.com/science/article/pii/S0022286017301345]

1546 Mohammad Azam, Saud I. Al-Resayes, Saied M. Soliman, et al., Synthesis, structural characterization, crystal structure and theoretical study of a Pd(II)-salen complex with propylene linkage, J. Mol. Struct. (2017) [url:http://www.sciencedirect.com/science/article/pii/S0022286017301394]

1547 Matias Monçalves, Gabriel M. Zanotto, Josene M. Toldo, et al., Dipolar vinyl sulfur fluorescent dyes. Synthesis and photophysics of sulfide, sulfoxide and sulfone based D–p–A compounds, RSC Adv., 7, 8832 (2017) [url:http://pubs.rsc.org/en/content/articlehtml/2017/ra/c6ra27989a]

1548 Chunhua Dong, Mingsong Ji, Xinzheng Yang, et al., Mechanisms of the transfer hydroformylation catalyzed by rhodium, cobalt, and iridium complexes: Insights from density functional theory study, J. Organomet. Chem. (2017) [url:http://www.sciencedirect.com/science/article/pii/S0022328X17300505]

1549 Li-Hong. Tang, Ting-Ting. Zhu, Ping. Ning, et al., Design and Structural Characterization of all-metal aromaticity sandwich species [Bi3Au3Bi3]3-: Insight from density functional theory, New J. Chem. (2017) [url:http://pubs.rsc.org/en/content/articlehtml/2017/nj/c6nj02761j]

1550 Dan Zhang, Geng Tian, How does stress affect human being-a molecular dynamic simulation study on cortisol and its glucocorticoid receptor, Saudi J. Biol. Sci. (2017) [url:http://www.sciencedirect.com/science/article/pii/S1319562X17300256]

1551 Abolfazl Shiroudi, Ehsan Zahedi, Ahmad Reza Oliaey, Michael S. Deleuze, Reaction mechanisms and kinetics of the elimination processes of 2-chloroethylsilane and derivatives: A DFT study using CTST, RRKM, and BET theories, Chem. Phys. (2017) [url:http://www.sciencedirect.com/science/article/pii/S030101041631031X]

1552 Behzad Khalili, Mehdi Rimaz, Interplay between non-covalent pnicogen bonds and halogen bonds interactions in ArH2N---PH2FO---BrF nanostructured complexes: a substituent effects investigation, Struct. Chem. (2017) [url:http://link.springer.com/article/10.1007/s11224-017-0911-5]

1553 Jean M.F. Custodio, Wesley F. Vaz, Fabiano M. de Andrade, et al., Substitution effect on a hydroxylated chalcone: Conformational, topological and theoretical studies, J. Mol. Struct., 1136, 69 (2017) [url:http://www.sciencedirect.com/science/article/pii/S0022286017301199]

1554 J. Octavio Juárez-Sánchez, Donald H. Galván, Alvaro Posada-Amarillas, Combined DFT and NBO approach to analyze reactivity and stability of (CuS)n (n = 1–12) clusters, Comput. Theor. Chem., 1103, 71 (2017) [url:http://www.sciencedirect.com/science/article/pii/S2210271X17300385]

1555 Yun Liu, Di Shao, Xiaohui Bai, et al., Function of single bondCN group in organic sensitizers: The first principle study, Spectrochim A (2017) [url:http://www.sciencedirect.com/science/article/pii/S1386142517300719]

1556 J. Cao, Q. Li, Z. X. Wang, et al., Computational Studies on Thermodynamic Characteristics of CH3S(O)nNO2 (n = 0-2) Compounds, Asian J. Chem., 29, 512 (2017) [url:http://www.asianjournalofchemistry.co.in/user/journal/viewarticle.aspx?ArticleID=29_3_8]

1557 Jian-Biao Liu, Guo P. Chen, Wei Huang, et al., Bonding trends across the series of tricarbonatoactinyl anions [(AnO2)(CO3)3]4− (An = U–Cm): the plutonium turn, Dalton Trans. (2017) [url:http://pubs.rsc.org/en/content/articlehtml/2017/dt/c6dt03953g]

1558 Kun Yuan, Rui-Sheng Zhao, Jia-Jia Zheng, et al., Van Der Waals Heterogeneous Layer-Layer Carbon Nanostructures Involving π--H-C-C-H--π--H-C-C-H Stacking Based on Graphene and Graphane Sheets, J. Comput. Chem. (2017) [url:http://onlinelibrary.wiley.com/doi/10.1002/jcc.24716/full]

1559 Andrey A. Kirilchuk, Alexander B. Rozhenko, Jerzy Leszczynski, On structure and stability of pyrimidine ylidenes and their homologues, Comput. Theor. Chem., 1103, 83 (2017) [url:http://www.sciencedirect.com/science/article/pii/S2210271X17300324]

1560 Ricardo Pino-Rios, Osvaldo Yanez, Diego Inostroza, et al., Proposal of a simple and effective local reactivity descriptor through a topological analysis of an orbital-weighted fukui function, J. Comput. Chem. (2017) [url:http://onlinelibrary.wiley.com/doi/10.1002/jcc.24699/full]

1561 Shu Ying Li, Dao Bin Zhang, Jin Yun Wang, et al., A novel diarylethene-hydrazinopyridine-based probe for fluorescent detection of aluminum ion and naked-eye detection of hydroxide ion, Sensor. Actuat. B, 245, 263 (2017) [url:http://www.sciencedirect.com/science/article/pii/S0925400517301570]

1562 Chao Wang, Yizhong Yuan, Xiaohui Tian, Assessment of Range-Separated Exchange Functionals and Nonempirical Functional Tuning for Calculating the Static Second Hyperpolarizabilities of Streptocyaninesn, J. Comput. Chem. (2017) [url:http://onlinelibrary.wiley.com/doi/10.1002/jcc.24716/full]

1563 Chunying Rong, Development and Application of Information-Theoretic Approach in Density Functional Reactivity Theory, PhD thesis for Hunan Normal University (2017)

1564 WANG Zhi-peng, WU Jun-yong, CHEN Dan, et al., Forecasting pKa Values of the Substituted Pyridine by Natural Atomic Orbital Charges, Contemporary Chemical Industry, 43, 162 (2014) [url:http://www.cccim.com/products_detail/productId=1267.html]

1565 Hala Sh. MohamedAbdelRahman A. DahyGalal S. Hassan, et al., Quantum-chemical investigation on 5-fluorouracil anticancer drug, Struct. Chem. (2017) [url:http://link.springer.com/article/10.1007/s11224-017-0913-3]

1566 Alireza Abbasi, Barzin Safarkoopayeh, Nikoo Khosravi, Alireza Shayesteh, Structural studies of bis(histidinato)nickel(II): Combined experimental and computational studies, Comptes Rendus Chimie (2017) [url:http://www.sciencedirect.com/science/article/pii/S1631074816303290]

1567 Diego Cortes-Arriagada, Adsorption of polycyclic aromatic hydrocarbons onto graphyne: Comparisons with graphene, Int. J. Quantum Chem. (2017) [url:http://onlinelibrary.wiley.com/doi/10.1002/qua.25346/full]

1568 Initial reaction mechanism between HO· and bisphenol-F: Conformational dependence and the role of nonbond interactions, Int. J. Quantum Chem. (2017) [url:http://onlinelibrary.wiley.com/doi/10.1002/qua.25342/full]

1569 The enhancing effects of molecule X (X = PH2Cl, SHCl, ClCl) on chalcogen–chalcogen interactions in cyclic trimers Y···Y···X (Y = SHCl, SeHCl), Int. J. Quantum Chem. (2017) [url:http://onlinelibrary.wiley.com/doi/10.1002/qua.25354/full]

1570 Venugopal Thanikachalam, Saroj purani Elayaperumal, Jayaraman Jayabharathi, Palanivel Jeeva, Efficient Phenanthroimidazole–Styryl–Triphenylamine Derivatives for Blue OLEDs: A Combined Experimental and Theoretical Study, New J. Chem. (2017) [url:http://pubs.rsc.org/is/content/articlelanding/2017/nj/c6nj03801h#!divAbstract]

1571 Luis R. Domingo, Mar Ríos-Gutiérreza, Patricia Pérezb, Tetrahedron (2017) [url:http://www.sciencedirect.com/science/article/pii/S0040402017301370]

1572 Li Xu, zhenyu li, Huapeng Ruan, Counterion-induced Crystallization of Intermetalloid Matryoshka Clusters [Sb@Pd12@Sb20]3-,4-, Dalton Trans. (2017) [url:http://pubs.rsc.org/en/content/articlehtml/2017/dt/c7dt00342k]

1573 Arina Rahimi, Majid Monajjemi, Cholesterol Interactions with Fatty Acids and DMPC Phospholipids of Liver Membranes, Orient. J. Chem., 32, 2957 (2016) [url:http://www.orientjchem.org/pdf/vol32no6/OJC_Vol32_No6_p_2957-2965.pdf]

1574 Manju Verma and Parag A Deshpande, Mechanistic Insights into Biomimetic Carbonic Anhydrase Action Catalyzed by Doped Carbon Nanotube and Graphene, Phys. Chem. Chem. Phys. (2017) [url:http://pubs.rsc.org/is/content/articlehtml/2017/cp/c7cp00556c]

1575 Yan-Zhen Zheng, Yu Zhou, Qin Liang, et al., Solvent effects on the intramolecular hydrogen-bond and anti-oxidative properties of apigenin: A DFT approach, Dye Pigment, 141, 179 (2017) [url:http://www.sciencedirect.com/science/article/pii/S0143720816313961]

1576 Bobo Cao, Jiuyao Du, Ziping Cao, et al., Reversibility of imido-based ionic liquids: a theoretical and experimental study, RSC Adv., 7, 11259 (2017) [url:http://pubs.rsc.org/en/Content/ArticleLanding/2017/RA/C7RA00008A]

1577 Jean-Pierre Dognon, Electronic structure theory to decipher the chemical bonding in actinide systems, Coord. Chem. Rev. (2017) [url:http://www.sciencedirect.com/science/article/pii/S0010854516304921]

1578 Y. J. Qi, H. N. Lu, Y. M. Zhao, N. Z. Jin, Probing the influence of carboxyalkyl groups on the molecular flexibility and the charge density of apigenin derivatives, J. Mol. Model., 23, 70 (2017) [url:http://link.springer.com/article/10.1007/s00894-017-3221-3]

1579 Amel Messai, Duygu Bilge, Metin Bilge, Cemal Parlak, New Cu(II) coordination polymer by chiral tridentate Schiff base ligand, J. Mol. Struct. (2017) [url:http://www.sciencedirect.com/science/article/pii/S0022286017301928]

1580 Mostafa Khademi Shamami, Reza Ghiasi, Maryam Daghighi Asli, The Analysis of Electronic Structures, NBO, EDA, and QTAIM of trans-(H3P)2(η2-BH4 )W(≡C-para-C6H4X)(CO) Complexes, J. Chin. Chem. Soc. (2017) [url:http://onlinelibrary.wiley.com/doi/10.1002/jccs.201600855/full]

1581 Qiuling Zhu, Keke Wen, Songyan Feng, et al., Theoretical insights into the excited-state intramolecular proton transfer (ESIPT) mechanism in a series of amino-type hydrogen-bonding dye molecules bearing the 10-aminobenzo[h]quinoline chromophore, Dye Pigment, 141, 195 (2017) [url:http://www.sciencedirect.com/science/article/pii/S014372081631292X]

1582 Slavko Radenković, David Danovich, Sason Shaik, et al., The Nature of Bonding in Metal-Metal Singly Bonded coinage metal dimers: Cu2, Ag2 and Au2, Comput. Theor. Chem. (2017) [url:http://www.sciencedirect.com/science/article/pii/S2210271X17300737]

1583 Yun Zhang, Hong Huang, Zhiling Liang, et al., Microscopic progression in the free radical addition reaction: modeling, geometry, energy, and kinetics, J. Mol. Model., 23, 73 (2017) [url:http://link.springer.com/article/10.1007/s00894-017-3217-z]

1584 Jin-Ye Li, Di Wu, Ying Li, Zhi-Ru Li, A comparative study of oxygen-doped and pure beryllium clusters based on structural, energetic and electronic properties, Chem. Phys. Lett. (2017) [url:http://www.sciencedirect.com/science/article/pii/S0009261417301665]

1585 Zahra Jafari Chermahini, Alireza Najafi Chermahini, Theoretical study on the bridge comparison of TiO2 nanoparticle sensitizers based on phenoxazine in dye-sensitized solar cells, Theor. Chem. Acc., 136, 34 (2017) [url:http://link.springer.com/article/10.1007/s00214-017-2063-5]

1586 Yanwei Zhang, Jiayi Lin, Zhihua Wang, et al., Study of the mechanism of the catalytic decomposition of hydrogen iodide (HI) over carbon materials for hydrogen production, Int. J. Hydrogen Ene. (2017) [url:http://www.sciencedirect.com/science/article/pii/S0360319917303415]

1587 Qing Ma, Guijuan Fan, Longyu Liao, et al., Thermally stable energetic salts based on 3,6,7-triamino-7H-s-triazolo[5,1-c]-s-triazole composed of heterocyclic cation and anion: synthesis and intermolecular interaction study, ChemPlusChem (2017) [url:http://onlinelibrary.wiley.com/doi/10.1002/cplu.201700058/full]

1588 Afshan Mohajeri, Nasimeh Lari Dashti, Molecular adsorption of hydrogen peroxide on N- and Fe-doped titania nanoclusters, Appl. Surf. Sci. (2017) [url:http://www.sciencedirect.com/science/article/pii/S0169433217305354]

1589 Heng-Yun Ye, Wei-Qiang Liao, Qionghua Zhou, et al., Dielectric and ferroelectric sensing based on molecular recognition in Cu(1,10-phenlothroline)2SeO4·(diol) systems, Nat. Commun. (2017) [url:http://www.nature.com/articles/ncomms14551]

1590 Hendrik Herrmann, Elisabeth Kaifer, Hans-Jörg Himmel, Hydrogen-Atom Transfer (HAT) Initiated by Intramolecular Ligand-Metal Electron Transfer, Chem. Eur. J (2017) [url:http://onlinelibrary.wiley.com/doi/10.1002/chem.201605971/full]

1591 Yao-Dong Song, Liang Wang, Li-Ming Wu, Constructing a novel nonlinear optical materials: substituents and heteroatoms in π-π systems effect on the first hyperpolarizability, Struct. Chem. (2017) [url:http://link.springer.com/article/10.1007/s11224-017-0918-y]

1592 Tingting Zhu, Ping Ning, Lihong Tang, et al., Computational insights into the concomitant changes of hollow interior evolution in [SbnAunSbn]m (n=3, 4, 5, 6; m= -3, -2, -1, -2) complex, AIP Adv. 7, 025012 (2017) [url:http://aip.scitation.org/doi/full/10.1063/1.4976620#]

1593 Xunmo Yang, Theo Keane, Milan Delor, et al., Identifying electron transfer coordinates in donor-bridge-acceptor systems using mode projection analysis, Nat. Commun., 8, 14554 (2017) [url:http://www.nature.com/articles/ncomms14554]

1594 Beibei An, Songyan Feng, Keke Wen, et al., Theoretical insights into the ultrafast excited-state intramolecular proton transfer (ESIPT) mechanism in a series of amide-based N–H⋯N hydrogen-bonding compounds, Org. Elect. (2017) [url:http://www.ingentaconnect.com/contentone/stl/prk/2017/00000042/00000001/art00007]

1595 Mohammad Khavani, Mohammad Izadyar, Azam Jamsaz, Content loaded within last 14 days DFT investigation of the kinetics and mechanism of the thermal decomposition of oxalic acid, Prog. React. Kinet. Mec., 42, 44, (2017) [url:http://www.ingentaconnect.com/contentone/stl/prk/2017/00000042/00000001/art00007]

1596 Mohammad Khavani, Javad Karimi, Content loaded within last 14 days Theoretical study of the kinetics and mechanism of the thermal decomposition of 3-oxetanone in the gas phase, Prog. React. Kinet. Mec., 42, 36, (2017) [url:http://www.ingentaconnect.com/contentone/stl/prk/2017/00000042/00000001/art00006]

1597 Zhen Pu, Wenjie Yu, Soumendra K. Roy, et al., Insights into the Enhanced Ce≡N Triple Bond in HCe≡N Molecule, Phys. Chem. Chem. Phys. (2017) [url:http://pubs.rsc.org/is/content/articlehtml/2017/cp/c7cp00419b]

1598 Hongcai Ling, Miaoren Xia, Wenkai Chen, et al., Influence of denticity and combined soft–hard strategy on the interaction of picolinic-type ligands with NpO2+, RSC Adv. (2017) [url:http://pubs.rsc.org/en/content/articlehtml/2017/ra/c6ra26114k]

1599 Ruchi Srivastava, Fatmah A.M. Al-Omary, Ali A. El-Emam, et al., A combined experimental and theoretical DFT (B3LYP, CAM-B3LYP and M06-2X) study on electronic structure, hydrogen bonding, solvent effects and spectral features of methyl 1H-indol-5-carboxylate, J. Mol. Struct. (2017) [url:http://www.sciencedirect.com/science/article/pii/S0022286017302430]

1600 Jing Zhang, Zhao Chen, Xiao-Yan Wang, et al., Redox-modulated near-infrared electrochromism, electroluminochromism, and aggregation-induced fluorescence change in an indolo[3,2-b]carbazole-bridged diamine system, Sensor. Actuat. B, 246, 570 (2017) [url:http://www.sciencedirect.com/science/article/pii/S0925400517303416]
1601 S. Chithiraikumar, S. Gandhimathi, M.A. Neelakantan, Structural characterization, surface characteristics and non covalent interactions of a heterocyclic Schiff base: Evaluation of antioxidant potential by UV–visible spectroscopy and DFT, J. Mol. Struct., 1137, 569 (2017) [url:www.sciencedirect.com/science/article/pii/S0022286017302478]

1602 Inês F. A. Mariz, Sandra Pinto, João Lavrado, et al., Cryptolepine and quindoline: understanding their photophysics, Phys. Chem. Chem. Phys. (2017) [url:http://pubs.rsc.org/en/content/articlehtml/2017/cp/c7cp00455a]

1603 Caibin Zhao, Xiaohua Guo, Jianqi Ma, et al., Theoretical investigation effects of anchor groups on photovoltaic properties for the C217-based dye sensitizer, Comput. Theor. Chem. (2017) [url:http://www.sciencedirect.com/science/article/pii/S2210271X17300920]

1604 A Direct Link from the Gas to the Condensed Phase: A Rotational Spectroscopic Study of 2,2,2-Trifluoroethanol Trimers, Angew. Chem. Int. Ed. (2017) [url:http://onlinelibrary.wiley.com/doi/10.1002/anie.201612161/full]

1605 Konstantinos D. Papavasileiou, Aggelos Avramopoulos, Georgios Leonis, et al., Computational Investigation of Fullerene-DNA Interactions: Implications of Fullerene’s Size, and Functionalization on DNA Structure and Binding Energetics, J. Mol. Graph. Model. (2017) [url:http://www.sciencedirect.com/science/article/pii/S1093326316305101]

1606 Farkhondeh Abdollahi, Mohammad Razmkhah, Fatemeh Moosavi, The role of hydrogen bond interaction on molecular orientation of alkanolamines through temperature and pressure variation: A mixed molecular dynamics and quantum mechanics study, Comput. Mater. Sci., 131, 239 (2017) [url:http://www.sciencedirect.com/science/article/pii/S0927025617300721]

1607 Venugopal Thanikachalam, Palanivel Jeeva, Jayaraman Jayabharathi, Highly efficient non-doped blue organic light emitting diodes based on a D–p–A chromophore with different donor moieties, RSC Adv., 7, 13604 (2017) [url:http://pubs.rsc.org/en/content/articlehtml/2017/ra/c6ra28303a]

1608 Yaqin Zhang, Hongyan He, Kun Dong, et al., A DFT study on lignin dissolution in imidazoliumbased ionic liquids, RSC Adv., 7, 12670 (2017) [url:http://pubs.rsc.org/en/content/articlehtml/2017/ra/c6ra27059j]

1609 Mohammad Izadyar, Mohammad Khavani, Selective Binding of Cyclic Nanopeptide with Halides and Ion Pairs; a DFT-D3 Study, Phys. Chem. Res., 5, 425 (2017) [url:http://www.physchemres.org/article_43663.html]

1610 Chen Yang, Jie Wang, Yang Liu, et al., Catalytic Behavior Study of Bifunctional Hydrogen-Bonding Catalysts Guided by Free Energy Relationship Analyses of Steric Parameters, Chem. Eur. J. (2017) [url:http://onlinelibrary.wiley.com/doi/10.1002/chem.201605666/full]

1611 Sarote Boonseng, Gavin W. Roffe, Msugh Targema, et al., Rationalization of the mechanism of in situ Pd(0) formation for cross-coupling reactions from novel unsymmetrical pincer palladacycles using DFT calculations, J. Organomet. Chem. (2017) [url:http://www.sciencedirect.com/science/article/pii/S0022328X17301316]

1612 Mehdi D. Esrafili, Parisa Nematollahi, Potential of Si-doped boron nitride nanotubes as a highly active and metal-free electrocatalyst for oxygen reduction reaction: A DFT study, Synthetic Met., 226, 129 (2017) [url:http://www.sciencedirect.com/science/article/pii/S0379677917300449]

1613 Yi-Peng Li, Xin-Xia Fan, Yue Wu, et al., High-Efficiency Organic Light-Emitting Diodes of Phosphorescent PtAg2 Heterotrinuclear Acetylide Complexes Supported with Triphosphine, J. Mater. Chem. C (2017) [url:http://pubs.rsc.org/-/content/articlehtml/2017/tc/c7tc00382j]

1614 Wiktor Zierkiewicz, Mariusz Michalczyk, Dariusz Bienko1, et al., Nature of the interaction between ammonia derivatives and carbon disulfide. A theoretical investigation, Int. J. Quantum Chem. (2017) [url:http://onlinelibrary.wiley.com/doi/10.1002/qua.25369/full]

1615 Mehdi D. Esrafili, Soheila Asadollahi, The enhancing effect of a cation-π interaction on the cooperativity of halogen bonds: A computational study, J. Mol. Graph. Model. (2017) [url:http://www.sciencedirect.com/science/article/pii/S1093326316304387]

1617 Rahele Zhiani, Adsorption of various types of amino acids on the graphene and boron-nitride nano-sheet, a DFT-D3 study, Appl. Surf. Sci. (2017) [url:http://www.sciencedirect.com/science/article/pii/S0169433217306177]

1618 Zhisheng Gao, Shenglong Xie, Bo Zhang, et al., Ultrathin Mg-Al layered double hydroxide prepared by ionothermal synthesis in a deep eutectic solvent for highly effective boron removal, Chem. Eng. J. (2017) [url:http://www.sciencedirect.com/science/article/pii/S138589471730339X]

1619 Marta Marín-Luna, Ibon Alkorta, José Elguero, A theoretical study of the HnF4−nSi:N-base (n = 1–4) tetrel-bonded complexes, Theoret. Chem. Acc., 136, 41 (2017) [url:http://link.springer.com/article/10.1007/s00214-017-2069-z]

1620 Hansun Fang, Yanpeng Gao Honghong Wang, et al., Photo-induced oxidative damage to dissolved free amino acids by the photosensitizer polycyclic musk tonalide: Transformation kinetics and mechanisms, Water Res., 115, 339 (2017) [url:http://www.sciencedirect.com/science/article/pii/S0043135417301732]

1621 Tingting Zhu, Ping Ning, Jinhui Peng, Computational Insights Into Novel DiCobalt Polynitrogen: Structure, Stability, Inter-molecular Interaction, Application, Can. J. Chem. (2017) [url:http://www.nrcresearchpress.com/doi/abs/10.1139/cjc-2016-0540]

1622 Xue-Li Chen, Yuexing Zhang, Ming-Yuan Zhang, et al., Bond Order Analysis, Packing Ratio, and Electronic Structures of Two Structural Polymorphs Based on Manganese Complexes, Chin. J. Chem. (2017) [url:onlinelibrary.wiley.com/doi/10.1002/cjoc.201600747/full]

1623 Javix Thomas, Eric Mariona, Yunjie Xu, Rotational spectra of two six-membered heterocyclic N-methyl-piperidinol compounds: Conformations by OH rotation, N-methyl inversion, and ring puckering, J. Chem. Phys., 146, 104303 (2017) [url:http://aip.scitation.org/doi/full/10.1063/1.4977895]

1624 Bobo Cao, Jiuyao Du, Ziping Cao, et al., Theoretical study on the alkylation of o-xylene with styrene in AlCl3-ionic liquid catalytic system, J. Mol. Graph. Model. (2017) [url:http://www.sciencedirect.com/science/article/pii/S1093326317300402]

1625 Saied M. Soliman, Jörg Albering, Morsy A.M. Abu-Youssef, On the isomers of pyridine-4-carboxaldoxime and its nitrate salt, X-ray crystal structure and quantum chemical calculations, J. Mol. Struct., 1139, 17 (2017) [url:http://www.sciencedirect.com/science/article/pii/S0022286017302879]

1626 Sandeep Kumar Mishra, N. Suryaprakash, Intramolecular Hydrogen Bonding Involving Organic Fluorine: NMR Investigations Corroborated by DFT-Based Theoretical Calculations, Molecules, 22, 423 (2017) [url:http://www.mdpi.com/1420-3049/22/3/423/htm]

1627 Ning Qu, Dong-Mei Su, Qun-Yan Wu, et al., Metal-metal multiple bond in low-valent diuranium porphyrazines and its correlation with metal oxidation state: a relativistic DFT study, Comput. Theor. Chem. (2017) [url:http://www.sciencedirect.com/science/article/pii/S2210271X17301081]

1628 Thanikachalam Venugopal, Jeeva Palanivel, Jayabharathi Jayaraman, Nondoped blue fluorescent OLED based on cyanophenanthrimidazole-styryl-triphenylamine/carbazole materials, J. Phys. Org. Chem. (2017) [url:http://onlinelibrary.wiley.com/doi/10.1002/poc.3695/full]

1629 Wenbo Liu, Houhe Pan, Ziqian Wang, et al., Sandwich rare earth complexes simultaneously involving aromatic phthalocyanine and antiaromatic hemiporphyrazine ligands showing a predominantly aromatic nature, Chem. Comm. (2017)[url:http://pubs.rsc.org/is/content/articlehtml/2017/cc/c7cc01279a]

1630 Yi Zou, Fang Wang, Yan Wang, et al., Systematic study of imidazoles inhibiting IDO1 via the integration of molecular mechanics and quantum mechanics calculations, Eur. J. Med. Chem., 131, 152 (2017) [url:http://www.sciencedirect.com/science/article/pii/S0223523417301782]

1631 Shanshan Deng, Shaoguo Kang, Nannan Feng, et al., Mechanochemical Mechanism of Rapid Dechlorination of Hexachlorobenzene, J. Harzard. Mater. (2017) [url:http://www.sciencedirect.com/science/article/pii/S0304389417301863]

1632 Lai Lyu, Lili Zhang, Guangzhi He, et al., Selective H2O2 conversion to hydroxyl radicals in electron-rich area of hydroxylated C-g-C3N4/CuCo-Al2O3, J. Mater. Chem. A (2017) [url:http://pubs.rsc.org/en/content/articlehtml/2017/ta/c7ta01583f]

1633 Aswathy Joseph, Marilyn Mary Xavier, Gaweł Żyła, et al., Synthesis, characterization and theoretical studies on novel organic–inorganic hybrid ion–gel polymer thin films from a γ-Fe2O3 doped polyvinylpyrrolidone–N-butylpyridinium tetrafluoroborate composite via intramolecular thermal polymerization, RSC Adv., 7, 16623-16636 (2017) [url:http://pubs.rsc.org/en/content/articlehtml/2017/ra/c6ra27411k]

1634 Nan Lu, Yuxiang Bu, Guimei Luo, Cu-wire-mediated dipyrimidine base pairs as the building blocks for conductive and magnetic Cu–DNA nanowires, J. Math. Chem. (2017) [url:http://link.springer.com/article/10.1007/s10910-017-0744-x]

1635 F. Ghanavati, S. M. Azami, Topological analysis of steric and relaxation deformation densities, Mol. Phys., 115, 743 (2017) [url:http://www.tandfonline.com/doi/abs/10.1080/00268976.2017.1281457?journalCode=tmph20]

1636 Haining Wang, Sian Chen, Shanfu Lu, Yan Xiang, Theoretical investigation of the weak interaction between graphene and alcohol solvents, Chem. Phys. Lett. (2017) [url:http://www.sciencedirect.com/science/article/pii/S0009261417302646]

1637 Chang Liu, Le Yang, Peng Jin, et al., Computational prediction of endohedral dimetalloborofullerenes M2@B80 (M = Sc, Y), Chem. Phys. Lett. (2017) [url:http://www.sciencedirect.com/science/article/pii/S0009261417302725]

1638 Mónica Oliva, Vicent S. Safont, Patricio González-Navarrete, Juan Andrés, Electronic structure and rearrangements of anionic [ClMg(η2-O2C)]− and [ClMg(η2-CO2)]− complexes: a quantum chemical topology study, Theoret. Chem. Acc., 136, 51 (2017) [url:http://link.springer.com/article/10.1007/s00214-017-2082-2]

1639 Priti Singh, Prakash L. Verma, Shridhar P. Gejji, A computational study on structure and bonding in ion pairs accompanying pyrrolidinium and piperidinium based ionic liquids, J. Mol. Liq. (2017) [url:http://www.sciencedirect.com/science/article/pii/S0167732217300648]

1640 He Zhao, Fu-de Ren, Yan-Hong Wang, Theoretical insight into the BH3·HCN adsorption on the Co(100) and Co(110) surfaces as hydrogen storage, J. Mol. Model., 23, 126 (2017) [url:http://link.springer.com/article/10.1007/s00894-017-3298-8]

1641 Wencai Cheng, Congcong Ding, Qunyan Wu, et al., Mutual effect of U(VI) and Sr(II) with graphene oxides: Evidence from EXAFS and theoretical calculations, Environ. Sci.: Nano (2017) [url:http://pubs.rsc.org/en/content/articlehtml/2017/en/c7en00114b]

1642 V. S. Anithaa, R. Shankar, S. Vijayakumar, Adsorption of Mn atom on pristine and defected graphene: a density functional theory study, J. Mol. Model., 23, 132 (2017) [url:http://link.springer.com/article/10.1007/s00894-017-3300-5]

1643 Sasa Wang, lina li, zhihua sun, et al., A semi-conductive organic-inorganic hybrid emits pure white light with ultrahigh color rendering index, J. Mater. Chem. C (2017) [url:http://pubs.rsc.org/is/content/articlehtml/2017/tc/c7tc00279c]

1644 Zhengyang Gao, Weijie Yang, Adsorption mechanism of water molecule on different rank coals molecular surface, J. China Coal Soc., 42, 753 (2017) [url:http://www.mtxb.com.cn/CN/abstract/abstract13162.shtml]

1645 Ebrahim Azarhazin, Mohammad Izadyar, Mohammad Reza Housaindokht, Molecular dynamic simulation and DFT study on the Drug-DNA interaction; Crocetin as an anticancer and DNA nanostructure model, J. Biomol. Struct. Dyn. (2017) [url:http://www.tandfonline.com/doi/abs/10.1080/07391102.2017.1310060]

1646 Mingguo Peng, Huajie Li, Xu Kang, et al., Photo-degradation ibuprofen by UV/H2O2 process: response surface analysis and degradation mechanism, Water Sci. Techno. (2017) [url:http://wst.iwaponline.com/content/early/2017/03/23/wst.2017.149]

1647 Javix Thomas, Michael J. Carrillo, Agapito Serrato III, et al., Rotational spectroscopic and theoretical study of the perfluorobutyric acid⋯formic acid complex, J. Mol. Spectrosc. (2017) [url:http://www.sciencedirect.com/science/article/pii/S0022285217300516]

1648 Javier Hernández-Paredes, Roberto C. Carrillo-Torres, Ofelia Hernández-Negrete, Experimental and theoretical study on the molecular structure, covalent and non-covalent interactions of 2,4-dinitrodiphenylamine: X-ray diffraction and QTAIM approach, J. Mol. Struct., 1141, 53 (2017) [url:http://www.sciencedirect.com/science/article/pii/S0022286017303757]

1649 Akram Mahmudi Koohi, Zabiollah Mahdavifar, Siamak Noorizadeh, Can Fluorine form Halogen Bond? Investigation of Halogen Bonds through Steric Charge, Chem. Select (2017) [url:http://onlinelibrary.wiley.com/doi/10.1002/slct.201601840/full]

1650 Cherukutty Ramakrishnan Minitha, Murugan Lalitha, Yekkoni Lakshmanan Jeyachandran, et al., Adsorption behaviour of reduced graphene oxide towards cationic and anionic dyes: Co-action of electrostatic and π – π interactions, Mater. Chem. Phys. (2017) [url:http://www.sciencedirect.com/science/article/pii/S0254058417302626]

1651 Hanni Wu, Tengying Ma, Caixia Wu, et al., Effect of polyoxometalate in organic-inorganic hybrids on charge transfer and absorption spectra towards sensitizers, Dyes Pigments (2017) http://www.sciencedirect.com/science/article/pii/S0143720816312451

1652 Beibei Xu, Yuanzuo Li, Peng Song, et al., Photoactive layer based on T-shaped benzimidazole dyes used for solar cell: from photoelectric properties to molecular design, Sci. Rep. (2017) http://www.nature.com/articles/srep45688

1653 Luís Pinto da Silva, Carla M. Magalhães, Diana M.A. Crista, Joaquim C G Esteves da Silva, Theoretical modulation of singlet/triplet chemiexcitation of chemiluminescent imidazopyrazinone dioxetanone via C8-substitution, Photochem. Photobiol. Sci. (2017) http://pubs.rsc.org/en/content/articlehtml/2017/pp/c7pp00012j

1654 Xue Li, Yanyan Zhu, Chunmei Liu, et al., Molecular recognition of cyclodecapeptides to ibuprofen and naproxen enantiomers: a theoretical study, Struct. Chem. (2017) http://link.springer.com/article/10.1007/s11224-017-0929-8

1655 Y. Wang, X. Li, Y. Zeng, et al., Theoretical insights into the π-hole interactions in the complexes containing triphosphorus hydride (P3H3) and its derivatives, Acta Cryst. B73, 195 (2017) http://scripts.iucr.org/cgi-bin/paper?xm5001

1656 Jin Lin, Renqing Lü, Chongchong Wu, et al., A density functional theory study on the interactions between dibenzothiophene and tetrafluoroborate-based ionic liquids, J. Mol. Model., 23, 145 (2017) http://link.springer.com/article/10.1007/s00894-017-3310-3

1657 Chao Yan, Ying Ren, Jian-Feng Jia, Hai-Shun Wu, Mechanism of the chemical fixation of carbon dioxide with 2-aminobenzonitrile catalyzed by cesium carbonate: A computational study, Mol. Catal., 432, 172 (2017) http://www.sciencedirect.com/science/article/pii/S2468823117300731

1658 Fangyuan Chen, Ning Qu, Qunyan Wu, et al., Structures and Uranium-Uranium Multiple Bond of Binuclear Divalent Uranium Complex of Pyrrolic Schiff-base Macrocycle: a Relativistic DFT Probe, Acta Chim. Sin. (2017) http://sioc-journal.cn/Jwk_hxxb/CN/abstract/abstract345998.shtml

1659 Dongsheng Zhang, Jingjing Liu, Teng Wang, Liping Sun, Why does β-cyclodextrin prefer to bind nucleotides with an adenine base rather than other 2′-deoxyribonucleoside 5′-monophosphates? J. Mol. Model., 23, 149 (2017) http://link.springer.com/article/10.1007/s00894-017-3325-9

1660 Zhifeng Lin, Tian Lu, Xun-Lei Ding, A theoretical investigation on doping superalkali for triggering considerable nonlinear optical properties of Si12C12 nanostructure, J. Comput. Chem. (2017) http://onlinelibrary.wiley.com/doi/10.1002/jcc.24796/abstract

1661 A. Mehranfar, M. Izadyar, Theoretical evaluation of N-alkylcarbazoles potential in hydrogen release, Int. J. Hyd. Ene. (2017) http://www.sciencedirect.com/science/article/pii/S0360319917309163

1662 Gang Han, Rui-jun Gou, Fu-de Ren, et al., Theoretical investigation into the influence of molar ratio on binding energy, mechanical property and detonation performance of 1,3,5,7-tetranitro-1,3,5,7-tetrazacyclo octane (HMX)/1-methyl-4,5-dinitroimidazole (MDNI) cocrystal explosive, Comput. Theor. Chem., 1109, 27 (2017) http://www.sciencedirect.com/science/article/pii/S2210271X17301779

1663 Chenhai Song, Yueying Chu, Meng Wang, et al., Cooperativity of adjacent Brønsted acid sites in MFI zeolite channel leads to enhanced polarization and cracking of alkanes, J. Catal., 349, 163 (2017) http://www.sciencedirect.com/science/article/pii/S0021951717300027

1664 Nabi Javadi, Mostafa Najafi, Sirous Yourdkhani, On the role of substituent in noncovalent functionalization of graphene and organophosphor recognition: IQA and SAPT perspective, Int. J. Quantum Chem (2017) http://onlinelibrary.wiley.com/doi/10.1002/qua.25379/full

1665 Maria, Javed Khattak, Ralf Ludwig, Khurshid Ayub, NANO-CAGES Phosphides or nitrides for better NLO properties? A detailed comparative study of alkali metal doped nano-cages, Mater. Res. Bull. (2017) http://www.sciencedirect.com/science/article/pii/S0025540816321420

1666 Geon Hyeong Lee, Young Sik Kim, Content loaded within last 14 days Diphenylsulphone-Based Highly Efficient Blue Thermally Activated Delayed-Fluorescence Emitter, J. Nanosci. Nanotech., 17, 5784 (2017) http://www.ingentaconnect.com/contentone/asp/jnn/2017/00000017/00000008/art00104

1667 Bobo Cao, Jiuyao Du, Ziping Cao, et al., DFT study on the dissolution mechanisms of α-cyclodextrin and chitobiose in ionic liquid, Carbohyd. Polym. (2017) http://www.sciencedirect.com/science/article/pii/S0144861717303855

1668 Qing-Qing Pan, Shuang-Bao Li, Yong Wu, et al., Theoretical Design of Three-Dimensional Non-fullerene Acceptor Materials Based on Arylenediimide Unit towards High Efficiency Organic Solar Cells, New J. Chem. (2017) http://pubs.rsc.org/is/content/articlelanding/2017/nj/c6nj03932d#!divAbstract

1669 Mrinal Kanti Si, Anik Sen, Bishwajit Ganguly, Exploiting hydrogen bonding interactions to probe smaller linear and cyclic diamines binding with G-quadruplexes: A DFT and Molecular Dynamics Study, Phys. Chem. Chem. Phys. (2017) http://pubs.rsc.org/is/content/articlehtml/2017/cp/c7cp00472a

1670 Yuyu Pan, Jing Huang, Weijun Li, et al., Theoretical investigation of high-efficiency organic electroluminescent material: HLCT state and hot exciton process, RSC Adv., 7, 19576-19583 (2017) http://pubs.rsc.org/en/content/articlehtml/2017/ra/c7ra01270e

1671 Venugopal Thanikachalam, Elayaperumal Sarojpurani, Jayaraman Jayabharathi, Interfacial Charge-Transfer Process in Nanosemiconductor-N-benzylpiperidine phenanthroimidazole (BDPI)-Metal Heterostructure: A Combined Experimental and Theoretical Studies of BDPI-(FeO)n composites, J. Photochem. Photobiol. A (2017) http://www.sciencedirect.com/science/article/pii/S1010603017301326

1672 Pin-Wen Huang, Cong-Zhi Wang, Zhi-Fang Chai, Wei-Qun Shi, A Theoretical study on geometry, bonding nature, and stability of several anhydrous and hydrated In(III), Gd(III) and Yb(III) complexes in liquid scintillator solvents, Inorg. Chim. Acta (2017) http://www.sciencedirect.com/science/article/pii/S0020169317303110

1673 Cemal Parlak, Özgür Alver, A density functional theory investigation on amantadine drug interaction with pristine and B, Al, Si, Ga, Ge doped C60 fullerenes, Chem. Phys. Lett. (2017) http://www.sciencedirect.com/science/article/pii/S0009261417303470

1674 Yachao Wang, Feipeng Wang, Jian Li, et al., Molecular Structure and Electronic Properties of Triolein Molecule under an External Electric Field Related to Streamer Initiation and Propagation, Energies, 10, 510 (2017) http://www.mdpi.com/1996-1073/10/4/510/htm

1675 B.S. Arun Sasi, A.R. Twinkle, C. James, Characteristics of the molecular electron density, delocalization effect and hydrogen bonding interaction of nitroxoline, J. Mol. Struct., 1141, 524 (2017) http://www.sciencedirect.com/science/article/pii/S0022286017304039

1676 Zhiyuan Zhang, Wanrun Jiang, Bo Wang, Zhigang Wang, Quantitative contribution of molecular orbitals to hydrogen bonding in a water dimer: electron density projected integral (EDPI) analysis, Chem. Phys. Lett. (2017) http://www.sciencedirect.com/science/article/pii/S0009261417303585

1677 Chong Wang, Chen Guo, The noble gases adsorption on boron-rich boron nitride nanotubes: A theoretical investigation, Superlatt. Microstruct., 107, 97 (2017) http://www.sciencedirect.com/science/article/pii/S0749603617308728

1678 Peng Jin, Le Yang, Chang Liu, et al., Computational prediction of the endohedral metalloborofullerenes Tin@B40 (n = 1, 2), Theoret. Chem. Acc. (2017) http://link.springer.com/article/10.1007/s00214-017-2087-x

1679 Qing Ma, Tao Jiang, Yu Chi, et al., A novel multi-nitrogen 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane based energetic cocrystal with 1-methyl-3,4,5-trinitropyrazole as a donor: experimental and theoretical investigations of intermolecular interactions, New J. Chem. (2017) http://pubs.rsc.org/en/content/articlelanding/2017/nj/c6nj03976f#!divAbstract

1680 Jing Wang, Jing Lu, Jingping Zhang, Tuning the electronic and optical properties of diphenylsulphone based thermally activated delayed fluorescent materials via structural modification: A theoretical study, Dys Pigments, 143, 42 (2017) http://www.sciencedirect.com/science/article/pii/S0143720816306015

1681 Caio L. Firme, Norberto K.V. Monteiro, Sérgio R.B. Silva, QTAIM and NCI analysis of intermolecular interactions in steroid ligands binding a cytochrome P450 enzyme – Beyond the most obvious interactions, Comput. Theor. Chem., 1111, 40 (2017) http://www.sciencedirect.com/science/article/pii/S2210271X17301949

1682 Rui-Fang Lan, Yun-Fan Yang, Yan-Zhen Ma, Yong-Qing Li, The theoretical study of excited-state intramolecular proton transfer of 2,5-bis(benzoxazol-2-yl)thiophene-3,4-diol, Spectrochim. Acta A (2017) http://www.sciencedirect.com/science/article/pii/S138614251730286X

1683 Mehdi D. Esrafili, Parisasadat Mousavian, Unusual cooperativity effects between halogen bond and donor-acceptor interactions: The role of orbital interaction, Chem. Phys. Lett. (2017) http://www.sciencedirect.com/science/article/pii/S0009261417303755

1684 Huijuan Yuan, Songyan Feng, Keke Wen, et al., A quantum-chemical insight into the tunable fluorescence color and distinct photoisomerization mechanisms between a novel ESIPT fluorophore and its protonated form, Spectrochim. Acta A (2017) http://www.sciencedirect.com/science/article/pii/S1386142517302925

1685 Papiya Parbat, Alka Devi, Vikas D. Ghule, Computational assessment of nitrogen-rich peracids: a family of peroxide-based energetic materials, RSC Adv., 7, 21585 (2017) http://pubs.rsc.org/en/Content/ArticleLanding/2017/RA/C7RA02201H#!divAbstract

1686 Huili Xu, Jianbo Cheng, Xin Yang, et al., Interplay between the σ-tetrel bond and σ-halogen bond in PhSiF3⋯4-iodopyridine⋯N-base, RSC Adv., 7, 21713 (2017) http://pubs.rsc.org/en/content/articlehtml/2017/ra/c7ra02068f

1687 Wenyuan Huang, Javix Thomas, Wolfgang Jaeger, Yunjie Xu, Tunnelling and barrier-less motions in the 2-fluoroethanol-water complex: a rotational spectroscopic and ab initio study, Phys. Chem. Chem. Phys. (2017) http://pubs.rsc.org/-/content/articlehtml/2017/cp/c7cp01666b

1688 Vojtech Vargaa, Karel Macha, Jiří Pinkas, et al., Synthesis, structure, spectral properties and theoretical studies of two half-sandwich titanium-complexes with adamantoxy ligands, J. Mol. Struct., 1142, 248 http://www.sciencedirect.com/science/article/pii/S002228601730515X

1689 Mehdi D. Esrafili, Asma Sadr-Mousavi, Modulating of the pnicogen-bonding by a H⋯π interaction: Investigation of substituent, cooperativity and solvent effects, J. Mol. Graph. Model. (2017) http://www.sciencedirect.com/science/article/pii/S109332631730058X

1690 Ling Lin, Dong-Hui Chen, Rongmin Yu, et al., Photo- and electro-luminescence of three TADF binuclear Cu(I) complexes with functional tetraimine ligands, http://pubs.rsc.org/en/content/articlehtml/2017/tc/c7tc00443e

1691 Mostafa Khademi Shamamia, Reza Ghiasi, The Analysis of Os≡C Bond and Electric Field Influence on the Properties in the Osmium Carbyne Complex OsCl3 (≡CCH2CMe3 )(PH3 )2: A Theoretical Insight, J. Chin. Chem. Soc. (2017) http://onlinelibrary.wiley.com/doi/10.1002/jccs.201700020/full

1692 Osvaldo Yanez, Alejandro Vasquez-Espinal, Diego Inostroza, et al., A Fukui function-guided genetic algorithm. Assessment on structural prediction of Sin (n = 12–20) clusters, J. Comput. Chem. (2017) http://onlinelibrary.wiley.com/doi/10.1002/jcc.24810/full

1693 Rui Zhao, Li Sheng, Kunqi Gao, Prediction of Neutral Noble Gas Compounds LiNgF (Ng = Kr, Xe and Rn), Comput. Theor. Chem. (2017) http://www.sciencedirect.com/science/article/pii/S2210271X17302050

1694 Xin-Juan Hou, Huiquan Li, Peng He, et al., Structural and electronic analysis of Li/Al layered double hydroxides and their adsorption for CO2, Appl. Surf. Sci. (2017) http://www.sciencedirect.com/science/article/pii/S0169433217312230

1695 Dariusz W. Szczepanik, Miquel Sola, Marcin Andrzejak, et al., The role of the long-range exchange corrections in the description of electron delocalization in aromatic species, J. Comput. Chem. (2017)

1696 Renqing Lü, Chongchong Wu, Jin Lin, et al., Theoretical study on interactions between Trifluoromethanesulfonate (Triflate) based ionic liquid and thiophene, J. Mol. Liq, 237, 289 (2017) http://www.sciencedirect.com/science/article/pii/S0167732216341228

1697 R. Radhika, R. Shankar, S. Vijayakumar, et al., Role of 6-Mercaptopurine in the potential therapeutic targets DNA base pairs and G-quadruplex DNA: insights from Quantum chemical and Molecular dynamics simulations, J. Biomol. Struct. Dyn. (2017) http://www.tandfonline.com/doi/abs/10.1080/07391102.2017.1323013

1698 Junshan Sun, Yinfeng Han, An octupolar bis(porphyrinato) terbium(III) complex with the highest off-resonant hyperpolarizability, RSC Adv., 7 , 22855 (2017) http://pubs.rsc.org/en/Content/ArticleLanding/2017/RA/C7RA03033A#

1699 Xinying Li, AuRnX and XAuRn (X=F - I and OH), Chemistry Select (2017) http://onlinelibrary.wiley.com/doi/10.1002/slct.201700600/full

1700 Gulsen Turkoglua, M. Emin Cinar, Turan Ozturk, Organoboron copolymers containing thienothiophene and selenophenothiophene analogues: optical, electrochemical and fluoride sensing properties, RSC Adv., 7, 23197 (2017) http://pubs.rsc.org/en/content/articlehtml/2017/ra/c7ra01793f
1701 Michell O. Almeida, Daiane Barros, Sheila C. Araujo, et al., Study on molecular structure, spectroscopic properties (FTIR and UV–Vis), NBO, QTAIM, HOMO-LUMO energies and docking studies of 5-fluorouracil, a substance used to treat cancer, Spectrochim. Acta A (2017) http://www.sciencedirect.com/science/article/pii/S1386142517303487

1702 Avat Arman Taherpour, Morteza Jamshidi, Omid Rezaei, DFT and TD-DFT Theoretical Studies on Photo-induced Electron Transfer Process on [Cefamandole].C60 Nano-Complex, J. Mol. Graph. Model. (2017) http://www.sciencedirect.com/science/article/pii/S1093326316301991

1703 Yenal Gökpek, Metin Bilge, Duygu Bilge, et al., Adsorption mechanism, structural and electronic properties: 4-Phenylpyridine & undoped or doped (B or Si) C60, J. Mol. Liq. (2017) http://www.sciencedirect.com/science/article/pii/S0167732216335164

1704 Chiming Wang, Xin Chen, Dongdong Qi, et al., Unraveling the formation mechanism of subphthalocyanine. Density functional theory studies, Inorg. Chem. Commun. (2017) http://www.sciencedirect.com/science/article/pii/S1387700317303027

1705 Mehdi D. Esrafili, N2O reduction over a fullerene-like boron nitride nanocage: A DFT study, Phys. Lett. A (2017) http://www.sciencedirect.com/science/article/pii/S0375960117300117

1706 Bing Xu, Peipei Shi, Tengfei Huang, et al., Double and Triple Si‒H‒M Bridge Bonds: Matrix Infrared Spectra and Theoretical Calculations for Reaction Products of Silane with Ti, Zr, and Hf Atoms, J. Phys. Chem. A (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.6b12217

1707 Jian Zhang, Tingyu Li, Properties of electronically excited states of four squaraine dyes and their complexes with fullerene C70: A theoretical investigation, Spectrochim Acta A (2017) http://www.sciencedirect.com/science/article/pii/S1386142517303645

1708 Long-Kun Xu, Ting-Jun Bi, Mei-Jun Ming, et al., Photoinduced charge-transfer electronic excitation of tetracyanoethylene/tetramethylethylene complex in dichloromethane, Chem. Phys. Lett., 679, 158 (2017) http://www.sciencedirect.com/science/article/pii/S000926141730427X

1709 Liyuan Chai, Jinqin Yang, Ning Zhang, et al., Structure and spectroscopic study of aqueous Fe(III)-As(V) complexes using UV-Vis, XAS and DFT-TDDFT, Chemosphere (2017) http://www.sciencedirect.com/science/article/pii/S0045653517307130

1710 Weijiang He, Yang Jiao, Jianping Zhu, et al., Synergetic effect between spin crossover and luminescence in complex [Fe(bpp)2][BF4]2 (bpp=2,6-bis(pyrazol-1-yl)pyridine), J. Mater. Chem. C (2017) http://pubs.rsc.org/en/content/articlehtml/2017/tc/c7tc00507e

1711 Jing Zhang, Guotao Liu, Xiao-Yan Wang, et al., Multistate near-infrared electrochromism and electron transfer in different oligotriphenylamine systems, Dyes Pigments, 143, 416 (2017) http://www.sciencedirect.com/science/article/pii/S0143720817308641

1712 Hugo Lingua, François Vibert, Dominique Mouysset, et al., Iron(II)/copper(I)-mediated stereoselective carbozincation of ynamides. One-pot synthesis of α-allyl-tetrasubstituted-enamides, Tetrahedron (2017) http://www.sciencedirect.com/science/article/pii/S0040402017304660

1713 Ling-Jun He, Jian Wang, Jie Chen, et al., The effect of relative position of the π-spacer center between donor and acceptor on the overall performance of D-π-A dye: a theoretical study with organic dye, Electrochim Acta, 241, 440 (2017) http://www.sciencedirect.com/science/article/pii/S0013468617309623

1714 Ning Du, Huihui Yang, Hongshan Chen, Covalent vs Ionic Bonding in Al-C Clusters, J. Phys. Chem. A (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b01532

1715 NONO JEAN Hubert, Désiré Bikélé Mama, Julius Numbonui Ghogomua, YOUNANG ELIE, A Density Functional Theory Study of Structural and Bonding Properties of Complexes Obtained from First-Row Transition Metal Chelation by 3-Alkyl-4-Phenylacetylamino-4,5-Dihydro-1h-1,2,4-Triazol-5-Ones and Its Derivatives., Bioinorg. Chem. Appl. (2017) https://www.hindawi.com/journals/bca/aip/5237865/

1716 Sheng-Jie Lu, Hong-Guang Xu, Xi-ling Xu, Wei-Jun Zheng, Anion Photoelectron Spectroscopy and Theoretical Investigation on Nb2Sinˉ/0 (n = 2−12) Clusters, J. Phys. Chem. C (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b01904

1717 Hossein Roohi, Layla Maleki, Maryam Erfani Moradzadeh, Exploring electronic properties and NO gas sensitivity of Si-doped SW-BNNTs under axial tensile strain, J. Mater. Sci. (2017) http://link.springer.com/article/10.1007/s10853-017-1146-y

1718 Sabnam S. Ullah, Lakhya Jyoti Mazumder, Samhita Kaushik, et al., Electronic Structure, Stability, and Aromaticity of H2B2XH (X = N, P) Molecules: A Theoretical Study, Comput. Theor. Chem. (2017) http://www.sciencedirect.com/science/article/pii/S2210271X17302323

1719 Cuiping Zhai, Ping Zhang, Peng Peng, et al., Hydrogen bonding and π-π stacking in nicotinamide/H2O mixtures, Spectrochim Acta A (2017) http://www.sciencedirect.com/science/article/pii/S1386142517303876

1720 Xinhong Qiu, Wu Wang, Removal of borate by layered double hydroxides prepared through microwave-hydrothermal method, J. Water. Process Eng., 17, 271 (2017) http://www.sciencedirect.com/science/article/pii/S221471441730034X

1721 Benteng Song, An-Ya Lo, Jiqing Wang, Theoretical study of olefin protonation reactions confined inside mordenite zeolite by energy decomposition analysis, Mol. Catal., 437, 47 (2017) http://www.sciencedirect.com/science/article/pii/S2468823117302560

1722 Haijie Zhang, Oona Kupiainen-Määttä, Xiuhui Zhang, et al., The enhancement mechanism of glycolic acid on the formation of atmospheric sulfuric acid–ammonia molecular clusters, J. Chem. Phys., 146, 184308 (2017) http://aip.scitation.org/doi/10.1063/1.4982929

1723 Jinting Ye, Li Wang, Hongqiang Wang, et al., Efficient enhancement of second order nonlinear optical response by complexing metal cations in conjugated 7-substituted coumarin, Org. ELect., 47, 152 (2017) http://www.sciencedirect.com/science/article/pii/S156611991730215X

1724 Zhengyang Gao, Yi Ding, DFT study of CO2 and H2O co-adsorption on carbon models of coal surface, J. Mol. Model., 23, 187 (2017) http://link.springer.com/article/10.1007/s00894-017-3356-2

1725 Marco Bortoluzzi, Cristiana Cesari, Iacopo Ciabatti, et al., Reactions of Platinum Carbonyl Chini Clusters with Ag(NHC)Cl Complexes: Formation of Acid–Base Lewis Adducts and Heteroleptic Clusters, Inorg. Chem. (2017) http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.7b00665

1726 Qiang Zhao, Theoretical study of noncovalent interactions in XCN···YO2H (X = F, Cl, Br, I; Y = P, As, Sb) complexes, J. Mol. Model., 23, 188 (2017) http://link.springer.com/article/10.1007/s00894-017-3358-0

1727 Francisco C. Franco, Jr. Allan Abraham B. Padama, On the Structural and Optoelectronic Properties of Chemically Modified Oligothiophenes with Electron-Withdrawing Substituents for Organic Solar Cell Applications: A DFT/TDDFT Study, J. Phys. Soc. Jpn., 86, 064802 (2017) http://journals.jps.jp/doi/abs/10.7566/JPSJ.86.064802

1728 Yafei Luo, Zhongzhu Chen, Dianyong Tang, et al., Theoretical insights into the selectivity of 1,6-enyne cycloisomerization on gold clusters: orbital interaction role, Comput. Theor. Chem. (2017) http://www.sciencedirect.com/science/article/pii/S2210271X17302402

1729 Qiangli Zhao, Feng-yi Liu, Weina Wang, et al., Reactions between hydroxyl-substituted alkylperoxy radicals and Criegee intermediates: Correlations of the electronic characteristics of methyl substituents and the reactivity, Phys. Chem. Chem. Phys. (2017) http://pubs.rsc.org/en/Content/ArticleLanding/2017/CP/C7CP00869D#!divAbstract

1730 Peng Wang, Wenjing Zhang, Xi-Ling Xu, et al., Gas phase anion photoelectron spectroscopy and theoretical investigation of gold acetylide species, J. Chem. Phys., 146, 194303 (2017) http://aip.scitation.org/doi/full/10.1063/1.4983304

1731 Nery Villegas-Escobar, Daniela E. Ortega, Diego Cortés-Arriagada, et al., Why Low Valent Lead(II) Hydride Complex Would be a Better Catalyst for CO2 Activation Than Its 14 Group Analogs? J. Phys. Chem. C (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b00278

1732 Fahimeh Shojaie, A comprehensive density functional theory study on molecular structures of (5, 5) Carbon Nanotube doped with B, N, Al, Si, P, Co, and Ni, Comput. Theor. Chem. (2017) http://www.sciencedirect.com/science/article/pii/S2210271X17302414

1733 Donglin Li, Yonggang Yang, Chaozheng Li, Yufang Liu, The Influence of the Hydrogen Bond on NIAD-4 for Use in the Optical Imaging of Amyloid Fibrils, Phys. Chem. Chem. Phys. (2017) http://pubs.rsc.org/en/content/articlelanding/2017/cp/c7cp02268a

1734 Yini Zuo, Zhishan Su, Junming Wang, Changwei Hu, Theoretical study on the mechanism and selectivity of asymmetric cycloaddition reactions of 3-vinylindole catalyzed by chiral N,N'-dioxide-Ni(II) complex, Catal. Today (2017) http://www.sciencedirect.com/science/article/pii/S0920586117303541

1735 Ivan V Ananyev, Valentina A. Karnoukhova, Artem O. Dmitrienko, Konstantin A. Lyssenko, Toward a Rigorous Definition of a Strength of Any Interaction Between Bader’s Atomic Basins, J. Phys. Chem. A (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b01495

1736 S.S. Sreejith, Nithya Mohan, M.R. Prathapachandra Kurup, Experimental and theoretical investigations on Pd(II) host-guest compound: Deciphering the structural and electronic features of a potential bioactive complex, J. Mol. Struct. (2017) http://www.sciencedirect.com/science/article/pii/S0022286017306804

1737 Badrosadat Seyedhosseini, Mohammad Izadyar, Mohammad Reza Housaindokht, A Computational Exploration of H2S and CO2 Capture by Ionic Liquids Based on α-Amino Acid Anion and N7,N9-Dimethyladeninium Cation, J. Phys. Chem. A (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b01280

1738 Rafael Alcalde, Alberto Gutiérrez, Mert Atilhan, et al., Insights into Glycol Ethers – Alkanol Mixtures from a Combined Experimental and Theoretical Approach, J. Phys. Chem. B (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpcb.7b03598

1739 Jonathan F. Kucharyson, Lei Cheng, Siu On Tung, et al., Predicting the Potentials, Solubilities and Stabilities of Metal-Acetylacetonates for Non-Aqueous Redox Flow Batteries Using Density Functional Theory Calculations, J. Mater. Chem. A (2017) http://pubs.rsc.org/en/content/articlelanding/2017/ta/c7ta01285c

1740 Viktor Vargaljuk, Sergiy Okovytyy, Volodymyr Polonskyy, et al., Copper Crystallization from Aqueous Solution: Initiation and Evolution of the Polynuclear Clusters, J. Clust. Sci. (2017) http://link.springer.com/article/10.1007/s10876-017-1239-4

1741 Theoretical Investigation of Suitable Pore Sizes of Membranes by DFT for Vanadium Redox Flow Batteries, ChemElectroChem (2017) http://onlinelibrary.wiley.com/doi/10.1002/celc.201700244/full

1742 Jian Wang, Jinglin You, Min Wang, et al., In-situ studies on the micro-structure evolution of A2W2O7 (A = Li, Na, K) during melting by high temperature Raman spectroscopy and density functional theory, Spectrochim Acta A (2017) http://www.sciencedirect.com/science/article/pii/S1386142517304225

1743 Vytor Oliveira, Dieter Cremer, Transition from metal-ligand bonding to halogen bonding involving a metal as halogen acceptor a study of Cu, Ag, Au, Pt, and Hg complexes, Chem. Phys. Lett., 681, 56 (2017) http://www.sciencedirect.com/science/article/pii/S0009261417304918

1744 Diego Cortés-Arriagada, Nery Villegas-Escobar, A DFT analysis of the adsorption of nitrogen oxides on Fe-doped graphene, and the electric field induced desorption, Appl. Surf. Sci. (2017) http://www.sciencedirect.com/science/article/pii/S0169433217315179

1745 Saeedreza Emamian, A Molecular Electron Density Theory Study of [3+2] Cycloaddition Reaction between Azomethine Ylides and Electron-Deficient Nitroalkenes, ChemistrySelect (2017) http://onlinelibrary.wiley.com/doi/10.1002/slct.201700198/full

1746 Y. Y. Pan, J. Huang, Z. M. Wang, et al., Computational investigation on the large energy gap between the triplet excited-states in acenes, RSC Adv., 7, 26697 (2017) http://pubs.rsc.org/en/content/articlehtml/2017/ra/c7ra02559a

1747 Sheena Mary, Ebtehal Al-Abdullah, Haya Aljohar, et al., 4-[(4-Acetylphenyl)amino]-2-methylidene-4-oxobutanoic acid, a newly synthesized amide with hydrophilic and hydrophobic segments: Spectroscopic characterization and investigation of reactive properties, J. Serb. Chem. Soc. (2017) http://shd-pub.org.rs/index.php/JSCS/article/view/4463

1748 Pei-Pei Zhao, Yong-Cheng Wang, Yang Sheng, Yi-Ming Jia, Theoretical Study of Ni+ Assisted C-C and C-H Bond Activations of Propionaldehyde in the Gas Phase, Comput. Theor. Chem. (2017) http://www.sciencedirect.com/science/article/pii/S2210271X17302657

1749 Prakash L. Verma, Priti Singh, Shridhar P. Gejji, Structure and Electronic Properties of Ion Pairs Accompanying Cyclic Morpholinium Cation and Alkylphosphite Anion Based Ionic Liquids, Chem. Phys. (2017) http://www.sciencedirect.com/science/article/pii/S0301010417301891

1750 Eslam Abroushan, Abedien Zabaradsti, Saeed Farhadi, Ahmad Abodolmaleki, Pnicogen bond interaction between PF2Y (Y = –C☰N, –N☰C) with NH3, CH3OH, H2O, and HF molecules, Struct. Chem. (2017) https://link.springer.com/article/10.1007/s11224-017-0968-1

1751 Feng-Wei Gao, Feng-Yi Zhang, Rong-Lin Zhong, et al., Boron/nitrogen substituted the staggered hetero-dimers: Fascinating intermolecular charge-transfer and large NLO responses, Dyes Pigments (2017) http://www.sciencedirect.com/science/article/pii/S0143720817306472

1752 Heshmatollah Alinezhad, Masoud Darvish Ganji, Elham Soleymani, Mahmood Tajbakhsh, A comprehensive theoretical investigation about the bio-functionalization capability of single walled CNT, BNNT and SiCNT using DNA/RNA nucleobases, Appl. Surf. Sci. (2017) http://www.sciencedirect.com/science/article/pii/S0169433217315532

1753 Jia Tao, Zheng Nannan, Cai Wanqing, et al., Naphthalene Diimide-Based Polymers Consisting of Amino Alkyl Side Groups: Three-Component One-Pot Polymerization and Their Application in Polymer Solar Cells, Acta Chim. Sin. (2017) http://sioc-journal.cn/Jwk_hxxb/CN/abstract/abstract346106.shtml

1754 Yuan Li, Ping Ning, Jinhui Peng, et al., The crucial role of water clusters (H2O)n (n=0-5) on the catalytic oxidation of AsH3: An accurate theoretical investigation, Comput. Theor. Chem. (2017) http://www.sciencedirect.com/science/article/pii/S2210271X17302815

1755 Jing Chen, Zhixun Luo, Hongbing Fu, Jiannian Yao, Photoreactions of Porphyrins Initiated by Deep Ultraviolet Single Photons, J. Phys. Chem. A (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b03635

1756 Pratim Kumar Chattaraj, Debdutta Chakraborty, Ranjita Das, Does Confinement Always Lead to Thermodynamically and/or Kinetically Favorable Reactions ?: A Case Study using Diels-Alder Reactions within ExBox+4 and CB[7], ChemPhysChem (2017) http://onlinelibrary.wiley.com/doi/10.1002/cphc.201700308/full

1757 Qingqing Mei, Huizhen Liu, Minqiang Hou, et al., Selective Hydration of Asymmetric Internal Aryl Alkynes without Directing Groups to α-Aryl Ketones over Cu-based catalyst, New J. Chem. (2017) http://pubs.rsc.org/en/content/articlehtml/2017/nj/c7nj00486a

1758 Jean'ne Shreeve, Ping Yin, Jiaheng Zhang, et al., Polynitro-functionalized Dipyrazolo-1,3,5-triazinanes: Energetic Polycyclization toward High Density and Excellent Molecular Stability, Angew. Chem. Int. Ed. (2017) http://onlinelibrary.wiley.com/doi/10.1002/anie.201704687/full

1759 Aymard Didier Fouegue Tamafo, Julius Numbonui Ghogomu, Nyiang Kennet Nkungli, et al., Quantum Chemical Investigation on the Antioxidant Activity of Neutral and Anionic Forms of Juglone-Metal Chelation and Its Effect on Radical Scavenging Activity, J. Chem. (2017) https://www.hindawi.com/journals/jchem/2017/3281684/

1760 Maryam Derakhshandeh and Majid Monajjemi, NMR Shielding and S-NICS Investigation for Imipenem, Penicillin G, Ticarcillin, Ampicillin and Clavulanic Acid in View point of Bio-Nanotechnology, Orient. J. Chem. (2017) http://www.orientjchem.org/vol33no2/nmr-shielding-and-s-nics-investigation-for-imipenem-penicillin-g-ticarcillin-ampicillin-and-clavulanic-acid-in-viewpoint-of-bio-nanotechnology/

1761 Jiaye Jin, Wei Li, Yuhong Liu, et al., Infrared spectroscopic and theoretical study of the HC2n+1O+ (n = 2–5) cations
, J. Chem. Phys., 146, 214301 (2017) http://aip.scitation.org/doi/full/10.1063/1.4984084

1762 Yuanzuo Li, Beibei Xu, Peng Song, et al., D-A-π-A System: Light Harvesting, Charge Transfer and Molecular Designing , J. Phys. Chem. C (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b02328

1763 Mehdi Ghambarian, Zahra Azizi, Mohammad Ghashghaee, Cluster modeling and coordination structures of Cu+ ions in Al-incorporated Cu-MEL catalysts – a density functional theory study, J. Mex. Chem. Soc., 61, 1 (2017) http://www.jmcs.org.mx/PDFS/V61/1/61-1_01.pdf

1764 Andres G. Algarra, Computational insights into the S3 transfer reaction: A special case of double group transfer reaction featuring bicyclically delocalized aromatic transition state geometries, J. Comput. Chem. (2017) http://onlinelibrary.wiley.com/doi/10.1002/jcc.24844/full

1765 Jiling Gu, Li-Miao Shi, Xiu-Fang Ma, et al., Synthesis and characterization of mononuclear ruthenium complexes with carboxylato, chlorido and phosphine ligands. Crystal structures of [RuCl2{κ2-O,O-O2CC=CH2(CH3)}(PPh3)2], [RuCl2(κ2-O,O-O2CC6H4-2-Cl)(PPh3)2], and [Et3NH][RuCl(SO2)(κ2-C,O-C6H4-2-CO2)(PPh3)2], Inorg. Chim. Acta (2017)

1766 Francis Kirby Bokingo Burnea, Hu Shi, Kyoung Chul Ko, Jin Yong Lee, Reduction potential tuning of first row transition metal MIII/MII (M = Cr, Mn, Fe, Co, Ni) hexadentate complexes for viable aqueous redox flow battery catholytes: A DFT study, Electrochim. Acta (2017) http://www.sciencedirect.com/science/article/pii/S0013468617312331

1767 Zohre Hasanzade, Heidar Raissi, Solvent/co-solvent effects on the electronic properties and adsorption mechanism of anticancer drug Thioguanine on Graphene oxide surface as a nanocarrier: Density Functional Theory Investigation and A Molecular Dynamics, Appl. Surf. Sci. (2017) http://www.sciencedirect.com/science/article/pii/S0169433217316227

1768 Nebojša N. BegovićMilica M. VasićVladimir A. Blagojević, et al., Synthesis and thermal stability of cis-dichloro[(E)-ethyl-2-(2-((8-hydroxyquinolin-2-il)methylene)hidrazinyl)acetate-κ2N]-palladium(II) complex, J. Therm. Anal. Calorim. (2017) https://link.springer.com/article/10.1007/s10973-017-6458-2

1769 Hua Zhang, Yuhui Yang, Hongyan Xiao, et al., Electro-optic property enhancement of bis (N, N-diethyl) aniline based second order nonlinear chromophores by introducing stronger electron acceptor and modifying the π-bridge, J. Mater. Chem. C (2017) http://pubs.rsc.org/en/content/articlehtml/2017/tc/c7tc01175j

1770 Li Ma, Xue-Ling Jin, Hui-Hui Yang, et al., Dissociation of H2 on Mg-coated B12C6N6, Chinese Phys. B, 26, 068801 (2017) http://iopscience.iop.org/article/10.1088/1674-1056/26/6/068801/meta

1771 Peiwen Wang, Nan Zhao, Yizhen Tang, Halogen Bonding in the Complexes of CH3I and CCl4 With Oxygen-Containing Halogen Bond Acceptors, J. Phys. Chem. A (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b04342

1772 Rory P. Kellya, Marta Falconea, Carlos Alvarez Lamsfusb, et al., Metathesis of a UV imido complex: a route to a terminal UV sulfide, Chem. Sci. (2017) http://pubs.rsc.org/en/content/articlehtml/2017/sc/c7sc01111c

1773 H. Farrokhpour, H. Hadadzadeh, K. Eskandari, et al., van der Waals DFT ONIOM study of the adsorption of DNA bases on the Cu(111) nanosurface, Appl. Surf. Sci., 422, 372 (2017) http://www.sciencedirect.com/science/article/pii/S0169433217316859

1774 Choon Wee Kee, Kai Qi Elizabeth Peh, Ming Wah Wong, Coupling Reactions of Alkynyl Indoles and CO2 by Bicyclic Guanidine: Origin of Catalytic Activity? Chem. Asian J. (2017) http://onlinelibrary.wiley.com/doi/10.1002/asia.201700338/full

1775 K Parvathi and Dilip Kumar Maity, Microhydration of Benzoic Acid Molecule and its Dissociation, New J. Chem. (2017) http://pubs.rsc.org/en/content/articlelanding/2017/nj/c7nj01245d

1776 Matías A. Zúñiga, Joel B. Alderete, Gonzalo A. Jaña, Verónica A. Jiménez, Structural insight into the role of Gln293Met mutation on the Peloruside A/Laulimalide association with αβ-tubulin from molecular dynamics simulations, binding free energy calculations and weak interactions analysis, J. Comput. Aided Mol. Des. (2017) https://link.springer.com/article/10.1007/s10822-017-0029-2

1777 Nery Villegas-Escobar, Mie Hφjer Vilhelmsen, Soledad Guti´errez-Oliva, et al., Double Gold Activation of 1-Ethynyl-2-(Phenylethynyl)Benzene Toward 5-exo-dig and 6-endo-dig Cyclization Reactions, Chem. Eur. J. (2017) http://onlinelibrary.wiley.com/doi/10.1002/chem.201701595/full

1778 Christian Espinosa-Bustos, Diego Cortés-Arriagada, Marco Soto-Arriaza, et al., Fluorescence Properties of Aurone Derivatives: An Experimental and Theoretical Study with Some Preliminary Biological Applications, Photochem. Photobiol. Sci. (2017) http://pubs.rsc.org/en/content/articlehtml/2017/pp/c7pp00078b

1779 Pabitra Narayan Samanta, Kalyan Kumar Das, Inhibition activities of catechol diether based non-nucleoside inhibitors against the HIV reverse transcriptase variants: Insights from molecular docking and ONIOM calculations, J. Mol. Graph. Model. (2017) http://www.sciencedirect.com/science/article/pii/S1093326317300724

1780 Santu Biswas, Anup Pramanik, Pranab Sarkar, Computational studies on the mechanism and selectivity of Al8O12 nanocluster for different elimination reactions, Struct. Chem. (2017) https://link.springer.com/article/10.1007/s11224-017-0974-3

1781 Xiaoli Wang, Yongcheng Wang, Shuang Li, Yuwei Zhang, Reaction mechanism of hydrogen cyanide catalyzed by gas-phase titanium, Int. Quantum J. Chem. (2017) http://onlinelibrary.wiley.com/doi/10.1002/qua.25412/full

1782 Ren-Zhong Li, Yang-Yang Liu, Man Yang, Microsolvation of lithium iodide dimer studied by ab initio calculations, Comput. Theor. Chem. (2017) http://www.sciencedirect.com/science/article/pii/S2210271X1730292X

1783 Nyiang Kennet Nkungli, Julius Numbonui Ghogomu, Theoretical analysis of the binding of iron(III) protoporphyrin IX to 4-methoxyacetophenone thiosemicarbazone via DFT-D3, MEP, QTAIM, NCI, ELF, and LOL studies, J. Mol. Model., 23, 200 (2017)

1784 Diego Cortés-Arriagada, Sebastian Miranda-Rojas, Daniela E. Ortega, Alejandro Toro-Labbe, Oxidized and Si-doped Graphene: Emerging Adsorbents for Removal of Dioxane, Phys. Chem. Chem. Phys. (2017) http://pubs.rsc.org/en/content/articlehtml/2017/cp/c7cp03076b

1785 Li-Xue Jing, Li Wang, Zhen-Zhen Chen, et al., Density Functional Theory Study on the First Hyperpolarizabilities of Mono- and Bimetal Ir(I)/Rh(I) 2,2΄-Bidipyrrins Complexes, Chinese J. Struct. Chem. (2017) http://manu30.magtech.com.cn/jghx/CN/abstract/abstract1752.shtml

1786 Qian Gou, Laura B. Favero, Gang Feng, et al., Hossein Sabet-Sarvestani, Mohammad Izadyar, Hossein Eshghi, Theoretical evaluation of the organocatalytic behavior of the negatively charged carbon atom in a fused five-member ring in carbon dioxide transformation to methanol, Energy (2017) http://www.sciencedirect.com/science/article/pii/S0360544217310599

1787 Muddamarri Hanumantha Rao, Vikas D Ghule, Krishnamurthi Muralidharan, 2,4,6-tris[bis(1H-tetrazol-5-yl)amino]-1,3,5-triazine as a nitrogen-rich material, J. Chem. Sci. (2017) https://link.springer.com/article/10.1007/s12039-017-1294-2

1788 Nurettin Menges, İshak Bildirici, Synthesis and evaluation of aromaticity and tautomerization of pyrazolopyridazin(on)es, J. Chem. Sci. (2017) https://link.springer.com/article/10.1007/s12039-017-1293-3

1789 Qian Gou, Laura B. Favero, Gang Feng, et al., Interactions between ketones and alcohols: rotational spectrum and internal dynamics of acetone-ethanol, Chem. Eur. J. (2017) http://onlinelibrary.wiley.com/doi/10.1002/chem.201702090/full

1790 Abul Kalam Biswas, Amitava Das, Bishwajit Ganguly, The influence of noncovalent interactions in metal-free organic dye molecules to augment the efficiency of dye sensitized solar cells: A computational study, Int. J. Quantum Chem. (2017) http://onlinelibrary.wiley.com/doi/10.1002/qua.25415/abstract

1791 B.S. Arun Sasi, R. Jebin, T. Suthan, C. James, Perspective on quantifying electron localization/delocalization, non-linear optical response and vibrational analysis of 4-(dimethylamino)benzaldehyde-2,4-dinitroaniline, J. Mol. Struct. (2017) http://www.sciencedirect.com/science/article/pii/S0022286017308426

1792 M. Aarabi, Z. Mahdavifar, S. Noorizadeh, Adsorption of H2 on Ga24N24 cluster; A density functional theory investigation, Vaccum (2017) http://www.sciencedirect.com/science/article/pii/S0042207X17305560

1793 Jayaraman Jayabharathi, Palanivel Jeeva, Venugopal Thanikachalam, Sekar Panimozhi, Efficient Blue Organic Light-Emittng Diodes Based on Pyrene Phenanthrimidazole and D-π-A Chromophore, J. Photochem. Phtotobiol. A (2017) http://www.sciencedirect.com/science/article/pii/S1010603017305592

1794 Yuanyuan Li, Keke Wen, Songyan Feng, et al., Tunable excited-state intramolecular proton transfer reactions with Nsingle bondH or Osingle bondH as a proton donor: A theoretical investigation, Spectrochim. Acta A (2017) http://www.sciencedirect.com/science/article/pii/S1386142517304900

1795 Meenakshi Joshi, Ayan Ghosh, and Tapan K. Ghanty, Atom and Ion Centered Icosahedral Shaped Subnanometer-Sized Clusters of Molecular Hydrogen, J. Phys. Chem. C (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b02877

1796 Jianyong Yuan, Yizhong Yuan, Xiaohui Tian, et al., Insights into the Photobehavior of Fluorescent Oxazinone, Quinazoline, and Difluoroboron Derivatives: Molecular Design Based on the Structure−Property Relationships, J. Phys. Chem. C (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b01360

1797 Metin BİLGE, ADSORPTION MECHANISM AND STRUCTURAL INVESTIGATION OF DOPED C60 FULLERENES WİTH PENTYLAMINE, Anadolu University Journal of Science and Technology A- Applied Sciences and Engineering, 18, 324 (2017) http://dergipark.gov.tr/download/article-file/309907

1798 Jie Pan, Hang Yin, Yu-Zhong Xie, et al., The conversion of donor to acceptor and rational design for diketopyrrolopyrrole-containing small molecule acceptors by introducing nitrogen-atoms for organic solar cells, RSC Adv., 7, 31800 (2017) http://pubs.rsc.org/en/content/articlehtml/2017/ra/c7ra02360j

1799 Gennaro Pescitelli, Lorenzo Di Bari, Exciton coupling between enones: Quassinoids revisited, Chirality (2017) http://onlinelibrary.wiley.com/doi/10.1002/chir.22711/full

1800 Chao Qin, Fuxing Kang, Wei Zhang, et al., Environmentally-relevant concentrations of Al(III) and Fe(III) cations induce aggregation of free DNA by complexation with phosphate group, Water Res., 123, 58 (2017) http://www.sciencedirect.com/science/article/pii/S0043135417305195

1801 Olga V. Dorofeeva, Oxana N. Ryzhova, Taisiya A. Suchkova, Enthalpies of Formation of Hydrazine and Its Derivatives, J. Phys. Chem. A (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b04914

1802 ITALO CURVELO DOS ANJOS, AVALIAÇÃO TOPOLÓGICA DA ESTRUTURA ELET RÔNICA DE COMPOSTOS MESOIÔNICOS, Thesis of UNIVERSIDADE FEDERAL DA PARAÍBA, http://bdtd.biblioteca.ufpb.br/bitstream/tede/9009/2/arquivototal.pdf

1803 Donghai Yu, Chunying Rong, Tian Lu, et al., Aromaticity and antiaromaticity of substituted fulvene derivatives: Perspective from information-theoretic approach in density functional reactivity theory, Phys. Chem. Chem. Phys. (2017) http://pubs.rsc.org/en/content/articlelanding/2017/cp/c7cp03544f#!divAbstract

1804 Yonggang Yang, Donglin Li, Chaozheng Li, et al., Hydrogen bond strengthening induces fluorescence quenching of PRODAN derivative by turning on twisted intramolecular charge transfer, Spectrochim Acta A, 187, 68 (2017) http://www.sciencedirect.com/science/article/pii/S1386142517305073

1805 Xiayu Zhou, Donghai Yu, Chunying Rong, et al., Anomeric Effect Revisited: Perspective from Information-Theoretic Approach in Density Functional Reactivity Theory, Chem. Phys. Lett. (2017) http://www.sciencedirect.com/science/article/pii/S0009261417306024

1806 Francisco Adasme-Carreño, Jans Alzate-Morales, Joel Ireta, Modeling Cooperative Effects in Halogen-Bonded Infinite Linear Chains, Phys. Chem. Chem. Phys. (2017) http://pubs.rsc.org/en/content/articlehtml/2017/cp/c7cp03078a

1807 Natarajan Sathiyamoorthy Venkataramanan, Ambigapathy Suvitha, Aswini Vijayaraghavan, Subbiah Thamotharan, Investigation of inclusion complexation of acetaminophen with pillar [5]arene: UV–Vis, NMR and quantum chemical study, J. Mol. Liq., 241, 782 (2017) http://www.sciencedirect.com/science/article/pii/S0167732217319426

1808 Elias E. Elemike, Henry U. Nwankwo, Damian C. Onwudiwe, Eric C. Hosten, Synthesis, crystal structures, quantum chemical studies and corrosion inhibition potentials of 4-(((4-ethylphenyl)imino)methyl)phenol and (E)-4-((naphthalen-2-ylimino) methyl) phenol Schiff bases, J. Mol. Struct., 1147, 252 (2017) http://www.sciencedirect.com/science/article/pii/S0022286017308852

1809 Yi Zou, Yan Wang, Fang Wang, et al., Discovery of potent IDO1 inhibitors derived from tryptophan using scaffold-hopping and structure-based design approaches, Eur. J. Med. Chem. (2017) http://www.sciencedirect.com/science/article/pii/S0223523417304853

1810 Wen-li Cao, Jia-jia Guo, Xiang Chen, et al., Synthesis, characterization, thermal properties and theoretical investigation on Bis(guanidinium) 4,4′- Azo-1H-1,2,4-triazol-5-one, J. Mol. Struct. (2017) http://www.sciencedirect.com/science/article/pii/S0022286017308955

1811 Yanhua Wang, Yuchen Zhang, Zhijian Xu, et al., Intramolecular C−S⋅⋅⋅O=S(C) chalcogen bonds: A theoretical study of the effects of substituents and intermolecular hydrogen bonds, Comput. Theor. Chem. (2017) http://www.sciencedirect.com/science/article/pii/S2210271X17303158

1812 Zhuo Zhe Li, An Yong Li, Monocyclic Aromatic Compounds BnRgn(n-2)+ of Boron and Rare Gases, Phys. Chem. Chem. Phys. (2017) http://pubs.rsc.org/en/content/articlelanding/2017/cp/c7cp00316a

1813 Fehmi Bardak, Investigation of Electronic Structure - Bioactive Nature Relation in Niacin Derivates by DFT Calculations and Molecular Docking, CBU J. of Sci., 13, 333 (2017) http://dergipark.gov.tr/cbayarfbe/issue/29779/319815

1814 Sumit S. Chourasiya, Dhara Patel, C. M. Nagaraja, et al., Sulfonamide vs.Sulfonimide: Tautomerism and Electronic Structure Analysis of N-Heterocyclic Arenesulfonamides, New J. Chem. (2017) http://pubs.rsc.org/en/content/articlehtml/2017/nj/c7nj01353a

1815 Yang Li, Tian-Shu Chu, A DFT/TDDFT Study on the Sensing Mechanism of a Fluorescent Probe for Hydrogen Sulfide: Excited State Intramolecular Proton Transfer Coupled Twisted Intramolecular Charge Transfer, J. Phys. Chem. A (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b02606

1816 Xue Wu, Zhidong Chang, Benjamin John Blamo, et al., Strategy for extractant residual reduction: Experimental and computational investigation of fluorinated phosphate, Fluid Phase Equilibr. (2017) http://www.sciencedirect.com/science/article/pii/S0378381217302583

1817 Majid Monajjem, Graphene/(h-BN) n/X-doped graphene as anode material in lithium ion batteries (X= Li, Be, B and N), Maced. J. Chem. Chem. En., 36, 101 (2017) http://www.mjcce.org.mk/index.php/MJCCE/article/download/1134/558

1818 Yanzhen Ma, Yunfan Yang, Ruifang Lan, Yong-Qing Li, Effect of Different Substituted Groups on Excited State Intramolecular Proton Transfer of 1-(Acylamino)-Anthraquinons, J. Phys. Chem. C (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b01726

1819 Wenqian Li, Jian Wang, Xi Yan, et al., Electronic structures and photophysical properties of phosphorescent platinum (II) complexes with tridentate C^N*N cyclometalated ligands, Appl. Organometal Chem. (2017) http://www.mjcce.org.mk/index.php/MJCCE/article/view/1134

1820 Avat Arman Taherpour, Morteza Jamshidi, Omid Rezaei, Recognition of switching on or off fluorescence emission spectrum on the Schiff-bases as a Mg2+ chemosensor: A first principle DFT and TD-DFT study, J. Mol. Struct. (2017) http://www.sciencedirect.com/science/article/pii/S0022286017308505

1821 Piao He, Le Wu, Jinting Wu, et al., Green Energetic Nitrogen-rich Salts of 1,1'-Dinitramino-5,5'-Bistetrazolate, Chem. Eur. J. (2017) http://onlinelibrary.wiley.com/doi/10.1002/chem.201702759/abstract

1822 Mikhail A. Kinzhalov, Anzhelika A. Eremina, Daniil M. Ivanov, et al., Halogen and chalcogen bonding in dichloromethane solvate of cyclometalated iridium(III) isocyanide complex, Zeitschrift für Kristallographie - Crystalline Materials (2017) https://www.degruyter.com/view/j/zkri.ahead-of-print/zkri-2017-2065/zkri-2017-2065.xml

1823 Hubert Jean Nono, Désiré Bikélé Mama, Julius Numbonui Ghogomu, Elie Younang, A DFT Study of Structural and Bonding Properties of Complexes Obtained from First-Row Transition Metal Chelation by 3-Alkyl-4-phenylacetylamino-4,5-dihydro-1H-1,2,4-triazol-5-one and Its Derivatives, Bioinorg. Chem. Appl. (2017) https://www.hindawi.com/journals/bca/2017/5237865/

1824 Martin C. Schwarzer, Ryosuke Konno, Takayuki Hojo, et al., Combined Theoretical and Experimental Studies of Nickel-Catalyzed Cross-Coupling of Methoxyarenes with Arylboronic Es-ters via C–O Bond Cleavage, J. Am. Chem. Soc. (2017) http://pubs.acs.org/doi/abs/10.1021/jacs.7b04279

1825 Yang Wang, Yan Qiao, Donghui Wei, Mingsheng Tang, Computational study on NHC-catalyzed enantioselective and chemoselective fluorination of aliphatic aldehydes, Org. Chem. Front. (2017) http://pubs.rsc.org/en/content/articlehtml/2017/qo/c7qo00436b

1826 Jun Li, Li Yang, Guozhen Zhang, Jun Jiang, Tuning Light Absorption in Platinum(II) Terpyridyl π-Conjugated Complexes: A First-Principle Study, J. Phys. Chem. A (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b03301

1827 Fatemeh Pakzad, Ali Ebrahimi, Abolfazl Azizi, Tanshinone I and isotanshinone I: the effects of media, isomerization and complexation on structural and electronic parameters, Comput. Theor. Chem. (2017) http://www.sciencedirect.com/science/article/pii/S2210271X17303249

1828 Masashi Mamada, Ko Inada, Takeshi Komino, et al., Highly Efficient Thermally Activated Delayed Fluorescence from an Excited-State Intramolecular Proton Transfer System, ACS Cent. Sci. (2017) http://pubs.acs.org/doi/full/10.1021/acscentsci.7b00183

1829 Giuseppe Calogero, Ilaria Citro, Gaetano Di Marco, et al., Electronic and charge transfer properties of bio-inspired flavylium ions for applications to TiO2-based dye-sensitized solar cells, Photochem. Photobiol. Sci. (2017) http://pubs.rsc.org/en/content/articlehtml/2017/pp/c7pp00039a

1830 Aleksey A. Kocherzhenko, Xochitl A Sosa Vazquez, Joel M. Milanese, Christine Marie Isborn, Absorption Spectra for Disordered Aggregates of Chromophores Using the Exciton Model, J. Chem. Theory Comput. (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b00477

1831 Rabia Ayub, Raffaello Papadakis, Kjell Jorner, et al., The Cyclopropyl Group: An Excited State Aromaticity Indicator? Eur. J. Chem. (2017) http://onlinelibrary.wiley.com/doi/10.1002/chem.201701404/full

1832 Hua-Jin Zhai, Jin-Chang Guo, Lin-Yan Feng, et al., Coaxial Triple-Layered versus Helical Be6B11- Cluster: Dual Structural Fluxionality and Multifold Aromaticity, Angew. Chem. (2017) http://onlinelibrary.wiley.com/doi/10.1002/ange.201703979/full

1833 Ali Elhampour, Firouzeh Nemati, Hossein Taherpour Nahzomi, Vahid Mohagheghi, Magnetic nanoparticle-supported tetrazole-functionalized palladium catalyst: synthesis, DFT study and application for Sonogashira and Heck cross-coupling reactionsm, Res. Chem. Intermed. (2017) https://link.springer.com/article/10.1007/s11164-017-3018-0

1834 Juan J. Martínez Medina, Evelina G. Ferrer, Patricia A.M. Williams, Nora B. Okulik, Theoretical investigation of the conformational space of baicalin, J. Mol. Graph. Model. (2017) http://www.sciencedirect.com/science/article/pii/S1093326317304035

1835 Pengju Jing, Huihui Yang, Ning Du, et al., The geometric and electronic structures of AlnNam (n=5, 6; n+m≤10) clusters, Comput. Theor. Chem. (2017) http://www.sciencedirect.com/science/article/pii/S2210271X17303274

1836 Ana Catarina O. Magalhães, Joaquim C.G. Esteves da Silva, Luís Pinto da Silva, DFT Calculation of the Absorption Properties of Brown Carbon Chromophores Generated by Catechol Heterogeneous Ozonolysis, ACS Earth Space Chem. (2017) http://pubs.acs.org/doi/abs/10.1021/acsearthspacechem.7b00061

1837 Rafael Ramis, Joaquin Ortega-Castro, Bartolomé Vilanova, et al., Cu(II) Binding Sites in N-Terminally Acetylated α-Synuclein: A Theoretical Rationalization, J. Phys. Chem. A (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b03165

1838 Chithiraivel Balakrishnan, M.A. Neelakantan, Sharmila Banerjee, A zwitterionic pH responsive ESIPT-Based fluorescence “Turn-On” Al3+ ion sensing probe and its bioimaging applications, Sensor. Actuat. B-Chem., 253, 1012 (2017) http://www.sciencedirect.com/science/article/pii/S0925400517312388

1839 Xiao Yuan, Xiaojia Xu, Chengxi Zhao, et al., A novel colorimetric and fluorometric fluoride ion probe based on photoinduced electron transfer signaling mechanism, Sensor. Actuat. B-Chem. (2017) http://www.sciencedirect.com/science/article/pii/S0925400517312522

1840 Zarina M. Bikbaeva, Alexander S. Novikov, Vitalii V. Suslonov, et al., Metal-mediated Reactions between Dialkylcyanamides and Acetamidoxime Generate Unusual (Nitrosoguanidinate)Nickel(II) Complexes, Dalton Trans. (2017) http://pubs.rsc.org/en/content/articlehtml/2017/dt/c7dt01960b

1841 Yu-Yu Liu, Jie-Wei Li, Yi-Fan Bo, et al., Theoretical Studies on the Structures and Opto-Electronic Properties of Fluorene-Based Strained Semiconductors, Acta Phys. -Chim. Sin., 33, 1803 (2017) http://www.whxb.pku.edu.cn/full/WHXB20170902_EN.htm

1842 Tingting You, Xiufeng Lang, Anping Huang, Penggang Yin, A DFT study on surface-enhanced Raman spectroscopy of aromatic dithiol derivatives adsorbed on gold nanojunctions, Spectrochim. Acta A, 188, 222 (2018) http://www.sciencedirect.com/science/article/pii/S1386142517305644

1843 Quanjie Zhong, Shenye Liu, Jiayi Zhu, et al., Theoretical and experimental research on the third-order nonlinear optical properties of the N-6-hydroxy-hexyl-4-azophenyl-carbazol, J. Nonlinear Opt. Phys., 26, 1750027 (2017) http://www.worldscientific.com/doi/pdf/10.1142/S0218863517500278

1844 Luís Pinto da Silva, Theoretical Study of the Ring-Opening of Epoxides Catalyzed by Boronic Acids and Pyridinic Bases, J. Phys. Chem. C (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b04157

1845 Yingxin Sun, Dan Zheng, Supeng Pei, Dongli Fan, New Theoretical Insights into the Contributions of Polymethylbenzene and Alkene Cycles to Methanol-to-Propene in H-FAU Zeolite, J. Phys. Chem. C (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b01991

1846 Oleg A. Levitskiy, Dmitry B. Eremin, Alexey V. Bogdanov, Tatiana V. Magdesieva, Twisted diarylnitroxides: an efficient route for radical stabilization, Eur. J. Org. Chem. (2017) http://onlinelibrary.wiley.com/doi/10.1002/ejoc.201700947/full

1847 Marlene Bosquez, Alejandra Cambray, Alan Miralrio, et al., Weak bonds between molecular tweezers and their guests, Comput. Theor. Chem. (2017) http://www.sciencedirect.com/science/article/pii/S2210271X17303304

1848 V. S. Anithaa, R. Shankar, S. Vijayakumar, DFT-based investigation on adsorption of methane on pristine and defected graphene, Struct. Chem. (2017) https://link.springer.com/article/10.1007/s11224-017-0988-x

1849 Jinglan Wang, Shaobo Liu, Shengxian Xu, et al., Four-coordinated copper(I) complexes containing variably substituted N-heterocyclic carbenes (NHCs): Synthesis, photophysical properties and theoretical investigation, J. Organomet. Chem. (2017) http://www.sciencedirect.com/science/article/pii/S0022328X1730445X

1850 Haiyan Yuan, Pin Xiao, Yiying Zheng, Jingping Zhang, DFT studies on the mechanism of Ag2CO3-catalyzed hydroazidation of unactivated terminal alkynes with TMS-N3: An insight into the silver(I) activation mode, J. Comput. Chem. (2017) http://onlinelibrary.wiley.com/doi/10.1002/jcc.24879/full

1851 A new nonempirical tuning scheme with single self-consistent field calculation: Comparison with global and IP-tuned range-separated functional, J. Comput. Chem. (2017) http://onlinelibrary.wiley.com/doi/10.1002/jcc.24876/full

1852 B. Sureshkumar, Y. Sheena Mary, C. Yohannan Panicker, et al., Quinoline derivatives as possible lead compounds for anti-malarial drugs: spectroscopic, DFT and MD study, Arbian J. Chem. (2017) http://www.sciencedirect.com/science/article/pii/S1878535217301363

1853 QingQing Wang, WenLang Luo, XiaoLi Wang, Tao Gao, Ab initio molecular dynamics study of the interaction of plutonium with oxygen in the gas phase, RSC Adv., 7, 36038 (2017) http://pubs.rsc.org/en/content/articlehtml/2017/ra/c7ra03745g

1854 Bo Lu, Xueying Zhang, Lingpeng Meng, Yanli Zeng, Insight into π-hole interactions containing the inorganic heterocyclic compounds S2N2/SN2P2, J. Mol. Model., 23, 233 (2017) https://link.springer.com/article/10.1007/s00894-017-3407-8

1855 Ambrish Kumar Srivastava, Sarvesh Kumar Pandey, Neeraj Misra, Structure, electronic properties and electronic excitation analyses of Si60—Si60 dimer and Si59Al—Si59P complex, Current Appl. Phys. (2017) http://www.sciencedirect.com/science/article/pii/S1567173917302122

1856 Su-Lei Zhang, Yong Lu, Yuan-He Li, et al., Catalytic and Enantioselective Diels–Alder Reactions of (E)-4-Oxopent-2-enoates, Org. Lett. (2017) http://pubs.acs.org/doi/abs/10.1021/acs.orglett.7b01692

1857 Pragya Chopra, Ayan Ghosh, Banasri Roy, Tapan K. Ghanty, Theoretical Prediction of Noble Gas Inserted Halocarbenes: FNgCX (Ng = Kr, and Xe; X = F, Cl, Br, and I), Chem. PHys. (2017) http://www.sciencedirect.com/science/article/pii/S030101041630831X

1858 Felipe Diógenes Abreu, Tercio de F. Paulo, Marcelo H. Gehlen, et al., Aryl-Substituted Ruthenium(II) Complexes: A Strategy for Enhanced Photocleavage and Efficient DNA Binding, Inorg. Chem. (2017) http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.7b01108

1859 Qi Xu, Marina A. Petrukhina, Andrey Yu. Rogachev, Stepwise Deprotonation of Sumanene: Electronic Structures, Energetics and Aromaticity Alterations, Phys. Chem. Chem. Phys. (2017) http://pubs.rsc.org/en/content/articlehtml/2017/cp/c7cp03549g

1860 Shao-Fei Ni, Ti-Long Yang, Li Dang, Transfer Hydrocyanation by Nickel(0)/Lewis Acid Cooperative Catalysis, Mechanism Investigation, and Computational Prediction of Shuttle Catalysts, Organometallics (2017) http://pubs.acs.org/doi/abs/10.1021/acs.organomet.7b00218

1861 Jianzhong Fan, Lili Lin, Chuankui Wang, Excited State Property of Non-doped Thermally Activated Delayed Fluorescence Emitters with Aggregation-Induced Emission: A QM/MM study, J. Mater. Chem. C (2017) http://pubs.rsc.org/en/content/articlelanding/2017/tc/c7tc02541f

1862 Ebrahim Nakhaei, Alireza Nowroozi, Fateme Ravari, The hydrogen-bonded complexes of the 5-fluorouracil with the DNA purine bases: a comprehensive quantum chemical study, Struct. Chem. (2017) https://link.springer.com/article/10.1007/s11224-017-1001-4

1863 Guangchao Li, Xianfeng Yi, Ling Huang, et al., Solvent Effect Inside the Nanocage of Zeolite Catalysts: A Combined Solid-State NMR Approach and Multiscale Simulation, J. Phys. Chem. C (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b05820

1864 Gabriele Albertin, Stefano Antoniutti, Marco Bortoluzzi, et al., Ruthenium(II) pentamethylcyclopentadienyl half-sandwich carbene complexes with polypyridyl ligands, J. Organomet. Chem. (2017) http://www.sciencedirect.com/science/article/pii/S0022328X17304515

1865 Taoxiang Sun, Chao Xu, Jing Fu, et al., Extraction of U(VI) by the ionic liquid hexyltributylphosphonium bis(trifluoromethylsulfonyl)imides: An experimental and theoretical study, Sep. Purif. Techn. (2017) http://www.sciencedirect.com/science/article/pii/S1383586617312960

1866 Ming-Yue Sui, Qing Qing Pan, Hang Yin, et al., Design of Hexabenzocoronene Derivatives as Non-Fullerene Acceptors in Organic Photovoltaics by Bridging Dimers and Modulating Structural Twists, RRL Solar (2017) http://onlinelibrary.wiley.com/doi/10.1002/solr.201700060/full

1867 Alexey A. Voronin, Aleksandr M. Churakov, Michael S. Klenov, et al., Synthesis of 1,2,3,4-Tetrazine 1,3-Dioxides Annulated with 1(2)-Aryl-1,2,3-triazoles, Eur. J. Org. Chem. (2017) http://onlinelibrary.wiley.com/doi/10.1002/ejoc.201700750/full

1868 Rui-hong Meng, Xiong Cao, Shuang-qi Hu, Li-shuang Hu, Theoretical insight into the solvent effect of H2O and formamide on the cooperativity effect in HMX complex, J. Mol. Model., 23, 237 (2017) https://link.springer.com/article/10.1007/s00894-017-3397-6

1869 Yunwen Tao, Wenli Zou, Elfi Kraka, Strengthening of hydrogen bonding with the push-pull effect, Chem. Phys. Lett., 685, 251 (2017) http://www.sciencedirect.com/science/article/pii/S000926141730742X

1870 Tie Ye, Chang-geng Luo, Bo Xu, et al., Probing the geometries and electronic properties of charged Zr2Sinq (n = 1–12, q = ±1) clusters, Struct. Chem. (2017) https://link.springer.com/article/10.1007/s11224-017-1011-2

1871 Xing Yang, Fan Yang, Rui-Zhi Wu, et al., Linear σ-hole⋯Ctriple bond; length of mdashO⋯σ-hole intermolecular interactions between carbon monoxide and dihalogen molecules XY (X, Y = Cl, Br), J. Mol. Graph. Model., 76, 419 (2017) http://www.sciencedirect.com/science/article/pii/S1093326317303315

1872 Mert Atilhan, Alberto Gutiérrez, Santiago Aparicio, Microscopic Characterization of CO2 and H2S Removal by Sulfolane, Energy Fuels (2017) http://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.7b01577

1873 Yi Wu, Chunlin WANG, Hao Sun, et al., Evaluation of SF6-Alternative Gas C5-PFK Based on Arc Extinguishing Performance and Electric Strength, J. Phys. D (2017) http://iopscience.iop.org/article/10.1088/1361-6463/aa800b/meta

1874 Wei-Wei Yang, Zong-Jun Li, Shu-Hui Li, et al., Reductive Activation of C70 Equatorial Carbons and Structurally Characterized C70 δ-Adduct with Closed [5,6]-Ring Fusion, J. Org. Chem. (2017) http://pubs.acs.org/doi/abs/10.1021/acs.joc.7b01756

1875 Yonggang Yang, Donglin Li, Chaozheng Li, et al., Photoexcitation effect on the adsorption of hazardous gases on silica surface, J. Hazard. Mater., 341, 93 (2018) http://www.sciencedirect.com/science/article/pii/S0304389417305617

1876 Yan-Fang Shen, Chang Xu, Long-Jiu Cheng, Deciphering chemical bonding in BnHn2− (n = 2–17): flexible multicenter bonding, RSC Adv., 7, 36755 (2017) http://pubs.rsc.org/is/content/articlehtml/2017/ra/c7ra06811e

1877 Jing Chen, Zhixun Luo, Jiannian Yao, How Active Sites Facilitate Charge-transfer Interactions of Silver and Gold Clusters with TCNQ? Phys. Chem. Chem. Phys. (2017) http://pubs.rsc.org/en/content/articlehtml/2017/cp/c7cp02538f

1878 Edward M. Khamitov, Regina Kh. Shayakhmetova, Artem V. Sidelnikov, Valery N. Maistrenko, Molecular Dynamics Simulation and Density Functional Theory Study of Chemisorption of Propranolol Optical Isomers on a Uracil-modified Carbon Paste Electrode, J. Chinese Chem. Soc. (2017) http://onlinelibrary.wiley.com/doi/10.1002/jccs.201700014/full

1879 Hao Li, Oona Kupiainen-Maatta, Haijie Zhang, et al., A molecular-scale study on the role of lactic acid in new particle formation: Influence of relative humidity and temperature, Atmos. Environ. (2017) http://www.sciencedirect.com/science/article/pii/S1352231017304880

1880 Shunke Ding, Wenhai Chu, Tom Bond, et al., Formation and estimated toxicity of trihalomethanes, haloacetonitriles, and haloacetamides from the chlor(am)ination of acetaminophen, J. Hazard. Mater., 341, 112 (2017) http://www.sciencedirect.com/science/article/pii/S0304389417305575

1881 Yan-Zhen Zheng, Geng Deng, Da-Fu Chen, et al., Theoretical studies on the antioxidant activity of pinobanksin and its ester derivatives: Effects of the chain length and solvent, Food Chemistry, 240, 323 (2018) http://www.sciencedirect.com/science/article/pii/S0308814617312888

1882 Mohammad Mobin, Marziya Rizvi, Lukman O. Olasunkanmi, Eno E. Ebenso, Biopolymer from Tragacanth Gum as a Green Corrosion Inhibitor for Carbon Steel in 1 M HCl Solution, ACS Omega, 2, 3997 (2017) http://pubs.acs.org/doi/full/10.1021/acsomega.7b00436

1883 S.S. Sreejith, NithyaMohan, M.R. Prathapachandra Kurup, Experimental and theoretical studies on photoluminescent Zn(II) host complex with an open book structure: Implication on potential bioactivity and comparison with its ligand and Zn(II), Pd(II) siblings, Polyhedron (2017) http://www.sciencedirect.com/science/article/pii/S0277538717304989

1884 Jie Wu, Yuhe Kan, Zhenhua Xue, et al., 1,4-azaborine as controller of triplet energy, exciton distribution, and aromaticity in [6]cycloparaphenylenes, J. Mater. Chem. C (2017) http://pubs.rsc.org/en/content/articlehtml/2017/tc/c7tc02336g

1885 Saied M. Soliman, Sobhy E. Elsilk, Synthesis, structural analyses and antimicrobial activity of the water soluble 1D coordination polymer [Ag(3-aminopyridine)]ClO4, J. Mol. Struct., 1149, 58 (2017) http://www.sciencedirect.com/science/article/pii/S0022286017310165

1886 Yan-Zhen Zheng, Jing Xu, Qin Liang, et al., A density functional theory study on the hydrogen bonding interactions between luteolin and ethanol, J. Mol. Model., 23, 245 (2017) https://link.springer.com/article/10.1007/s00894-017-3409-6

1887 Maryam Hesabi, Reza Behjatmanesh-Ardakani, Interaction between anti-cancer drug hydroxycarbamide and boron nitride nanotube: A long-range corrected DFT study, Comput. Theor. Chem., 1117, 61 (2017) http://www.sciencedirect.com/science/article/pii/S2210271X17303456

1888 M. Kavimani, V. Balachandran, B. Narayana, et al., Quantum chemical calculation (RDG) of molecular structural evaluation, Hirshfeld, DSSC and docking studies of 4-nitrophenylacetic acid, J. Mol. Struct., 1149, 69 (2017) http://www.sciencedirect.com/science/article/pii/S0022286017310396

1889 Xijiao Mu, Yonghong Guo, Yulong Li, et al., Analysis and design of resonance Raman reporter molecules by density functional theory, J. Raman Spectro. (2017) http://onlinelibrary.wiley.com/doi/10.1002/jrs.5193/full

1890 Gourhari Jana, Sudip Pan, Gabriel Merino, Pratim Kumar Chattaraj, MNgCCH (M = Cu, Ag, Au; Ng = Xe, Rn): The First Set of Compounds with M-Ng-C Bonding Motif, J. Phys. Chem. A (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b04993

1891 Marzieh Sadat Madani, Majid Monajjemi, Hossein Aghaei, Masoud Giahi, Thin Double Wall Boron Nitride Nanotube: Nano-Cylindrical Capacitor, Orient. J. Chem., 33, 1213 (2017) http://www.orientjchem.org/vol33no3/thin-double-wall-boron-nitride-nanotube-nano-cylindrical-capacitor/

1892 Keunhong Jeong, YongGoon, JeonSoonmo Kwon, Assessment of various DFT, DFT-D, and MP2 methods for studying FOX-7 detonation properties, J. Mol. Model., 23, 250 (2017) https://link.springer.com/article/10.1007/s00894-017-3427-4

1893 Zongyuan Liu, Carl O. Trindle, Quanli Gu, et al., Unravelling hydrogen bonding interactions of tryptamine-water dimer from neutral to cation, Phys. Chem. Chem. Phys. (2017) http://pubs.rsc.org/en/content/articlelanding/2017/cp/c7cp03491a

1894 Ying-Chen Duan, Yong Wu, Xin-Yao Ren, et al., From blue to full color - theoretical design and characterization of a series of Ir(Ⅲ) complexes containing azoline ligand with potential application in OLED , Dalton Trans. (2017) http://pubs.rsc.org/en/content/articlelanding/2017/dt/c7dt02684f#!divAbstract

1895 Shaohui Zheng, Yongping Tian, Xue Chen, Mengyue Xiao, Design of a sub phthalocyanine-based hybrid donor of photovoltaic materials and its theoretical investigation, AIP Conf. Proc., 1864, 020003-1–020003-10 (2017) http://aip.scitation.org/doi/10.1063/1.4992820

1896 Yao Li, Guo-Hui Yang, Ye-Ye Shen, et al., N-tert-Butyl Sulfinyl Squaramide Receptors for Anion Recognition through Assisted tert-Butyl C–H Hydrogen Bonding, J. Org. Chem. (2017) http://pubs.acs.org/doi/abs/10.1021/acs.joc.7b01634

1897 Zhi-Wen Zhao, Qing-Qing Pan, Shuang-Bao Li, et al., A theoretical exploration of the effect of fluorine and cyano substitutions in diketopyrrolopyrrole-based polymer donor for organic solar cells, J. Mol. Graph. Model. (2017) http://www.sciencedirect.com/science/article/pii/S1093326317304655

1898 Xu Zhang, Jin-Yun Wang, Di Qiao, Zhong-Ning Chen, Phosphorescent Mechanochromism through the Contraction of Ag12Cu2 Clusters in Tetradecanuclear Copper-Silver Acetylide Complexes, J. Mater. Chem. C (2017) http://pubs.rsc.org/en/content/articlelanding/2017/tc/c7tc03205f

1899 David Bialas, Exciton Coupling in Homo- and Heterostacks of Merocyanine and Perylene Bisimide Dyes, Dissertation of Universität Würzburg (2017) https://opus.bibliothek.uni-wuerzburg.de/files/15241/Bialas_David_bisimide_dyes.pdf

1900 Hossein Roohi, Khatereh Ghauri, Roya Salehi, Non-covalent green functionalization of boron nitride nanotubes with tunable aryl alkyl ionic liquids: A quantum chemical approach, J. Mol. Liq., 243, 22 (2017) http://www.sciencedirect.com/science/article/pii/S0167732217323516

1901 Wei Zhang, Yang Wang, Lidong Wang, et al., Insights into chemoselective fluorination reaction of alkynals via N-heterocyclic carbene and Brønsted base cooperative catalysis, Theoret. Chem. Acc., 136, 94 (2017) https://link.springer.com/article/10.1007/s00214-017-2127-6

1902 Testing the ability of rhodanine and 2, 4-thiazolidinedione to interact with the human pancreatic alpha-amylase: electron-density descriptors complement molecular docking, QM, and QM/MM dynamics calculations, J. Mol. Model., 23, 252 (2017) https://link.springer.com/article/10.1007/s00894-017-3418-5

1903 Ling Liu, Xiuhui Zhang, Zesheng Li, et al, Gas-phase hydration of glyoxylic acid: Kinetics and atmospheric implications, Chemosphere (2017) http://www.sciencedirect.com/science/article/pii/S0045653517312298

1904 Caio Lima Firme, Diógenes Mendes Araújo, D2BIA—flexible, not (explicitly) arbitrary and reference/structurally invariant—a very effective and improved version of the D3BIA aromaticity index, J. Mol. Model., 23, 253 (2017) https://link.springer.com/article/10.1007/s00894-017-3433-6

1905 Changcheng Jiang, Philip J. Young, Samantha E. Brown-Xu, et al., Probing Interligand Electron Transfer in the 1MLCT S1 Excited State of trans-Mo2L2L′2 Compounds: A Comparative Study of Auxiliary Ligands and Solvents, Inorg. Chem. (2017) http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.7b01164

1906 Yanling Wang, Quan-Song Li, Ze-Sheng Li, Novel benzodithiophene-based polymer acceptors for efficient organic solar cells, Phys. Chem. Chem. Phys. (2017) http://pubs.rsc.org/en/content/articlehtml/2017/cp/c7cp04372d

1907 Vytor Pinheiro Oliveira, Dieter Cremer, Elfi Kraka, The Many Facets of Chalcogen Bonding - Described by Vibrational Spectroscopy, J. Phys. Chem. A (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b06479

1908 Juan Vicente Alegre Requena, Eugenia Marqués-López, Raquel P. Herrera, “Push-Pull π+/π-” (PPππ) Systems in Catalysis, ACS Catal. (2017) http://pubs.acs.org/doi/abs/10.1021/acscatal.7b02446

1909 Zhiqiang Luo, Luojia Liu, Qing Zhao, et al., Insoluble Benzoquinone Derivative Cathode with Rigid Ring for Organic Rechargeable Lithium-Ion Battery, Angew. Chem. Int. Ed. (2017) http://onlinelibrary.wiley.com/doi/10.1002/anie.201706604/full

1910 Felipe Silveira de Souza Schneider, DESVENDANDO A NATUREZA FÍSICA DA INTERAÇÃO ENTRE ÓXIDOS DE FOSFINAS SECUNDÁRIAS E NANOCLUSTERS DE PRATA, Dissertion of Universidade Federal de Santa Catarina (2017) https://repositorio.ufsc.br/bitstream/handle/123456789/178101/347092.pdf

1911 Debdutta Chakraborty, Ranjita Das, Pratim K. Chattaraj, Change in Optoelectronic Properties of ExBox+4 on Functionalization and Guest Encapsulation, Phys. Chem. Chem. Phys. (2017) http://pubs.rsc.org/en/content/articlehtml/2017/cp/c7cp02433a

1912 Jiguang Du, Gang Jiang, Adsorption of 5f-electron atoms (Th-Cm) on graphene surface: an all-electron ZORA-DFT study, J. Colloid Interf. Sci. (2017) http://www.sciencedirect.com/science/article/pii/S0021979717309219

1913 Bo Li, Chao Xu, Xuan Xu, et al., Remarkable nonlinear optical response of excess electron compounds: Theoretically designed alkali-doped aziridine M-(C2NH5)n, Phys. Chem. Chem. Phys. (2017) http://pubs.rsc.org/en/content/articlehtml/2017/cp/c7cp04764a

1914 H.R. Ghenaatian, Structural and electronic properties of alumaphosphinine complexes with metal ions: A theoretical study, Scientia Iranica C, 24, 1181 (2017) http://scientiairanica.sharif.edu/article_4099.html

1915 Na Hou, Yuan-Yuan Wu, Hai-Shun Wu, Hui-Min He, The important role of superalkalis on the static first hyperpolarizabilities of new electrides: Theoretical investigation on superalkali-doped hexamethylenetetramine (HMT), Synthetic Metals, 232, 39 (2017) http://www.sciencedirect.com/science/article/pii/S0379677917302102

1916 Alexander N. Isaev, Two kinds of X−H...C(sp3) hydrogen bond formed by the methide anion: Syn- and anti-orientation of monomers, Comput. Theor. Chem. (2017) http://www.sciencedirect.com/science/article/pii/S2210271X17303687

1917 P. Krishna Murthya, M. Smithab, Y. Sheena Mary, et al., Supramolecular architecture of 5-bromo-7-methoxy-1-methyl-1H-benzoimidazole.3H2O: Synthesis, spectroscopic investigations, DFT computation, MD simulations and docking studies, J. Mol. Struct. (2017) http://www.sciencedirect.com/science/article/pii/S0022286017311067

1918 Alan Miralrio, Arturo Hernandez-Hernandez, Jose A. Pescador-Rojas, et al., Theoretical study of the stability and properties of magic numbers (m = 5, n = 2) and (m = 6, n = 3) of bimetallic bismuth-copper nanoclusters; Bim Cun, Int. J. Quantum. Chem. (2017) http://onlinelibrary.wiley.com/doi/10.1002/qua.25449/full

1919 Maryam Hesabi, Reza Behjatmanesh-Ardakani, Investigation of carboxylation of carbon nanotube in the adsorption of anti-cancer drug: A theoretical approach, Appl. Surf. Sci., 427, 112 (2017) http://www.sciencedirect.com/science/article/pii/S0169433217323681

1920 Sotoodeh Bagheri, Hamid Reza Masoodi, Ali Reza Akrami-Mohajeri, A theoretical survey of substituent effects on the properties of pnicogen and hydrogen bonds in cationic complexes of PH4+ with substituted benzonitrile, J. Mol. Graph. Model. (2017) http://www.sciencedirect.com/science/article/pii/S1093326317303637

1921 Maksym Fizer, Vasyl Sidey, Andrii Tupys, et al., On the structure of transition metals complexes with the new tridentate dye of thiazole series: Theoretical and experimental studies, J. Mol. Struct. (2017) http://www.sciencedirect.com/science/article/pii/S0022286017311055

1922 Yong Zhou, Yun-Kun Wang, Xiao-Fei Wang, Responsive mechanism of three novel hypochlorous acid fluorescent probes and solvent effect on their sensing performance, Chinese Phys. B (2017) http://iopscience.iop.org/article/10.1088/1674-1056/26/8/083102/meta

1923 Marcela Vettorazzi, Emilio Angelina, Santiago Lima, An integrative study to identify novel scaffolds for sphingosine kinase 1 inhibitors, Eur. J. Med. Chem. (2017) http://www.sciencedirect.com/science/article/pii/S0223523417306207

1924 Duy Quang Dao, Truong Dinh Hieu, Thong Le Minh Pham, et al., DFT study of the interactions between thiophene-based corrosion inhibitors and an Fe4 cluster, J. Mol. Model., 23, 260 (2017) https://link.springer.com/article/10.1007/s00894-017-3432-7

1925 Jiayong Wang, Mo Yang, Debing Deng, Shuxia Qiu, The adsorption of NO, NH3, N2 on carbon surface: a density functional theory study, J. Mol. Model., 23, 262 (2017) https://link.springer.com/article/10.1007/s00894-017-3429-2

1926 L. Ngouo Nogheu, J. Numbonui Ghogomu, N. Kennet Nkungli, et al., A Density Functional Theory Investigation of d8 Transition Metal(II) (Ni, Pd, Pt) Chloride Complexes of Some Vic-dioximes Derivatives, Phys. Chem. Res., 5, 737 (2017) http://www.physchemres.org/article_49275.html

1927 Wan-Wan Zhao, Xian-Xing Shang, Rong-Min Yu, Can-Zhong Lu, Synthesis, Crystal Structure and Photoluminescence of a Blue-emitting Dinulear Copper Complex, Chinese J. Struct. Chem., 36, 1368 (2017) http://manu30.magtech.com.cn/jghx/CN/abstract/abstract1804.shtml

1928 Debdutta Chakraborty, Pratim Kumar Chattaraj, Effect of Functionalization of Boron Nitride Flakes by Main Group Metal Clusters on their Optoelectronic Properties, J. Phys-Condens. Mat. (2017) http://iopscience.iop.org/article/10.1088/1361-648X/aa8651/meta

1929 R. Raj Muhamed, R. Rajesh, V. Kannappan, S. Arulappan, A. Prabaharan, Investigation of steric effect in the formation of hydrogen-bonded complexes of isomeric chlorophenols with N,N-dimethylaniline, J. Mol. Liquids (2017) http://www.sciencedirect.com/science/article/pii/S0167732217331744

1930 Chongchong Wu, Alex De Visscher, b, Ian D. Gates, Molecular interactions between 1-butyl-3-methylimidazolium tetrafluoroborate and model naphthenic acids: A DFT study, J. Mol. Liquids, 243, 462 (2017) http://www.sciencedirect.com/science/article/pii/S0167732217326491

1931 Qianfeng Zhang, Guanjun Chang, Lin Zhang, Synthesis and properties of novel heat-resistant fluorescent conjugated polymers with bisindolylmaleimide, Chinese Chem. Lett. (2017) http://www.sciencedirect.com/science/article/pii/S1001841717303030

1932 Hao Chen, Xuechao Li, Rundong Wan, Theoretical studies on the electronic structure and optical absorption property of (Ni, C) co-doped anatase TiO2, Comput. Condens. Matter (2017) http://www.sciencedirect.com/science/article/pii/S2352214317301132

1933 Gopalan Rajaraman, Saurabh Kumar Singh, Bhawana Pandey, Gunasekaran Velmurugan, Key Role of Higher Order Symmetry and Electrostatic Ligand Field Design in the Magnetic Relaxation of Low-coordinate Er(III) Complexes, Dalton Trans. (2017) http://pubs.rsc.org/en/content/articlehtml/2017/dt/c6dt03568j

1934 Mark A. Silver, Samantha K Cary, Alejandro J. Garza, et al., Departure from a Spherically Symmetric Ground State in a System with a Half-filled Shell: The Case Example of Berkelium(IV) Iodate, J. Am. Chem. Soc. (2017) http://pubs.acs.org/doi/abs/10.1021/jacs.7b05569

1935 Alberto Baggioli, Stefano Valdo Meille, Antonino Famulari, Nucleophilicity and electrophilicity of the C(sp3)–H bond: methane and ethane binary complexes with iodine, Phys. Chem. Chem. Phys. (2017) http://pubs.rsc.org/en/content/articlehtml/2017/cp/c7cp03488a

1936 Jia-Xing Guo, Shao-Yi Wu, Li Peng, et al., Theoretical investigation of the structural, electronic, magnetic and spectral properties of CumXn (X = Se, Te; m + n = 5) clusters, Phys B-Condens Matter, 524, 1 (2017) http://www.sciencedirect.com/science/article/pii/S0921452617305173

1937 Ana L.R. Silva, M. Agostinha R. Matos, Victor M.F. Morais, et al., Thermochemical and conformational study of optical active phenylbenzazole derivatives, J. Chem. Thermodyn. (2017) http://www.sciencedirect.com/science/article/pii/S0021961417302902

1938 Hossein Roohi, Layla Maleki, Influence of axial tensile strain on the electronic and structural properties as well as NO gas sensitivity and reactivity of C-doped SW-BNNTs, Surf. Sci., 665, 62 (2017) http://www.sciencedirect.com/science/article/pii/S0039602817304594

1939 Reza Ghiasi, Ali Zamanib, Substituent Effect on the Electronic Properties and Nature of the W≡C Bond in trans-Cl(OC)(H3P)3W(≡C-para-C6H4X) (X = H, F, SiH3, CN, NO2, SiMe3, CMe3, NH2, NMe2) Complexes: A Computational Quantum Chemistry Study, J. Chinese Chem. Soc. (2017) http://onlinelibrary.wiley.com/doi/10.1002/jccs.201700172/full

1940 A. J. Mota, J. Neuhold, M. Drescher, S. Lemouzy, et al., Intramolecular hydrogen bonding in conformationally semi-rigid α-acylmethane derivatives: a theoretical NMR study, Org. Biomol. Chem. (2017) http://pubs.rsc.org/en/content/articlelanding/2017/ob/c7ob01834g

1941 Pan Yang, Yang Zhang, Ming Li, et al., Influence of vibronic contribution on light harvesting efficiency of NKX-2587 derivatives with oligothiophene as π-conjugated linker, Spectrochim Acta A (2017) http://www.sciencedirect.com/science/article/pii/S1386142517306522

1942 Dan Xu, Zhiyong Wang, Hisanori Shinohara, Capturing the Unconventional Metallofullerene M@C66 by Trifluoromethylation: A Theoretical Study, ChemPhysChem (2017) http://onlinelibrary.wiley.com/doi/10.1002/cphc.201700830/full

1943 Gao-Lei Hou, Xue-Bin Wang, Marat Valiev, Formation of (HCOO–)(H2SO4) Anion Clusters: Violation of Gas-Phase Acidity Predictions, J. Am. Chem. Soc., 139, 11321 (2017) http://pubs.acs.org/doi/10.1021/jacs.7b05964

1944 Manas Ghara, Pratim K Chattaraj, Bonding and Reactivity in RB-AsR Systems (R=H, F, OH, CH3, CMe3, CF3, SiF3, BO):Substituent Effects, Acta Phys. -Chim. Sin. (2018) http://www.whxb.pku.edu.cn/CN/abstract/abstract30018.shtml

1945 Mojtaba Alipour, Which Information Theoretic Quantity Should We Choose for Steric Analysis of Water Nanoclusters (H2O)n(n=6,32,64)? Acta Phys. -Chim. Sin. (2018) http://www.whxb.pku.edu.cn/CN/abstract/abstract30036.shtml

1946 Pei Zhao, Xiang Zhao, Masahiro Ehara, Theoretical Insight into Sc2C76: Carbide Clusterfullerene Sc2C2@C74 versus Dimetallofullerene Sc2@C76, Inorg. Chem. (2017) http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.7b00760

1947 Li-Hua He, Yan-Sheng Luo, Bao-Sheng Di, et al., Luminescent Three- and Four-Coordinate Dinuclear Copper(I) Complexes Triply Bridged by Bis(diphenylphosphino)methane and Functionalized 3-(2′-Pyridyl)-1,2,4-triazole Ligands, Inorg. Chem. (2017) http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.7b01159

1948 Ivana S. Đorđević, Computational modeling of the octahedral complexes of chromium(III) and cobalt(III): structural, electronic and spectroscopic aspects, Doctoral dissertation of UNIVERSITY OF BELGRADE FACULTY OF CHEMISTRY (2017) http://uvidok.rcub.bg.ac.rs/bitstream/handle/123456789/2191/Doktorat.pdf

1949 Yonghong Zhao, Zhi Li, Jianjun Liu, et al., Intermolecular vibrational modes and H-bond interactions in crystalline urea investigated by terahertz spectroscopy and theoretical calculation, Spectromchim Acta A (2017) http://www.sciencedirect.com/science/article/pii/S1386142517306698

1950 Matin S Moosavi, Majid Monajjemi, A Study of CBS-LQ, PM6 and NMR Methods on Nano Structure of Fe3O4@B18N18, J. Comput. Theor. Nanosci., 14, 4528 (2017) http://www.ingentaconnect.com/contentone/asp/jctn/2017/00000014/00000009/art00052

1951 Mikhail V. Il'in, Dmitrii S. Bolotin, Alexander S. Novikov, et al., Square-planar Aminonitronate Transition Metal Complexes (M = CuII, NiII, PdII, and PtII), Inorg. Chim. Acta (2017) http://www.sciencedirect.com/science/article/pii/S0020169317310204

1952 Zhipeng Li, Guangtao Yu, Xueying Zhang, et al., Bonding the Superalkali M3O (M=Li and K): An Effective Strategy to Improve the Electronic and Nonlinear Optical Properties of the Inorganic B40 Nanocage, Physica E (2017) http://www.sciencedirect.com/science/article/pii/S1386947717310214

1953 Jiayu Xiong, Xingwen Li, Jian Wu, et al., Calculations of total electron-impact ionization cross sections for Fluoroketone C5F10O and Fluoronitrile C4F7N using modified Deutsch-Märk (DM) formula, J. Phys. D (2017) http://iopscience.iop.org/article/10.1088/1361-6463/aa881d/meta

1954 Nana Li, Huiyun Wu, Yaping Ye, Meiju Wei, Anticorrosion Action and Adsorption Mechanism of Self-assembled Monolayers of Polyamidoamine Schiff-base of PAMAM(1.0G)-Salicylaldehyde on Q235 Steel in Hydrochloric Acid Solution, Corrosion Sci. Protect. Technol., 29, 413 (2017) http://www.cspt.org.cn/CN/10.11903/1002.6495.2017.022

1955 Saied M. Soliman, Jörg H. Albering, Synthesis, X-ray structure and topology (AIM and Hirshfeld) analyses of the new square planar [Ag(pyridine-2-aldoxime)2]ClO4 complex; A comparative study with its nitrato analogue, J. Mol. Struct. (2017) http://www.sciencedirect.com/science/article/pii/S0022286017311390

1956 Rafał Grubba, Kinga Kaniewska, Łukasz Ponikiewski, et al., Synthetic, Structural, and Spectroscopic Characterization of a Novel Family of High-Spin Iron(II) [(β-Diketiminate)(phosphanylphosphido)] Complexes, Inorg. Chem. (2017) http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.7b01374

1957 Guilan Fan, Ruifang Li, Zhenfeng Shang, Xiufang Xu, Ph(R)IF···HF (R = Me, Et, iPr, tBu) interaction: A strong hydrogen bond between hypervalent iodine compounds and HF, Comput. Theor. Chem. (2017) http://www.sciencedirect.com/science/article/pii/S2210271X17303808

1958 Cheng Luo, Hongjie Wang, Wenyi Dong, Xianbing Zhang, Theoretical investigation on the mechanism of the OH-initiated degradation process of reactive red 2 azo dye, RSC Adv., 7, 41799 (2017) http://pubs.rsc.org/en/content/articlehtml/2017/ra/c7ra05727j

1959 Nada Bošnjaković-Pavlović, Danica Bajuk-Bogdanović, Joanna Zakrzewska, et al., Reactivity of 12-tungstophosphoric acid and its inhibitor potency toward Na+/K+-ATPase: A combined 31P NMR study, ab initio calculations and crystallographic analysis, J. Inorg. Biochem., 176, 90 (2017) http://www.sciencedirect.com/science/article/pii/S0162013417301630

1960 Gabriel Jesús Buralli, Darío Jorge Roberto Duarte, et al., Simultaneous occurrence of quadruple Lewis acid-base interactions between selenium atoms in selenocarbonyl dimers, ChemPhysChem (2017) http://onlinelibrary.wiley.com/doi/10.1002/cphc.201700682/full

1961 Shivani, Parmanad Pandey, Alka Misra, Poonam Tandon, A theoretical quantum chemical study of alanine formation in interstellar medium, Eur. Phys. J. D, 71, 215 (2017) https://link.springer.com/article/10.1140/epjd/e2017-70575-2

1962 Jiří Boserle, Grigory Zhigulin, Petr Stepnicka, et al., Facile Activation of Alkynes with a Boraguanidinato-Stabilized Germylene: A Combined Experimental and Theoretical Study, Dalton Trans. (2017) http://pubs.rsc.org/en/content/articlelanding/2017/dt/c7dt01950e#!divAbstract

1963 Jia Tao, Zheng Nannan, Cai Wanqing, et al., Naphthalene Diimide-Based Polymers Consisting of Amino Alkyl Side Groups:Three-Component One-Pot Polymerization and Their Application in Polymer Solar Cells, Acta Chim. Sin., 75, 808 (2017) http://sioc-journal.cn/Jwk_hxxb/CN/abstract/abstract346106.shtml#

1964 Samaneh Bagheri Novir, A theoretical study of the structural and electronic properties of trans and cis structures of chlorprothixene as a nano-drug, Curr. Appl. Phys. (2017) http://www.sciencedirect.com/science/article/pii/S1567173917302390

1965 Peng Lian, Ya-nan Li, Hui Li, et al., A DFT Study on the Structure and Property of Novel Nitroimidazole Derivatives as High Energy Density Materials, Comput. Theor. Chem. (2017) http://www.sciencedirect.com/science/article/pii/S2210271X17303845

1966 Théo P. Gonçalves and Kuo-Wei Huang, Metal-Ligand Cooperative Reactivity in the (pseudo)-Dearomatized PNX(P) Systems: the Influence of the Zwitterionic Form in Dearomatized Pincer Complexes, J. Am. Chem. Soc. (2017) http://pubs.acs.org/doi/abs/10.1021/jacs.7b06305

1967 Hai-Ling Yu, Wen-Yong Wang, Bo Hong, et al., First hyperpolarizabilities of Pt(4-ethynylbenzo-15-crown-5)2(bpy) derivatives with the complexation of mono-cations (Li+, Na+, K+) and di-cations (Mg2+, Ca2+): development of a cation detector, RSC Adv., 7, 41830 (2017) http://pubs.rsc.org/en/content/articlehtml/2017/ra/c7ra04919f

1968 Turbasu Sengupta, Muntazir S. Khan, Sourav Pal, Mechanistic Investigation of the Carbon–Iodine Bond Activation on the Niobium–Carbon Cluster, ACS Omega, 2, 5335 (2017) http://pubs.acs.org/doi/full/10.1021/acsomega.7b00894

1969 Leonardo R. Almeida, Paulo S. Carvalho Jr, et al., The Contribution of Directional Dihydrogen Interactions in the Supramolecular Assembly of Single Crystals: Quantum Chemical and Structural investigation of C17H17N3O2 Azine, Cryst. Growth Des. (2017) http://pubs.acs.org/doi/abs/10.1021/acs.cgd.7b00585

1970 Yue Shen, Haichao Liu, Shitong Zhang, et al., Discrete Face-to-Face Stacking of Anthracene Inducing High-Efficiency Excimer Fluorescence in Solids via a Thermally-activated Phase Transition, J. Mater. Chem. C (2017) http://pubs.rsc.org/en/content/articlehtml/2017/tc/c7tc03229c

1971 Junhua Chen, Yang Zheng, Juan Wang, et al., Weak hydrogen bond topology in 1,1-difluoroethane dimer: A rotational study, J. Chem. Phys., 147, 094301 (2017) http://aip.scitation.org/doi/abs/10.1063/1.4994865

1972 Oscar Parravicini, M. Lucrecia Bogado, Sebastián Rojas, et al., Tetrahydroisoquinolines functionalized with carbamates as selective ligands of D2 dopamine receptor, J. Mol. Model., 23, 273 (2017) https://link.springer.com/article/10.1007/s00894-017-3441-6

1973 Plinio Cantero-López, Osvaldo Yañez-Osses, Manuel Silvestre Páez-Meza, et al., Theoretical and Experimental Approach on the Molecular Interactions of the DL-Alanine with an Electrolytic Environment., Chem. Phys. Lett. (2017) http://www.sciencedirect.com/science/article/pii/S000926141730814X

1974 Diego Cortés-Arriagada, Nery Villegas-Escobar, Daniela E. Ortega, Fe-doped Graphene Nanosheet as an Adsorption Platform of Harmful Gas Molecules (CO, CO2, SO2 and H2S), and the co-adsorption in O2 environments, Appl. Surf. Sci. (2017) http://www.sciencedirect.com/science/article/pii/S0169433217325369

1975 Samaneh Sabaqian, Firouzeh Nemati, Hossein Taherpour Nahzomi, Majid M. Heravi, Palladium acetate supported on amidoxime-functionalized magnetic cellulose: synthesis, DFT study and application in Suzuki reaction, Carbohyd. Polym. (2017) http://www.sciencedirect.com/science/article/pii/S0144861717309852

1976 Jin-Hui Zhou, Liang-Wen Zheng, Mao-Cai Yan, et al., Synthesis, Crystal Structure and DFT Study of Ethyl 1–(2–(hydroxyimino)–2–phenylethyl)–3–phenyl–1H–pyrazole–5–carboxylate, J. Chem. (2017) https://www.hindawi.com/journals/jchem/aip/6537402/

1977 Kaining Xu, Weihua Wang, Wenjing Wei, et al., Insights Into the Reaction Mechanism of Criegee Intermediate CH2OO with Methane and Implications for the Formation of Methanol, J. Phys. Chem. A (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b05858

1978 Aleksandra R. Božić, Nenad R. Filipović, Tatjana Ž. Verbić, A detailed experimental and computational study of monocarbohydrazones, Arbian J. Chem. (2017) http://www.sciencedirect.com/science/article/pii/S1878535217301661

1979 M. Angeles Alvarez, Melodie Casado-Ruano, M. Esther García, Structural and Chemical Effects of the PtBu2 Bridge at Unsaturated Dimolybdenum Complexes Having Hydride and Hydrocarbyl Ligands, Inorg. Chem. (2017) http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.7b01773

1980 Xueli Zhang, Chao Ma, Yanli Zhang, Guoqun Liu, Screening benzylpentazoles for replacing PhN5 as cyclo-N5− precursor by theoretical calculation, Struct. Chem. (2017) https://link.springer.com/article/10.1007/s11224-017-1026-8

1981 Miyase Gündüz, Claudia da Silva, Gabriel Zanotto, et al., Theoretical and experimental study of ground and excited states of 1,4-dihydropyridine based hexahydroquinoline derivatives achieved by microwave irradiation, New J. Chem. (2017) http://pubs.rsc.org/en/content/articlehtml/2017/nj/c7nj02226c

1982 Shiva Rezazadeh, Ali Ebrahimi, Alireza Nowroozi, The effects of structural properties on the methylglyoxal scavenging mechanism of flavonoid aglycones: a quantum mechanical study, Comput. Theor. Chem. (2017) http://www.sciencedirect.com/science/article/pii/S2210271X17303900

1983 Abolfazl Azizi, Ali Ebrahimi, Theoretical investigation of the π+-π+ stacking interactions in substituted pyridinium ion, J. Mol. Graph. Model. (2017) http://www.sciencedirect.com/science/article/pii/S1093326317305910

1984 Mehdi D. Esrafili, Safa Heydari, Carbon-doped boron-nitride fullerenes as efficient metal-free catalysts for oxidation of SO2: a DFT study, Struct. Chem. (2017) https://link.springer.com/article/10.1007/s11224-017-1027-7

1985 Siyu Li, Lin Cheng, Qi Wu, et al., Mechanistic Insight into the 2° Alcohol Oxidation Mediated by an Efficient CuI/L-Proline-TEMPO Catalyst—A Density Functional Theory Study, Catalysts, 7, 264 (2017) http://www.mdpi.com/2073-4344/7/9/264/htm

1986 Marziehsadat Alavi, Mahdi Tajeek, Seyedreza Ahmadzadeh, Majid Monajjemi, Study of Hydrogen and Neutral Gases Diffusion Inside of a Nano Hetero of Si x C y S z O u Cages, J. Comput. Theor. Nanosci. (2017) http://www.ingentaconnect.com/content/asp/jctn/2017/00000014/00000007/art00022

1987 Elaheh Hosseinzadeh, Nasser L. Hadipour, Gholamabbas Parsafar, Molecular Engineering of Bithiazole-Based organic dyes with different electron-rich-linker toward highly efficient dye-sensitized solar cells, J. Photochem. Photobiol. A (2017) http://www.sciencedirect.com/science/article/pii/S101060301730847X

1988 Shidong Yang, Di Che, Degradation of aquatic sulfadiazine by Fe0/persulfate: kinetics, mechanisms, and degradation pathway, RSC Adv., 7, 42233 (2017) http://pubs.rsc.org/en/content/articlehtml/2017/ra/c7ra07920f

1989 He Su, Qiyang Wu, Hongyan Wang, Hui Wang, An Assessment of Random-phase Approximation Functional for Noncovalent Cation–π Interactions and AIM, RDG studies, Phys. Chem. Chem. Phys. (2017) http://pubs.rsc.org/en/content/articlelanding/2017/cp/c7cp04504b#!divAbstract

1990 Slavko Radenković, Marija Antic, Nada Savić, Biljana Đ Glišić, The nature of Au—N bond in gold(III) complexes with aromatic nitrogen-containing heterocycles. The influence of Au(III) ion on the ligand aromaticity, New J. Chem. (2017) http://pubs.rsc.org/en/content/articlehtml/2017/nj/c7nj02634j

1991 Qunyan Wu, Yu-Ting Song, Lin Ji, et al., Theoretical unraveling the separation of Am(III)/Eu(III): Insights from mixed N, O-donor ligands with variations of central heterocyclic moieties, Phys. Chem. Chem. Phys. (2017) http://pubs.rsc.org/en/content/articlehtml/2017/cp/c7cp04625a

1992 J. Numbonui Ghogomu, N. Kennet Nkungli, DFT Studies and Topological Analyses of Electron Density on Acetophenone and Propiophenone Thiosemicarbazone Derivatives as Covalent Inhibitors of Falcipain-2, a Major Plasmodium Falciparum Cysteine Protease, Phys. Chem. Res. (2017) http://www.physchemres.org/article_50005.html

1993 Lilia Nasri, Mar Ríos‑Gutiérrez, Abdelmalek Khorief Nacereddine, et al., A molecular electron density theory study of [3 + 2] cycloaddition reactions of chiral azomethine ylides with β-nitrostyrene, Theor. Chem. Acc., 136, 104 (2017) https://link.springer.com/article/10.1007/s00214-017-2133-8

1994 Debashis Sahu, Kalyanashis Jana, Bishwajit Ganguly, The role of non-covalent interaction for the adsorption of CO2 and hydrocarbons with per-hydroxylated pillar[6]arene: A Computational Study, New J. Chem. (2017) http://pubs.rsc.org/en/content/articlehtml/2017/nj/c7nj01744h

1995 M. Kavimani, V. Balachandran, B. Narayana, et al., Topological analysis (BCP) of vibrational spectroscopic studies, docking, RDG, DSSC, Fukui functions and chemical reactivity of 2-methylphenylacetic acid, Spectrochim. Acta A (2017) http://www.sciencedirect.com/science/article/pii/S1386142517307199

1996 Xiaofang Cao, Shaoqian Liu, Chunying Rong, et al., Is there a generalized anomeric effect? Analyses from energy components and information-theoretic quantities from density functional reactivity theory, Chem. Phys. Lett. (2017) http://www.sciencedirect.com/science/article/pii/S0009261417308643

1997 Hadi Behzadi, Sergio Manzetti, Maryam Dargahi, et al., Application of calculated NMR parameters, aromaticity indices and wavefunction properties for evaluation of corrosion inhibition efficiency of pyrazine inhibitors, J. Mol. Struct. (2017) http://www.sciencedirect.com/science/article/pii/S0022286017312073

1998 Wenjie Fu, Bing Li, Jinqin Yang, et al., New insights into the chlorination of sulfonamide: Smiles-type rearrangement, desulfation, and product toxicity, Chem. Eng. J. (2017) http://www.sciencedirect.com/science/article/pii/S138589471731495X

1999 Yang Liu, Ningyu Tu, Wenyu Xie, Youming Li, Theoretical investigation on proton transfer mechanism of extradiol dioxygenase, RSC Adv., 7, 43197 (2017) http://pubs.rsc.org/en/content/articlehtml/2017/ra/c7ra08080h

2000 Zhao-Qi Wang, Cui-E Hu, Xiang-Rong Chen, et al., Ab initio investigation of structure, spectrum, aromaticity and electronic properties of C10 carbon cluster, Comput. Theor. Chem. (2017) http://www.sciencedirect.com/science/article/pii/S2210271X1730395X

2001 Lidia S Konstantinova, Ilia V Baranovsky, Elena A Pritchina, et al., Fused 1,2,3-Thiaselenazoles Synthesized from 1,2,3-Dithiazoles via Selective Chalcogen Exchange, Chem. Eur. J. (2017) http://onlinelibrary.wiley.com/doi/10.1002/chem.201703182/full

2002 Xiaowei Han, Jiao Lv, Lingpeng Meng, et al., Ground and Excited-State Electronic Structure of Sandwich Compounds Cp2(ME)2 Contain (ME)2 Four-Membered Ring (Cp=C5H5; M=Ni, Pd, Pt; E = O, S, Se, Te), New J. Chem. (2017) http://pubs.rsc.org/en/content/articlelanding/2017/nj/c7nj02528a#!divAbstract

2003 Mohammad Solimannejad, Saeedeh Kamalinahad, Motaharehm Noormohammadbeigi, Hamidreza Jouypazadeh, Chemisorption of Pyrimidine Nucleotide Onto Exterior Surface of Pristine B12N12 Nanocluster: A Theoretical Study, Phys. Chem. Res., 6, 1 (2018) http://www.physchemres.org/article_50046.html

2004 Aline de Oliveira, Andreas Mavrandonakis, Guilherme F. de Lima, Heitor A. De Abreu, Cyanosilylation of Aldehydes Catalyzed by MIL-101(Cr): A Theoretical Investigation, Chem. Select (2017) http://onlinelibrary.wiley.com/doi/10.1002/slct.201700946/full

2005 José Robinson-Duggon, Francisco Pérez-Mora, Liliana Valverde-Vásquez, et al., Supramolecular Reversible On-Off Switch for Singlet Oxygen Using Cucurbit[n]uril Inclusion Complexes, J. Phys. Chem. C (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b07736

2006 Qi Zheng, Jinyang Jiang, Dongshuai Hou, et al., Formation and Structure of Inhibitive Molecular Film of Oxadiazole on Iron Surface, J. Phys. Chem. C (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b06378

2007 G. Krishna Chaitanya, Avinash L. Puyad, K. Bhanuprakash, The extent of charge transfer: A qualitative computational study on electronic transitions of unsymmetrical squarylium dyes, Comput. Theor. Chem., 1118, 123 (2017) http://www.sciencedirect.com/science/article/pii/S2210271X17304061

2008 Marika Savarese, Ciro Achille Guido, Eric Bremond, Ilaria Ciofini, Carlo Adamo, Metrics for Molecular Electronic Excitations: A Comparison Between Orbital- and Density-Based Descriptors, J. Phys. Chem. A (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b07080

2009 Lili Lin, Jianzhong Fan, Lei Cai, Chuan-Kui Wang, Theoretical perspective of the excited state intramolecular proton transfer for a compound with aggregation induced emission in the solid phase, RSC Adv., 7, 44089 (2017) http://pubs.rsc.org/en/content/articlehtml/2017/ra/c7ra06934k

2010 Li-Xue Jing, Li Wang, Jin-Ting Ye, et al., Theoretical investigation on second-order nonlinear optical properties of ruthenium alkynyl–dihydroazulene/vinylheptafulvene complexes, J. Mol. Graph. Model. (2017) http://www.sciencedirect.com/science/article/pii/S1093326317306150

2011 Juan Zhao and Jianping Wang, Vibrational Characterization of Two-Dimensional Graphdiyne Sheets, J. Phys. Chem. C (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b06390

2012 LingLing Lv, Kun Yuan, YongCheng Wang, Theoretical studying of basic photophysical processes in a thermally activated delayed fluorescence copper(I) complex: Determination of reverse intersystem crossing and radiative rate contants, Organic Elect. (2017) http://www.sciencedirect.com/science/article/pii/S156611991730455X

2013 Hossein Sabet-Sarvestani, Mohammad Izadyar, Hossein Eshghi, Phosphorus ylides as a new class of compounds in CO2 activation: Thermodynamic and kinetic studies, J. CO2 Util., 21, 459 (2017) http://www.sciencedirect.com/science/article/pii/S2212982017303165

2014 Li Wang, Jin-Ting Ye, Hongqiang Wang, Self-Assembled Donor−Acceptor Chromophores: Evident Layer Effect on the First Hyperpolarizability and Two- Dimensional Charge Transfer Character, J. Phys. Chem. C (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b07053

2015 Ming-Yue Sui, Yun Geng, Guangyan Sun, Jianping Wang, Construction of 9, 9’-Bifluorenylidene-based Small Molecule Acceptor Material by Screening Conformation, Steric Configuration and Repeating Unit Number: A Theoretical Design and Characterization, J. Mater. Chem. C (2017) http://pubs.rsc.org/en/content/articlehtml/2017/tc/c7tc03496b

2016 Hang Yin, Ming-Yue Sui, Qing-Qing Pan, et al., A series of bowl-shaped PDI dimers designed for organic photovoltaic cells through engineering N-annulated bridge towards potential alternatives of PDI bridged dimer acceptors, Dyes Pigments (2017) http://www.sciencedirect.com/science/article/pii/S0143720817317126

2017 Xiaomeng Liu, Yayan Tong, Ajing Wang, Xiaopeng Xuan, Synthesis, structural characterization, thermal stability, vibrational spectra and density functional theoretical studies of 1,3-bis(carboxymethyl)imidazolium nitrate ionic liquid, J. Mol. Liq, 246, 173 (2017) http://www.sciencedirect.com/science/article/pii/S0167732217333093

2018 Ruisheng Zhao, Kun Yuan, Shengdun Zhao, et al., Quantum Chemical Insight into La2C96: Metal Carbide Fullerene La2C2@C94 versus Dimetallofullerene La2@C96, Inorg. Chem. (2017) http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.7b01833

2019 Hong Sun, Kejie Zhao, Atomistic origins of high capacity and high structural stability of polymer derived SiOC anode materials, ACS Appl. Mater. Interfaces (2017) http://pubs.acs.org/doi/abs/10.1021/acsami.7b10906

2020 Dean Song, Huiqing Sun, Xiaohua Jiang, et al., Determination of pKa and the corresponding structures of quinclorac using combined experimental and theoretical approaches, J. Mol. Struct. (2017) http://www.sciencedirect.com/science/article/pii/S0022286017312784

2021 Xiaoli Wang, Yongcheng Wang, Shuang Li, Yuwei Zhang, Activation of acetonitrile by gas-phase uranium: bond structure analysis and spin–flip reaction mechanism, Theor. Chem. Acc., 136, 107 (2017) https://link.springer.com/article/10.1007/s00214-017-2137-4

2022 S.S. Sreejith, Anju Nair, Victoria A. Smolenski, et al., Cd(II) and Ni(II) complexes from aroyl hydrazones: Unravelling the intermolecular interactions and electronic, crystal structures through experimental and theoretical studies, Inorg. Chim. Acta (2017) http://www.sciencedirect.com/science/article/pii/S0020169317308563

2023 Sushil Ranjan Bhatta, Bijan Mondal, Gonela Vijaykumar, Arunabha Thakur, ICT–Isomerization-Induced Turn-On Fluorescence Probe with a Large Emission Shift for Mercury Ion: Application in Combinational Molecular Logic, Inorg. Chem. (2017) http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.7b01304

2024 Tanja Miletić, Andrea Fermi, Ioannis Papadakis, et al., A twisted bay-substituted quaterrylene phosphorescing in the NIR spectral region, Helvetica Chimica Acta (2017) http://onlinelibrary.wiley.com/doi/10.1002/hlca.201700192/full

2025 Gang Sun, Xiang-Shuai Liu, E Lei, Chun-Guang Liu, Theoretical Investigation on the Electronic Properties and UV-Vis Absorption Spectra of Expanded Porphyrin Mono-Cu(II) Complexes, Comput. Theor. Chem. (2017) http://www.sciencedirect.com/science/article/pii/S2210271X17304231

2026 Zhe Tang, Yunfan Yang, Yi Yang, et al., Theoretical investigation of twisted charge-transfer-promoted intramolecular proton transfer in the excited state of 4ʹ-dimethylaminoflavonol in a highly polar solvent, J. Lumin. (2017) http://www.sciencedirect.com/science/article/pii/S002223131730724X

2027 Shuang Meng, Yanying Zhao, Jiadan Xue, Xuming Zheng, Environment-dependent conformation investigation of 3-amino-1,2,4-triazole (3-AT): Raman Spectroscopy and density functional theory, Spectrochim. Acta A (2017) http://www.sciencedirect.com/science/article/pii/S1386142517307801

2028 Hiroyuki Tsuruda, Yoshihiro Hayashi, Susumu Kawauchi, Toshiro Takao, Preparation of Bis(μ3-silylyne) Complexes via Consecutive Si–H Bond Cleavage at a Triruthenium Site, Organometallics (2017) http://pubs.acs.org/doi/abs/10.1021/acs.organomet.7b00548

2029 Na Hou, Yuan-Yuan Wu, Qing Wei, et al., A comparative theoretical study on the electrical and nonlinear optical properties of Li atom adsorbed on AlN and BN single-walled nanotubes, J. Mol. Model., 23, 286 (2017) https://link.springer.com/article/10.1007/s00894-017-3460-3

2030 Lei Zhao, Feng Long Gu, Minjae Kim, et al., DFT study of benzyl alcohol/TiO2 interfacial surface complex: reaction pathway and mechanism of visible light absorption, J. Mol. Model., 23, 285 (2017) https://link.springer.com/article/10.1007/s00894-017-3451-4

2031 Thomas A. Manz, Introducing DDEC6 atomic population analysis: part 3. Comprehensive method to compute bond orders, RSC Adv., 7, 45552 (2017) http://pubs.rsc.org/-/content/articlehtml/2017/ra/c7ra07400j

2032 Jose Carvalho, Andressa Batista, Nádia Accioly Pinto Nogueira, et al., A biphosphinic ruthenium complex with potent anti-bacterial and anti-cancer activity, New J. Chem. (2017) http://pubs.rsc.org/en/content/articlehtml/2017/nj/c7nj02943h

2033 Tao Jia, Chen Sun, Rongguo Xu, et al., Naphthalene Diimide-Based N-type Conjugated Polymers as Efficient Cathode Interfacial Materials for Polymer and Perovskite Solar Cells, ACS Appl. Mater. Interfaces (2017) http://pubs.acs.org/doi/abs/10.1021/acsami.7b10365

2034 Ping Li, Zhixiang Wang, Chongping Song, houyu Zhang, Rigid fused π-spacer in D-π-A type molecule for dye-sensitized solar cell: A computational investigation, J. Mater. Chem. C (2017) http://pubs.rsc.org/en/content/articlehtml/2017/tc/c7tc03112b

Lan-Ting Shi, Mei Tang, Xiang-Rong Chen, et al., Ab initio study of cationic water cluster (H2O)9+ via particle swarm optimization algorithm, Comput. Theor. Chem. (2017) http://www.sciencedirect.com/science/article/pii/S2210271X17304279

2035 Chang-Chun Ding, Shao-Yi Wu, Yong-Qiang Xu, et al., The DFT Calculations of Structures and EPR Parameters for the Dinuclear Paddle-Wheel Copper(II) Complex {Cu2(μ2-O2CCH3)4}(OCNH2CH3) as Powder or Single Crystal, Zeitschrift für Naturforschung A (2017) https://www.degruyter.com/view/j/zna.ahead-of-print/zna-2017-0236/zna-2017-0236.xml

2036 Jean'ne Shreeve, Yongxing Tang, Chunlin He, et al., Dinitromethyl-3(5)-1,2,4-oxadiazole Derivatives from Controllable Cyclization Strategies, Chem. Eur. J (2017) http://onlinelibrary.wiley.com/doi/10.1002/chem.201704446/pdf

2037 Koushik Saha, Rongala Ramalakshmi, Rosmita Borthakur, et al., An Efficient Method for the Synthesis of Boratrane Complexes of Late Transition Metals, Chem. Eur. J (2017) http://onlinelibrary.wiley.com/doi/10.1002/chem.201704332/full

2038 Alexander V.Belyakov, Kirill O.Nikolaenko, Pavel B.Davidovich, et al., The molecular structure of 5-X-isatines where (X = F, Cl, and Br) determined by gas-phase electron diffraction with theoretical calculations, J. Mol. Struct. (2017) http://www.sciencedirect.com/science/article/pii/S0022286017313261

2039 Mengzhao Zhang, Hai-Hao Han, Shaozhe Zhang, et al., A new colorimetric and fluorescent probe with a large stokes shift for rapid and specific detection of biothiols and its application in living cells, J. Mater. Chem. B (2017) http://pubs.rsc.org/en/content/articlehtml/2017/tb/c7tb02323e

2040 Meera Mehta, Tim Johnstone, Jolie Lam, et al., Synthesis and Oxidation of Phosphine Cations, Dalton Trans. (2017) http://pubs.rsc.org/en/content/articlelanding/2017/dt/c7dt03175k

2041 Steve Scheiner, Halogen Bonds Formed between Substituted Imidazoliums and N Bases of Varying N-Hybridization, Molecules, 22, 1634 (2017) http://www.mdpi.com/1420-3049/22/10/1634/htm

2042 Jian Li, Yachao Wang, Feipeng Wang, A study on ionization potential and electron trap of vegetable insulating oil related to streamer inception and propagation, Phys. Lett. A (2017) http://www.sciencedirect.com/science/article/pii/S0375960117309179

2043 Igor P. Koskin, Evgeny A. Mostovich, Enrico Benassi, Maxim S. Kazantsev, On the Way to Highly Emissive Materials: Increasing of Rigidity by Introduction of Furan Moiety in Co-Oligomers, J. Phys. Chem. C (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b08305

2044 Shengxian Xu, Jinglan Wang, Shaobo Liu, et al., Synthesis, photophysical properties, and computational studies of four-coordinate copper(I) complexes based on benzimidazolylidene N-heterocyclic carbene (NHC) ligands bearing aryl substituents, J. Mol. Struct., 1153, 12 (2018) http://www.sciencedirect.com/science/article/pii/S0022286017313285

2045 K. Zhou, C. B. Zhao, W. D. Huang, Theoretical study of structure, bonding, and electronic behavior of novel sandwich complexes Os3(C6H6)n (n = 1, 2), Russ. J. Phys. Chem. A, 91, 2170 (2017) https://link.springer.com/article/10.1134/S0036024417110383

2046 Dipali N.Lande, Smita A.Bhadane, Shridhar P.Gejji, Encapsulation of creatinine within aryl extended calix[4]pyrrole derivatives: Insights from theory, J. Mol. Liq. (2017) http://www.sciencedirect.com/science/article/pii/S0167732217333160

2047 Xian-Sheng Ke, Yongseok Hong, Peiyu Tu, et al., Hetero Cu(III)-Pd(II) Complex of a Dibenzo[g,p]chrysene Fused Bis-dicarbacorrole with Stable Organic Radical Character, J. Am. Chem. Soc. (2017) http://pubs.acs.org/doi/abs/10.1021/jacs.7b09167

2048 S.S. Sreejith, Nithya Mohan, M.R. Prathapachandra Kurup, Experimental and theoretical analysis of a rare nitrato bridged 3d-4f complex containing LaZn2 core synthesized from a Zn(II) metalloligand, J. Mol. Struct. (2017) http://www.sciencedirect.com/science/article/pii/S002228601731339X

2049 Bisheng Tan, Jun Wang, Zhipeng Li, et al., Two Fox-7-Like High Energy Compounds, Chem. Select (2017) http://onlinelibrary.wiley.com/doi/10.1002/slct.201701141/full

2050 Mehdi D. Esrafili, Nasibeh Saeidi, Catalytic reduction of NO by CO molecule over Ni-doped graphene: A DFT investigation, New J. Chem. (2017) http://pubs.rsc.org/en/content/articlehtml/2017/nj/c7nj02436c

2051 Priyanka Singh, S.S. Islama, A. Prabaharan, Spectroscopic investigation (FT-IR, FT-Raman), HOMO-LUMO, NBO, and molecular docking analysis of N-ethyl-N-nitrosourea, a potential anticancer agent, J. Mol. Struct. (2017) http://www.sciencedirect.com/science/article/pii/S0022286017313431

2052 Yi Mu, Xu Jiang, Zhihui Ai, et al., Mn2+ promoted Cr(VI) reduction with oxalic acid: The indispensable role of In-situ generated Mn3+, J. Harzard. Mater. (2017) http://www.sciencedirect.com/science/article/pii/S0304389417307574

2053 Mehdi D. Esrafili, Esmail Vessally, N2O + CO reaction over single Ga or Ge atom embedded graphene: A DFT study, Surf. Sci. (2017) http://www.sciencedirect.com/science/article/pii/S0039602817304090

2054 Xin Zhang, Ning Zhang, Shiwei Cao, et al., Asymmetrical semisphere nanopores on monolayer graphene for gas permeation, J. Mater. Sci. (2017) https://link.springer.com/article/10.1007/s10853-017-1640-2

2055 Wenwen Luo, Han Nie, Bairong He, et al., Spectroscopically and Theoretically Depicting Through-Space Conjugation of Foldamers with a Tetraphenylethene Hinge, Chem. Eur. J. (2017) http://onlinelibrary.wiley.com/doi/10.1002/chem.201704182/full

2056 Mehdi D. Esrafili, Parisasadat Mousavian, The Key Role of Orbital Interaction in Cooperativity between B···N and Hydrogen/Lithium Bonding: An ab initio Study (2017), Chem. Select (2017) http://onlinelibrary.wiley.com/doi/10.1002/slct.201701309/full

2057 Cunmin Tan, Xin Zhang, Shiwei Cao, et al., Solvent extraction of americium(III) and europium(III) with 2,6-bis(5,6-diethyl-1,2,4-triazin-3-yl) pyridine in ionic liquids: experimental study and molecular dynamics simulation, Sep. Purif. Technol. (2017) http://www.sciencedirect.com/science/article/pii/S1383586617308973

2058 Y. J. Qi, H. N. Lu, N. Z. Jin, et al., Understanding of the conformational flexibility and electrostatic properties of coumarin derivatives in the active site of S. cerevisiae α-glucosidase, Med. Chem. Res. (2017) https://link.springer.com/article/10.1007/s00044-017-2086-4

2059 Bao Zhang, Qinqin Xu, Guang Yang, et al., A detailed experimental and theoretical investigation of the role of cyano group in the π-bridged acceptor of sensitizers for use in dye-sensitized solar cells, Phys. Chem. Chem. Phys. (2017) http://pubs.rsc.org/en/content/articlelanding/2017/cp/c7cp04642a#!divAbstract

2060 Yanliang Zhao, Meishan Wang, Chuanlu Yang, et al., DFT calculations for anharmonic force field and spectroscopic constants of YC2 and its 13C isotopologues, Spectrochim. Acta A (2017) http://www.sciencedirect.com/science/article/pii/S1386142517308156

2061 Kai Li, Xin Song, Tingting Zhu, et al., Mechanistic and kinetic study on the catalytic hydrolysis of COS in small clusters of sulfuric acid, Environ. Pollut. (2017) http://www.sciencedirect.com/science/article/pii/S0269749117314380

2062 Yefeng Tang, Yuanhao Wang, Yuanhe Li, et al., Palladium-Catalyzed Denitrogenative Functionalizations of Benzotriazoles with Alkenes and 1,3-Dienes , Chem. Comm. (2017) http://pubs.rsc.org/en/content/articlelanding/2017/cc/c7cc07543j#!divAbstract

2063 Wei Gao, Wenya Xu, Jun Ye, et al., Selective Dispersion of Large-Diameter Semiconducting Carbon Nanotubes by Functionalized Conjugated Dendritic Oligothiophenes for Use in Printed Thin Film Transistors, Adv. Funct. Mater. (2017) http://onlinelibrary.wiley.com/doi/10.1002/adfm.201703938/full

2064 Yinglin Shen, Ziyi Liu, Xia Yang, et al., Experimental and theoretical study of the extraction of UO22+ by malonamides in ionic liquids, Ind. Eng. Chem. Res. (2017) http://pubs.acs.org/doi/abs/10.1021/acs.iecr.7b01742

2065 Akhilesh K. Sharma, W. M. Chamil Sameera, Masayoshi Jin, et al., DFT and AFIR Study on the Mechanism and the Origin of Enantioselectivity in Iron-Catalyzed Cross-Coupling Reactions, J. Am. Chem. Soc. (2017) http://pubs.acs.org/doi/abs/10.1021/jacs.7b05917

2066 DongShuai Bao, Meishan Wang, Chuanlu Yang, et al., Concerted Mechanisms of Excited-State Proton Intramolecular Transfer for Bis-2,4-(2-Benzoxazolyl)-Hydroquinone and Its Derivatives, J. Phys. Chem. A (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b07753

2067 Han-Cheng Zhu, Ji Zhang, Ying-Lin Wang, et al., Adsorption orientation effects of porphyrin dyes on the performance of DSSC: comparison of benzoic acid and tropolone anchoring groups binding onto the TiO2 anatase (101) surface, Appl. Surf. Sci. (2017) http://www.sciencedirect.com/science/article/pii/S0169433217330301

2068 Wei Feng, Huiling Liu, Xuri Huang, et al., Theoretical investigation on the interaction of hypergolic monomethylhydrazine with 1-chloro-1,1-dinitro-2-(N-chloroamidino)ethane using DFT methods, Theor. Chem. Acc., 136, 120 (2017) https://link.springer.com/article/10.1007/s00214-017-2139-2

2069 Yan Lin, Yun Liu, Xiaonan Wei, et al., Study on the nature of chlorophyll A based on density functional theory, J. Atomic Mol. Phys. (2017) http://jamp.ijournals.cn/ch/reader/view_abstract.aspx?file_no=17009&flag=1

2070 Lihan Zhu, Haiyan Yuan, Jingping Zhang, Mechanistic Investigation on N → Cα → O Relay via Non-Brook Rearrangement: Reaction Conditions Promote Synthesis of Furo[3,2-c]pyridinones, Org. Biomol. Chem. (2017) http://pubs.rsc.org/-/content/articlelanding/2017/ob/c7ob02081c

2071 Chithiraivel Balakrishnan, M.A. Neelakantan, Crystal Structure and bio-catalytic potential of oxovanadium(IV) Schiff base complexes derived from 2-hydroxy-4-(prop-2-yn-1-yloxy)benzaldehyde and alicyclic/aromatic diamines, Inorg. Chim. Acta (2017) http://www.sciencedirect.com/science/article/pii/S0020169317313166

2072 A. Tokatli, F. Ucun, K. Sütçü, Spectral analysis and quantum chemical studies of chair and twist-boat conformers of cycloheximide in gas and solution phases, J. Mol. Struct. (2017) http://www.sciencedirect.com/science/article/pii/S0022286017313686

2073 Oswaldo Yañes-Osses, Alejandro Vasquez, Ricardo Pino, et al., Exploiting Electronic Strategies to Stabilize a Planar Tetracoordinate Carbon in Cyclic Aromatic Hydrocarbons, Chem. Commun. (2017) http://pubs.rsc.org/en/content/articlehtml/2017/cc/c7cc06248f

2074 Xiaoxi Zhou, Jingjing Wu, Yulei Ha, et al., Rational Design and Synthesis of Unsaturated Se-Containing Osmacycles with σ-Aromaticity, Chem. Eur. J. (2017) http://onlinelibrary.wiley.com/doi/10.1002/chem.201703870/full

2075 Huijuan Yuan, Songyan Feng, Keke Wen, et al., The excited-state intramolecular proton transfer in Nsingle bondH-type dye molecules with a seven-membered-ring intramolecular hydrogen bond: A theoretical insight, Spectrochim. Acta A (2017) http://www.sciencedirect.com/science/article/pii/S1386142517308533

2076 Hao-Yan Yin, Juan Tang, Jun-Long Zhang, Sulfur speciation defined subcellular localization of coumarin derivatives: Correlation of structural relationship to biological behaviors, Chinese Chem. Lett. (2017) http://www.sciencedirect.com/science/article/pii/S1001841717304242

2077 Dariusz Wojciech Szczepanik, Marcin Andrzejak, Justyna Dominikowska, et al., The electron density of delocalized bonds (EDDB) applied for quantifying aromaticity, Phys. Chem. Chem. Phys. (2017) http://pubs.rsc.org/en/content/articlelanding/2017/cp/c7cp06114e#!divAbstract

2078 Anna A. Melekhova, Alexander S. Novikov, Taras L Panikorovsky, et al., Novel Family of Homoleptic Copper(I) Complexes Featuring Disubstituted Cyanamides: Combined Synthetic, Structural, and Theoretical Study, New J. Chem. (2017) http://pubs.rsc.org/en/content/articlehtml/2017/nj/c7nj02798b

2079 Jason T. A. Gall, Javix Thomas Fan Xie, et al., Rotational spectroscopy of the methyl glycidate–water complex: conformation and water and methyl rotor tunnelling motions, Phys. Chem. Chem. Phys. (2017) http://pubs.rsc.org/en/content/articlelanding/2017/cp/c7cp05464e#!divAbstract

2080 Yao-Dong Song, Liang Wang, Li-Ming Wu, Substituent effects on the electronic structures and nonlinear optical properties of Li-doped nano-carbon bowl, J. Mol. Model., 23, 316 (2017) https://link.springer.com/article/10.1007/s00894-017-3486-6

2081 Bijan Mondal, Ranjit Bag, K Bakthavachalam, et al., Synthesis, Structures and Characterization of Dimeric Neutral Dithiolato-Bridged Tungsten Complexes, Eur. J. Inorg. Chem. (2017) http://onlinelibrary.wiley.com/doi/10.1002/ejic.201701088/full

2082 S. Salehi, M. Izadyar, A.S. Saljooghi, Interactions of Deferasirox as a Chelating Agent with Al and Ga Cations: A Theoretical Study on the [M(DFX)2]3- Nanostructures, Phys. Chem. Res. (2017) http://www.physchemres.org/article_51152.html

2083 Samaneh Bagheri Novir, Molecular structure, electronic properties and charge transfer analysis of clopenthixol as a nano-drug with quantum chemical calculations, Can. J. Phys. (2017) http://www.nrcresearchpress.com/doi/abs/10.1139/cjp-2017-0420

2084 Xue Wu, Zhidong Chang, Junchao Yuan, et al., Synergistic effect of fluorinated hexane as diluent of fluorinated octanol for salicylic acid extraction, J. Ind. Eng. Chem. (2017) http://www.sciencedirect.com/science/article/pii/S1226086X17305282

2085 Yao-Dong Song, Liang Wang, Qian-Ting Wang, Structures and nonlinear optical properties of alkali atom/superalkali doped pyridinic vacancy graphene, Optik (2017) http://www.sciencedirect.com/science/article/pii/S003040261731313X

2086 Ibon Alkorta, Anthony C. Legon, Nucleophilicities of Lewis Bases B and Electrophilicities of Lewis Acids A Determined from the Dissociation Energies of Complexes B⋯A Involving Hydrogen Bonds, Tetrel Bonds, Pnictogen Bonds, Chalcogen Bonds and Halogen Bonds, Molecules, 22, 1786 (2017) http://www.mdpi.com/1420-3049/22/10/1786/htm

2087 Gaetano Angelici, Marcin Gorecki, Gennaro Pescitelli, Synthesis and structure analysis of ferrocene-containing pseudopeptides, Peptide Sci. (2017) http://onlinelibrary.wiley.com/doi/10.1002/bip.23072/full

2088 Guoxian Gu, Tilong Yang, Ouran Yu, et al., Enantioselective Iridium-Catalyzed Hydrogenation of α-Keto Amides to α-Hydroxy Amides, Org. Lett. (2017) http://pubs.acs.org/doi/abs/10.1021/acs.orglett.7b02912

2089 Vidya V.Menon, Y.Sheena Mary, Y.Shyma Mary, et al., Combined spectroscopic, DFT, TD-DFT and MD study of newly synthesized thiourea derivative, J. Mol. Struct. (2017) http://www.sciencedirect.com/science/article/pii/S0022286017314503

2090 Hai-Xia Wang, Min Pu, Yu-Cheng Ding, Density functional theoretical studies on the ring-opening polymerization mechanism of oxetane cation series compounds, RSC Adv., 7, 49626 (2017) http://pubs.rsc.org/en/content/articlehtml/2017/ra/c7ra09317a

2091 Daoyuan Zheng, Mingzhen Zhang, Guangjiu Zhao, Combined TDDFT and AIM Insights into Photoinduced Excited State Intramolecular Proton Transfer (ESIPT) Mechanism in Hydroxyl- and Amino-Anthraquinone Solution, Sci. Rep., 7, 13766 (2017) http://www.nature.com/articles/s41598-017-14094-5

2092 Jianzhong Fan, Lei Cai, Lili Lin, Chuankui Wang, Excited State Dynamics for Hybridized Local and Charge Transfer State Fluorescent Emitter with Aggregation Induced Emission in Solid Phase: A QM/MM study, Phys. Chem. Chem. Phys. (2017) http://pubs.rsc.org/en/content/articlehtml/2017/cp/c7cp05009g

2093 Xiaofang Cao, Chunying Rong, Aiguo Zhong, et al., Molecular acidity: An accurate description with information-theoretic approach in density functional reactivity theory, J. Comput. Chem. (2017) http://onlinelibrary.wiley.com/doi/10.1002/jcc.25090/full

2094 Aliakbar Ahmadi, Mohammad Zaman Kassaee, Alireza Fattahi, Does gold cluster promote or scavenge radicals? A controversy at DFT, J. Phys. Org. Chem. (2017) http://onlinelibrary.wiley.com/doi/10.1002/poc.3776/full

2095 Zarina M. Bikbaeva, Daniil M. Ivanov, Alexander S. Novikov, et al., Electrophilic–Nucleophilic Dualism of Nickel(II) toward Ni···I Noncovalent Interactions: Semicoordination of Iodine Centers via Electron Belt and Halogen Bonding via σ-Hole, Inorg. Chem. (2017) http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.7b02224

2096 Jiaojiao Wang, Zheng Sun, Lingpeng Meng, Yanli Zeng, Clˉ as the halogen bond acceptor: studies on strong halogen bonds, Struct. Chem. (2017) https://link.springer.com/article/10.1007/s11224-017-1047-3

2097 Debdutta Chakraborty, Pratim Kumar Chattaraj, Host–guest interactions between octa acid and cations/nucleobases, J. Comput. Chem. (2017) http://onlinelibrary.wiley.com/doi/10.1002/jcc.25097/full

2098 Dalila Khlaifia, Florian Massuyeau, Christopher P. Ewels, et al., DFT Modeling of Novel Donor-Acceptor (D-A) Molecules Incorporating 3-hexylthiophene (3HT) for Bulk Heterojunction Solar Cells, Chem. Select (2017) http://onlinelibrary.wiley.com/doi/10.1002/slct.201701481/full

2099 Xue-Li Chen, Hai-Bing Xu, Xing-Xing Shi, et al., Hierarchical Assembly and Aggregation-Induced Enhanced Emission of a Pair of Isostructural Zn14 Clusters, Inorg. Chem. (2017) http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.7b02210

2100 Yaru Jing, Rongxiu Zhu, Chengbu Liu, Dongju Zhang, Theoretical Elucidation of the Mechanism and Kinetic Experimental Phenomena on the Esterification of Alpha-Tocopherol with Succinic Anhydride: Catalyses of a Histidine Derivative vs. an Imidazolium-based Ionic Liquid, J. Org. Chem. (2017) http://pubs.acs.org/doi/abs/10.1021/acs.joc.7b02102

2101 Imon Mandal, Sanjoy Paul, Ravindra Venkatramani, Optical Backbone-Sidechain Charge Transfer Transitions in Proteins Sensitive to Secondary Structure and Modifications, Faraday Discuss. (2017) http://pubs.rsc.org/en/content/articlehtml/2017/fd/c7fd00203c

2102 M. Hesabi, R. Behjatmanesh-Ardakani, DFT Study of N-hydroxyurea Adsorption Behavior onto Pristine and Iron-doped Single-walled Carbon Nanotube, Phys. Chem. Res., 6 (2017) http://www.physchemres.org/article_51468.html

2103 Zhe Tang, Yi Wang, DongShuai Bao, et al., Theoretical Investigation of Excited-State Intramolecular Proton Transfer Mechanism for an Asymmetric Structure of 3,7-Dihydroxy-4-oxo-2-phenyl-4H-chromene-8-carbaldehyde: Single or Double? J. Phys. Chem. A (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b08266

2104 Feng-Wei Gao, Rong-Lin Zhong, Hong-Liang Xu, Zhong-Min Su, Intra- and Intermolecular Charge Transfer in a Novel Dimer: Cooperatively Enhancing Second-Order Optical Nonlinearity, J. Phys. Chem. C (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b08172

2105 Peng Wang, Hong-Guang Xu, Guo-Jin Cao, et al., Nonconventional Hydrogen Bonds between Silver Anion and Nucleobases: Size-Selected Anion Photoelectron Spectroscopy and Density Functional Calculations, J. Phys. Chem. A (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b09428

2106 S.M. Hosseini, M.M. Alavianmehr, A. Gutiérrez, et al., On the properties and structure of 2-hydroxyethylammonium formate ionic liquid, J. Mol. Liq. (2017) http://www.sciencedirect.com/science/article/pii/S0167732217333470

2107 Comparison of Various Means of Evaluating Molecular Electrostatic Potentials for Noncovalent Interactions, J. Comput. Chem. (2017) http://onlinelibrary.wiley.com/doi/10.1002/jcc.25085/full

2108 Jeremiah P Tidey, Vladimir V Zhurov, Christopher G Gianopoulos, et al., Experimental Charge-Density Study of the Intra- and Intermolecular Bonding in TKX-50, J. Phys. Chem. A (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b09367

2109 Xiaojuan Guo, DFT theoretical investigation into the process of explosive waste water treatment, BSc dissertation of North University of China (2017) http://cdmd.cnki.com.cn/Article/CDMD-10110-1017201920.htm

2110 Jiguang Du, Gang Jiang, A Systematic Theoretical Study of UC6: Structure, Bonding Nature, and Spectroscopy, Inorg. Chem. (2017) http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.7b01871

2111 Masoud Arabieh, Yavar Taghipour Azar, Adsorption modes of molecular iodine on defected boron nitrides: A DFT study, Appl. Surf. Sci., 434, 604 (2018) http://www.sciencedirect.com/science/article/pii/S0169433217332105

2112 Li Zhou, Yunxiang Lu, Zhijian Xu, et al., Ion-pair recognition based on halogen bonding: a case of the crown-ether receptor with iodo-trizole moiety, Struct. Chem. (2017) https://link.springer.com/article/10.1007/s11224-017-1050-8

2113 K.M. Hijas, S. Madan Kumar, K. Byrappa, et al., Spectroscopic investigations using density functional theory on 2-methoxy- 4(phenyliminomethyl)phenol: A non linear optical material, J. Mol. Struct. (2017) http://www.sciencedirect.com/science/article/pii/S0022286017314746

2114 Keunhong Jeong, New theoretically predicted RDX- and β-HMX-based high-energy-density molecules, Int. J. Quant. Chem. (2017) http://onlinelibrary.wiley.com/doi/10.1002/qua.25528/full

2115 Shaojie Shen, Yanli Zeng, Xiaoyan Li, et al., Insight into the π-hole···π-electrons tetrel bonds between F2ZO (Z = C, Si, Ge) and unsaturated hydrocarbons, Int. J. Quant. Chem. (2017) http://onlinelibrary.wiley.com/doi/10.1002/qua.25521/full

2116 Debdutta Chakraborty, Pratim Kumar Chattaraj, Confinement induced thermodynamic and kinetic facilitation of some Diels–Alder reactions inside a CB[7] cavitand, J. Comput. Chem. (2017) http://onlinelibrary.wiley.com/doi/10.1002/jcc.25094/full

2117 Shuai-Hu Li, Cai-Rong Zhang, Li-Hua Yuan, et al., The role of electronic donor moieties in porphyrin dye sensitizers for solar cells: Electronic structures and excitation related properties, J. Renew. Sus. Ene, 9, 053505 (2017) http://aip.scitation.org/doi/abs/10.1063/1.5001259

2118 Debdutta Chakraborty, Pratim Kumar Chattaraj, Reactions involving some gas molecules through sequestration on Al12Be cluster: An electron density based study, J. Comput. Chem. (2017) http://onlinelibrary.wiley.com/doi/10.1002/jcc.25092/full

2119 Qing-Qing Pan, Shuang-Bao Li, Yong Wu, et al., Exploring more effective polymer donors for the famous non-fullerene acceptor ITIC in organic solar cells by increasing electron-withdrawing ability, Org. Elect. (2017) http://www.sciencedirect.com/science/article/pii/S1566119917305347

2120 Yanping Zheng, Huanhuan Li, Haiyan Yuan, et al., Understanding the anchoring effect of Graphene, BN, C2N and C3N4 monolayers for lithium−polysulfides in Li−S batteries, Appl. Surf. Sci., 434, 596 (2018) http://www.sciencedirect.com/science/article/pii/S0169433217332087

2121 Jun-ping Zhen, Xiao-chun Wei, Wen-jing Shi, et al., Cooperativity effect involving drug–DNA/RNA intermolecular interaction: A B3LYP-D3 and MP2 theoretical investigation on ketoprofen∙∙∙cytosine∙∙∙H2O system, J. Biomol. Struct. Dyn. (2017) http://www.tandfonline.com/doi/abs/10.1080/07391102.2017.1400469

2122 Wenjie Yu, Lester Andrews, Xuefeng Wang, Infrared Spectroscopic and Electronic Structure Investigations of Beryllium Halide Molecules, Cations and Anions in Noble Gas Matrices, J. Phys. Chem. A (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b09454

2123 Jian-Gang Xu, Cai Sun, Ming-Jian Zhang, et al., Coordination Polymerization of Metal Azides and Powerful Nitrogen-Rich Ligand toward Primary Explosives with Excellent Energetic Performances, Chem. Mater. (2017) http://pubs.acs.org/doi/abs/10.1021/acs.chemmater.7b03453

2124 Jacob W. Martin, Radomir I. Slavchov, Edward K. Y. Yapp, et al., The polarisation of polycyclic aromatic hydrocarbons curved by pentagon incorporation: the role of the flexoelectric dipole, Cambridge Centre for Computational Chemical Engineering (2017) http://como.cheng.cam.ac.uk/index.php?Page=Preprints&No=188

2125 Zhiling Liang, Houhe Liu, Nianjun Su, et al., Study of the Deformation/Interaction Model: How Interactions Increase the Reaction Barrier, J. Chem. (2017) https://www.hindawi.com/journals/jchem/aip/3106297/

2126 Cuiping Zhai, Bingbing Hou, Peng Peng, et al., Hydrogen bonding interaction of ascorbic acid with nicotinamide: Experimental and theoretical study, J. Mol. Liq., 249, 9 (2018) http://www.sciencedirect.com/science/article/pii/S0167732217333998

2127 R.M. Sabuti, M.R. Bozorgmehr, A. Morsali, A density functional theory study on the heterocyclic cyclodecapeptide and its linear analogs in water and octanol solvents, Bulgarian Chem. Comm., 49, 99 (2017) http://www.bcc.bas.bg/BCC_Volumes/Volume_49_Special_J_2017/BCC-49-J-2017-99-105-Sabuti-14.pdf

2128 Hui Bai, Bing Bai, Lin Zhang, et al., B12Fn0/- (n = 1-6) Series: When Do Boron Double Chain Nanoribbons Become Global Minima? Phys. Chem. Chem. Phys. (2017) http://pubs.rsc.org/en/content/articlelanding/2017/cp/c7cp05658c

2129 Alexander S. Novikov, Theoretical confirmation of existence of X⋯Au non-covalent contacts, Inorg. Chim. Acta, 471, 126 (2018) http://www.sciencedirect.com/science/article/pii/S002016931731695X

2130 Yaodong Song, Liang Wang, Liming Wu, Theoretical study of the CO, NO and N2 adsorptions on Li-decorated graphene and boron doped graphene, Can. J. Chem. (2017) http://www.nrcresearchpress.com/doi/abs/10.1139/cjc-2017-0346

2131 K. Vanasundari, V. Balachandran, M. Kavimani, B. Narayana, Molecular docking, vibrational, structural, electronic and optical studies of {4 – (2, 6) dichlorophenyl amino 2 – methylidene 4 – oxobutanoic acid and 4- (2, 5)} dichlorophenyl amino 2 – methylidene 4 – oxobutanoic acid – A comparative study, J. Mol. Struct., 1155, 21 (2018) http://www.sciencedirect.com/science/article/pii/S0022286017314758

2132 Jingwen Zhu, Emilie-Laure Zins, Mohammad Esmaïl Alikhani, Toward a quantitative evaluation of the strength of Cp2M···η2–borate interactions, Theor. Chem. Acc., 136, 133 (2017) https://link.springer.com/article/10.1007/s00214-017-2164-1

2133 Lixin Xiao, Mengying Bian, Zifeng Zhao, et al., A Combinational Molecular Design to Achieve Highly Efficient Deep Blue Electrofluorescence, J. Mater. Chem. C (2017) http://pubs.rsc.org/en/content/articlehtml/2017/tc/c7tc04685e

2134 Nico Fritsch, Christian R. Wick, Thomas Waidmann, et al., 1D Chains of Diruthenium Tetracarbonyl Sawhorse Complexes, Eur. J. Inorg. Chem. (2017) http://onlinelibrary.wiley.com/doi/10.1002/ejic.201701246/full

2135 Runtian Chu, Xueying Zhang, Lingpeng Meng, Yanli Zeng, Inorganic benzenes as the noncovalent interaction donor: a study of the π-hole interactions, J. Mol. Model., 23, 335 (2017) https://link.springer.com/article/10.1007/s00894-017-3513-7

2136 Li-Na Yang, Zhen-Jiang Li, Impact of substitution and self-aggregation on photoelectric and charge transfer characteristics in JD21 analogues, Theor. Chem. Acc., 136, 137 (2017) https://link.springer.com/article/10.1007/s00214-017-2150-7

2137 Hamidreza Jalilian, Majid Monajjemi, X-Doped Graphene Interaction with Anodic Materiallibs, Orient. J. Chem., 33, 2179 (2017) http://www.orientjchem.org/vol33no5/x-doped-graphene-interaction-with-anodic-materiallibs/

2138 JunGang Deng, Gaoxing Su, Peng Chen, et al., Evaluation of DNA binding and DNA cleavage of nickel(II) complexes with tridentate α-N-heterocyclic thiosemicarbazones ligands, Inorg. Chim. Acta (2017) http://www.sciencedirect.com/science/article/pii/S0020169317309611

2139 Tahereh Abdollahi, Davood Farmanzadeh, Graphene-supported Cu11 nanocluster as a candidate catalyst for the selective hydrogenation of acetylene: A density functional study, J. Alloys Comp., 735, 117 (2018) http://www.sciencedirect.com/science/article/pii/S0925838817337970

2140 Ana Clara Beltran Rodrigues, Inês de Fátima Afonso Mariz, Ermelinda Maria Sengo Maçoas, et al., Bioinspired water-soluble two-photon fluorophores, Dyes Pigments (2017) http://www.sciencedirect.com/science/article/pii/S0143720817320703

2141 Ranajit Saha, Bijoya Mandal, Pratim K. Chattaraj, HNgBeF3 (Ng = Ar-Rn): Superhalogen-supported noble gas insertion compounds, Int. J. Quant. Chem. (2017) http://onlinelibrary.wiley.com/doi/10.1002/qua.25499/full

2142 Ross F. Koby, Timothy P. Hanusa, Dispersion and distortion in heavy group 2 and lanthanide decamethylmetallocenes: The (C5Me5)2(Sr,Sm) connection, J. Organomet. Chem. (2017) http://www.sciencedirect.com/science/article/pii/S0022328X17306472

2143 Yulai Zhang, Hong-Xing Zhang, Qing-Chuan Zheng, What regulates the catalytic activities in AGEs catalysis? An answer from the quantum mechanics/molecular mechanics simulations, Phys. Chem. Chem. Phys. (2017) http://pubs.rsc.org/en/content/articlelanding/2017/cp/c7cp07079a

2144 Yinge Bai, Ruiyi Yan, Wenhui Tu, et al., Selective separation of methacrylic acid and acetic acid from aqueous solution using carboxyl-functionalized ionic liquids, ACS Sustainable Chem. Eng. (2017) http://pubs.acs.org/doi/abs/10.1021/acssuschemeng.7b03516

2145 Clara Sousa, M. Agostinha R Matos, Victor M.F. Morais, Experimental and Computational Thermochemical Study of Maleic Anhydride and Vinylene Carbonate, J. Phys. Chem. A (2017) http://pubs.acs.org/doi/10.1021/acs.jpca.7b07175

2146 G. Naaresh Reddy, Rakesh Parida, Santanab Giri, Functionalized Deltahedral Zintl Complex Ge9R3 (R = CF3, CN, NO2) : A New Class of Superhalogen, Chem. Commun. (2017) http://pubs.rsc.org/en/content/articlelanding/2017/cc/c7cc08120k

2147 Wiktor Zierkiewicz, Jindřich Fanfrlík, Mariusz Michalczyk, et al., S⋯N chalcogen bonded complexes of carbon disulfide with diazines. Theoretical study, 500, 37 (2018) https://www.sciencedirect.com/science/article/pii/S0301010417307838

2148 Tian Jian, Ling Fung Cheung, Joseph Czekner, et al., Nb2©Au6: a molecular wheel with a short Nb[triple bond, length as m-dash]Nb triple bond coordinated by an Au6 ring and reinforced by σ aromaticity, Chem. Sci., 8, 7528 (2017) http://pubs.rsc.org/en/Content/ArticleLanding/2017/SC/C7SC02881D

2149 Avat (Arman) Taherpour, Zahra Shahri, Omid Rezaei, et al., Adsorption, intercalation and sensing of helium on yttrium functionalized open edge boron nitride: A first principle DFT and TDDFT study, Chem. Phys. Lett., 691, 231 (2018) https://www.sciencedirect.com/science/article/pii/S0009261417310503

2150 Li Xinying, Theoretical investigation on the covalence in AgRnX and XAgRn (X = F – I), J. Mol. Model., 23, 350 (2017) https://link.springer.com/article/10.1007/s00894-017-3524-4

2151 Alberto Baggioli, Maurizio Sansotera, Walter Navarrini, Thermodynamics of aqueous perfluorooctanoic acid (PFOA) and 4,8-dioxa-3H-perfluorononanoic acid (DONA) from DFT calculations: Insights into degradation initiation, Chemosphere (2017) https://www.sciencedirect.com/science/article/pii/S0045653517318921

2152 Zhong-qing Xue, Jing He, Jun Zhang, et al., Theoretical investigation of the safety of nitroguanidine-based PBXs containing the nonpolar desensitizing agent polytetrafluoroethylene, J. Mol. Model., 23, 346 (2017) https://link.springer.com/article/10.1007/s00894-017-3519-1

2153 Bárbara Rodríguez, Diego Cortés-Arriagada, Elvia P. Sánchez-Rodríguez, et al., B(C6F5)3 Promotes the catalytic activation of [N,S]-ferrocenyl nickel complexes in ethylene oligomerization, Appl. Catal. A, 550, 228 (2018) https://www.sciencedirect.com/science/article/pii/S0926860X17305379

2154 Vytor Pinheiro Oliveira, Elfi Kraka, A Systematic Coupled Cluster Study of Noncovalent Interactions Involving Halogens, Chalcogens and Pnicogens, J. Phys. Chem. A (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b10196

2155 Mingwei Yang, Yuzhen Sun, Xiaobin Zhang, et al., Raman Spectra of Thiolated Arsenicals with Biological Importance, Talanta (2017) https://www.sciencedirect.com/science/article/pii/S0039914017311499

2156 52° Congreso Mexicano De Química Y 36° Congreso Nacional De Educación Química (2017), http://sqm.org.mx/PDF/2017/memorias2017/26Memorias_QTYC.pdf

2157 Madhu Deepan Kumar, Madhavan Jaccob, Quantum chemical analysis of electronic structure and bonding aspects of choline based ionic liquids, J. Mol. Liq. (2017) https://www.sciencedirect.com/science/article/pii/S016773221734597X

2158 Qiuling Zhu, Keke Wen, Songyan Feng, et al., Benzimidazobenzothiazole-based highly-efficient thermally activated delayed fluorescence emitters for organic light-emitting diodes: A quantum-chemical TD-DFT study, Spectrochim Acta A, 192, 297 (2018) https://www.sciencedirect.com/science/article/pii/S1386142517309435

2159 T. Karthick, Poonam Tandon, Karnica Srivastava, Swapnil Singh, Evaluation of non-covalent interactions of chlorambucil (monomer and dimer) and its interaction with biological targets: Vibrational frequency shift, electron density topological and automated docking analysis, Arbian J. Chem. (2017) https://www.sciencedirect.com/science/article/pii/S187853521730206X

2160 Ekaterina Bartashevich, Vladimir Tsirelson, A comparative view on the potential acting on an electron in a molecule and the electrostatic potential through the typical halogen bonds, J. Comput. Chem. (2017) http://onlinelibrary.wiley.com/doi/10.1002/jcc.25112/full

2161 Qing-Qing Pan, Shuang-Bao Li, Ying-Chen Duan, et al., Exploring what prompts ITIC to become a superior acceptor in organic solar cell by combining molecular dynamics simulation with quantum chemistry calculation, Phys. Chem. Chem. Phys. (2017) http://pubs.rsc.org/en/content/articlelanding/2017/cp/c7cp05938h

2162 Julian Cruz-Borbolla, Esteban Garcia-Ochoa, Jayanthi Narayanan, et al., Electrochemical and theoretical studies of the interactions of a pyridyl-based corrosion inhibitor with iron clusters (Fe15, Fe30, Fe45, and Fe60), J. Mol. Model., 23, 342 (2017) https://link.springer.com/article/10.1007/s00894-017-3510-x

2163 Ahmad Motahari, Alireza Fattahi, Theoretical aspects of the enhancement of metal binding affinity by intramolecular hydrogen bonding and modulating pKa values, New J. Chem. (2017) http://pubs.rsc.org/en/content/articlelanding/2017/nj/c7nj02693e

2164 Hongliang Wang, Chengbu Liu, Dongju Zhang, Mechanistic study on the Rh(III)-catalyzed synthesis of indolines via selective O-atom transfer of arylnitrones: Origins of the regioselectivity and the improved yield with pivalic acid additive, J. Organometal. Chem., 854, 15 (2018) https://www.sciencedirect.com/science/article/pii/S0022328X17306332

2165 Zhubin Hu, Zhenrong Sun, Haitao Sun, Design of zinc porphyrin-perylene diimide donor-bridge-acceptor chromophores for large second-order nonlinear optical response: A theoretical exploration, Int. J. Quant. Chem. (2017) http://onlinelibrary.wiley.com/doi/10.1002/qua.25536/full

2166 Mauro Fianchini, Synthesis meets theory: Past, present and future of rational chemistry, Phys. Sci. Rev., 20170134 (2017) https://www.degruyter.com/view/j/psr.ahead-of-print/psr-2017-0134/psr-2017-0134.xml

2167 Snehal V. Ingle, Kaustubh A. Joshi, Exploring Quantum Chemical Descriptors and Molecular Docking Approach for Designing Antagonist Search Model for the Glycine/NMDA Receptor Site, ChemistrySelect (2017) http://onlinelibrary.wiley.com/doi/10.1002/slct.201702291/full

2168 Wassila Yahia, Abdelmalek Khorief Nacereddine, Messaoud Liacha, Abdelhafid Djerourou, A quantum-chemical DFT study of the mechanism and regioselectivity of the 1,3-dipolar cycloaddition reaction of nitrile oxide with electron-rich ethylenes, Int. J. Quant. Chem. (2017) http://onlinelibrary.wiley.com/doi/10.1002/qua.25540/full

2169 Yang Wang, Donghui Wei, Mingsheng Tang, Computational Study on γ-C–H Functionalization of α,β-Unsaturated Ester Catalyzed by N-Heterocyclic Carbene: Mechanisms, Origin of Stereoselectivity, and Role of Catalyst, J. Org. Chem. (2017) http://pubs.acs.org/doi/abs/10.1021/acs.joc.7b01992

2170 Ping Wang, Yun Gao, Yang Zhao, et al., Unveiling Mechanism of a Quinine-Squaramide Catalyzed Enantioselective Aza-Friedel–Crafts Reaction between Cyclic Trifluoromethyl Ketimine and Naphthol: A DFT Study, J. Org. Chem. (2017) http://pubs.acs.org/doi/abs/10.1021/acs.joc.7b02168

2171 Paul Jerabek, Beatriz von der Esch, Hubert Schmidbaur, Peter Schwerdtfeger, Influence of Relativistic Effects on Bonding Modes in M(II) Dinuclear Complexes (M = Au, Ag, and Cu), Inorg. Chem. (2017) http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.7b02434

2172 Guoyu Yang, Kechen Wu, Absorption and Mid-IR SHG in Two-Dimensional Halogen and Hydrogen Saturated Silicene Series, J. Phys. Chem. C (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b08810

2173 Mingzhi Su, Ning Du, Hongshan Chen, Study on the Geometric and Electronic Structures of AlnSim (n = 3, 4, 5; m = 1, 2, 3, 4) Clusters, J. Clust. Sci. (2017) https://link.springer.com/article/10.1007/s10876-017-1305-y

2174 Zhuo Zhe Li, An Yong Li, B4Rgn2+ (Rg = He ∼ Rn, n = 1–4): In quest of the potential trapping ability of the aromatic math formula ring, Int. J. Quant. Chem. (2017) http://onlinelibrary.wiley.com/doi/10.1002/qua.25530/full

2175 Fei Qi, Light-driven molecular rotary motors, PhD Dissertations of Hong Kong Baptist University (2017) http://repository.hkbu.edu.hk/etd_oa/434

2176 Yonghong Zhao, Zhi Li, Jianjun Liu, et al., Application of terahertz spectroscopy and theoretical calculation in dimethylurea isomers investigation, Spectrochim. Acta A (2017) https://www.sciencedirect.com/science/article/pii/S1386142517309502

2177 Alberto Gutiérrez, Mert Atilhan, Santiago Aparicio, A nanoscopic approach on benzene-toluene-xylenes extraction by sulfolane, J. Mol. Liq. (2017) https://www.sciencedirect.com/science/article/pii/S0167732217334037

2178 Dana Nachtigallova, Robert Sedlak, Saltuk M. Eiyrilmez, Pavel Hobza, The Role of the σ-hole in Stability of Non-bonded Chalcogenide… Benzene Interactions: the Ground and Excited States, Phys. Chem. Chem. Phys. (2017) http://pubs.rsc.org/en/content/articlelanding/2017/cp/c7cp05537d

2179 J. Granifo, S. Suárez, F. Boubeta, R. Baggio, Crystallographic and computational study of a network composed of [ZnCl4]2− anions and triply protonated 4′-functionalized terpyridine cations, Acta Cryst., C73 (2017) http://journals.iucr.org/c/issues/2017/12/00/jx3001/index.html

2180 Shuang-fei Zhu, Shu-hai Zhang, Rui-jun Gou, et al., Theoretical investigation of the effects of the molar ratio and solvent on the formation of the pyrazole–nitroamine cocrystal explosive 3,4-dinitropyrazole (DNP)/2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20), J. Mol. Model., 23, 353 (2017) https://link.springer.com/article/10.1007/s00894-017-3516-4

2181 Bo Zhu, Gui-Fang Du, Hang Ren, et al., Synergistic Mechanistic Study of Nickel(0)/Lewis Acid Catalyzed Cyanoesterification: Effect of Lewis Acid, Organometallics (2017) http://pubs.acs.org/doi/abs/10.1021/acs.organomet.7b00573

2182 Hongjie Zhu, Zhengkui Li, Jianhua Yang, A novel composite hydrogel for adsorption and photocatalytic degradation of bisphenol A by visible light irradiation, Chem. Eng. J. (2017) https://www.sciencedirect.com/science/article/pii/S1385894717320703

2183 Tereza Padrtova, Pavlina Marvanova, Klara Odehnalova, Synthesis, Analysis, Cholinesterase-Inhibiting Activity and Molecular Modelling Studies of 3-(Dialkylamino)-2-hydroxypropyl 4-[(Alkoxy-carbonyl)amino]benzoates and Their Quaternary Ammonium Salts, Molecules, 22, 2048 (2017) http://www.mdpi.com/1420-3049/22/12/2048/htm

2184 Dejan Milenković, Edina H. Avdović, Dušan Dimić, et al., Reactivity of the coumarine derivative towards cartilage proteins: combined NBO, QTAIM, and molecular docking study, Monatshefte für Chemie - Chemical Monthly (2017) https://link.springer.com/article/10.1007/s00706-017-2051-4

2185 Kazimir A.R., Korotenko V.N., Egorova A.N., Tsirelson V.G., NONCOVALENT INTERACTIONS IN THE C5 CONFORMERS OF THE GLUTAMIC ACID DIAMIDE ACCORDING TO QUANTUM CHEMICAL ANALYSIS, УСПЕХИ В ХИМИИ И ХИМИЧЕСКОЙ ТЕХНОЛОГИИ, 31, 25 (2017) https://elibrary.ru/item.asp?id=30514719

2186 Korotenko V.N., Egorova A.N., Tsirelson V.G., THE INTERNAL PRESSURE IN THE ELECTRONIC CONTINUUM AS AN INDICATOR OF CHEMICAL BINDING IN ZWITTER-ION, CLUSTER AND CRYSTALLINE SERINE, УСПЕХИ В ХИМИИ И ХИМИЧЕСКОЙ ТЕХНОЛОГИИ, 31, 10 (2017) https://elibrary.ru/item.asp?id=30514713

2187 Zihan Guo, Zhubin Hu, Zhenrong Sun, Haitao Sun, Density Functional Theory Studies on Ionization Energies, Electron Affinities, and Polarization Energies of Organic Semiconductors, Acta Phys. -Chim. Sin., 33, 1171 (2017) http://www.whxb.pku.edu.cn/EN/abstract/abstract29827.shtml

2188 Sota Sato, Asami Yoshii, Satsuki Takahashi, Chiral intertwined spirals and magnetic transition dipole moments dictated by cylinder helicity, PNAS (2017) http://www.pnas.org/content/early/2017/11/21/1717524114.short

2189 Mehdi D. Esrafili, Soheila Asadollahi, Parisasadat Mousavian, Anionic tetrel bonds: An ab initio study, Chem. Phys. Lett., 691, 394 (2018) https://www.sciencedirect.com/science/article/pii/S0009261417310680

2190 Elena Yu. Tupikina, Alexandra A. Efimova, Gleb S. Denisov, Peter M. Tolstoy, The NMR Chemical Shift of a Helium Atom as a Probe for Electronic Structure of FH, F–, (FHF)– and FH2+, J. Phys. Chem. A (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b10189

2191 Mehdi Shakourian-Fard, Ahmad Bayat, Ganesh Kamath, Effect of mono-vacant defects on the opto-electronic properties of ionic liquid functionalized hexagonal boron-nitride nanosheets, J. Mol. Liq. (2017) https://www.sciencedirect.com/science/article/pii/S0167732217334682

2192 Lina Wu, Shaoyi Wu, Siying Zhong, et al., DFT calculations of the defect structures, electronic structures and EPR parameters for three Rh2+ centers in AgCl, Magn. Reson. Chem. (2017) http://onlinelibrary.wiley.com/doi/10.1002/mrc.4685/full

2193 Cristian J. Guerra, Adolfo E. Ensuncho, Juana R. Robles, COMPUTATIONAL STUDY OF THE INTERACTION N∙∙∙C ON MOLECULAR SYSTEMS (R)nN-CO2 (n=1,2,3), Quim. Nova, 40, 976 (2017) http://www.scielo.br/scielo.php?pid=S0100-40422017000900976&script=sci_arttext

2194 Sergio Manzetti, Bonding of Butylparaben, Bis(2-ethylhexyl)-phthalate, and Perfluorooctanesulfonic Acid to DNA: Comparison with Benzo[a]pyrene Shows Low Probability for Strong Noncovalent DNA Intercalation, Chem. Res. Toxicol. (2017) http://pubs.acs.org/doi/abs/10.1021/acs.chemrestox.7b00265

2195 Pinwen Huang, Congzhi Wang, Qunyan Wu, et al., Uncovering the impact of ‘capsule’ shaped amine-type ligands on Am(III)/Eu(III) separation, Phys. Chem. Chem. Phys. (2017) http://pubs.rsc.org/en/content/articlehtml/2017/cp/c7cp05381a

2196 Gang Han, Qi-fa Li, Rui-jun Gou, et al., Growth morphology of CL-20/HMX cocrystal explosive: insights from solvent behavior under different temperatures, J. Mol. Model., 23, 360 (2017) https://link.springer.com/article/10.1007/s00894-017-3525-3

2197 Hong-Qiang Wang, Li Wang, Jin-Ting Ye, et al., Planar Octagonal Tetranuclear Cobaltacarborane Macrocycle [(η5-C5Me5)Co(2,3-Et2C2B4H3-5-C≡C-7-C≡/C)]4 as 2D Nonlinear Optics: Ultra-High-Response and Multistate Controlled Cubic NLO Switch, J. Phys. Chem. C (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b10144

2198 Padam Singh, Shashi Kant Kumar, Vineet Kumar Maurya, et al., S-Enantiomer of the Antitubercular Compound S006-830 Complements Activity of Frontline TB Drugs and Targets Biogenesis of Mycobacterium tuberculosis Cell Envelope, ACS Omega (2017) http://pubs.acs.org/doi/full/10.1021/acsomega.7b01281

2199 Sudip Pan, Gourhari Jana, Estefanía Ravel, et al., Stable NCNgNSi (Ng = Kr, Xe, Rn) Compounds with Covalently Bound C-Ng-N Unit: Possible Isomerization of NCNSi through the Release of the Noble Gas Atom, Chem. Eur. J. (2017) http://onlinelibrary.wiley.com/doi/10.1002/chem.201705112/full

2200 Qingzhong Li, Yuanxin Wei, Steve Scheiner, Pi Tetrel Bond, and its Influence on Hydrogen Bond and Proton Transfer, ChemPhysChem (2017) http://onlinelibrary.wiley.com/doi/10.1002/cphc.201701136/full

2201 Iciar Uriarte, Patricia Écija, Rolando Lozada-Garcia, et al., Levoglucosan: Shape of a bridged monosaccharide, ChemPhysChem (2017) http://onlinelibrary.wiley.com/doi/10.1002/cphc.201701242/full

2202 Hui Zou, Yan Ma, Zhenzhen Xu, et al., Isolation of Strawberry Anthocyanins Using High-speed Counter-current Chromatography and the Copigmentation with Catechin or Epicatechin by High Pressure Processing, Food Chem. (2017) https://www.sciencedirect.com/science/article/pii/S0308814617319210

2203 Svatopluk Zeman, Ning Liu, Marcela Jungová, et al., Crystal lattice free volume in a study of initiation reactivity of nitramines: Impact sensitivity, Def. Technol. (2017) https://www.sciencedirect.com/science/article/pii/S2214914717302088

2204 Jiaojiao Hao, Yang Yang, Insight Into The New Excited-State Intramolecular Proton Transfer (ESIPT) Mechanism of N,N’-bis(salicylidene)-p-phenylenediamine (p-BSP), Chem. Phys. (2017) https://www.sciencedirect.com/science/article/pii/S0301010417306109

2205 R. Shanthi, R. Joel Karunakaran, Corrosion Behaviour of Some Phenyl Thiazole by Multiple Linear Regression Technique, Asian J. Chem., 29, 2299 (2017) http://www.asianjournalofchemistry.co.in/user/journal/viewarticle.aspx?ArticleID=29_10_39

2206 Anthony Nash, Thomas Collier, Helen L. Birch, Nora H. de Leeuw, ForceGen: atomic covalent bond value derivation for Gromacs, J. Mol. Model., 24, 5 (2018) https://link.springer.com/article/10.1007/s00894-017-3530-6

2207 Liudmyla K. Sviatenko, Leonid Gorb, Sergiy Okovytyy, Jerzy Leszczynski, Structure and redox properties of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) adsorbed on a silica surface. A DFT M05 computational study, Bulletin of Dnipropetrovsk University, 25, 1 (2017) http://chemistry.dnu.dp.ua/article/view/081701

2208 Christina Graham, Monica Moral, Luca Muccioli, et al., N-doped cycloparaphenylenes: Tuning electronic properties for applications in thermally activated delayed fluorescence, Int. J. Quantum Chem. (2017) http://onlinelibrary.wiley.com/doi/10.1002/qua.25562/full

2209 Safie Sarhadinia, Ali Ebrahimi, The effect of anion-π interactions on the properties of pyrazinamide and some related compounds, Comput. Theor. Chem. (2017) https://www.sciencedirect.com/science/article/pii/S2210271X17305042

2210 Dhanishta Poshetti, Sandeep Kumar Mishra, Nagarajarao Suryaprakash, The Intramolecular HB Interactions Evidenced in Dibenzoyl Oxalamide Derivatives : NMR, QTAIM, NCI Studies, J. Phys. Chem. A (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b10598

2211 A. M. Atria, J. Parada, Y. Moreno, et al., Synthesis, crystal structure and magnetic properties of di­aqua­bis­(2,6-di­amino-7H-purin-1-ium-κN9)bis­(4,4′-oxydibenzoato-κO)cobalt(II) dihydrate, Acta Cryst. C74 (2018) http://scripts.iucr.org/cgi-bin/paper?sk3675

2212 Haitao Zhang, Ryo Nakanishi, Keiichi Katoh, et al., Low coordinated mononuclear erbium(III) single-molecule magnets with C3v symmetry: a method for altering single-molecule magnet properties by incorporating hard and soft donors, Dalton Trans. (2018) http://pubs.rsc.org/en/content/articlehtml/2018/dt/c7dt04053a

2213 A. Hosseiniana, E. Vessallyb, M. Babazadeh, et al., On lithium doping in two stable nano-flakes of the B24: The double-ring versus the quasiplanar configuration, J. Mol. Graph. Model., 79, 213 (2018) https://www.sciencedirect.com/science/article/pii/S1093326317306411

2214 Ramesh Kheirabadi, Mohammad Izadyar, Mohammad Reza Housaindokht, Computational Kinetic Modeling of the Catalytic Cycle of Glutathione Peroxidase Nanomimic: Effect of Nucleophilicity of Thiols on the Catalytic Activity, J. Phys. Chem. A (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b09929

2215 Qungui Wang, Yuanzuo Li, Peng Song, et al., Non-Fullerene Acceptor‐Based Solar Cells: From Structural Design to Interface Charge Separation and Charge Transport, Polymers, 9, 692 (2017) http://www.mdpi.com/2073-4360/9/12/692

2216 Saied M. Soliman, Ayman El-Faham, Low temperature X-ray structure analyses combined with NBO studies of a new heteroleptic octa-coordinated Holmium(III) complex with N,N,N-tridentate hydrazono-phthalazine-type ligand, J. Mol. Struct. (2017) https://www.sciencedirect.com/science/article/pii/S0022286017316368

2217 Juan Carlos Támara Florez, Deposition of metallic copper through UV light irradiation, M. Sc. dissertation of Universität des Saarlandes (2017) https://publikationen.sulb.uni-saarland.de/handle/20.500.11880/26899

2218 Xiaojian Wu, Mijin Kim, Hyejin Kwon, YuHuang Wang, Photochemical Creation of Fluorescent Quantum Defects in Semiconducting Carbon Nanotube Hosts, Angew. Chem. Int. Ed. (2017) http://onlinelibrary.wiley.com/doi/10.1002/anie.201709626/full

2219 Chetan K. Modi, Ravi S. Vithalani, Dikin S. Patel, Zeolite-Y entrapped metallo-pyrazolone complexes as heterogeneous catalysts: Synthesis, catalytic aptitude and computational investigation, Micropor. Mesopor. Mater., 261, 275 (2018) https://www.sciencedirect.com/science/article/pii/S1387181117306984

2220 Alan Miralrio, Alvaro Muñoz-Castro, Robert Bruce King, Luis Enrique Sansores Cuevas, On the Intermediates for Larger Endohedral Metallofullerenes: Theoretical Characterization of M@C44 Species, J. Phys. Chem. C (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b07995

2221 Fani Karasmani, Athanasios Tsipis, Panagiotis Angaridis, et al., Experimental and spin-orbit coupled TDDFT predictions of photophysical properties of three-coordinate mononuclear and four-coordinate binuclear copper(I) complexes with thioamidines and bulky triarylphosphanes, Inorg. Chim. Acta, 471, 680 (2018) https://www.sciencedirect.com/science/article/pii/S0020169317316006

2222 Bin Jiang, Wenjun Tao, Haozhen Dou, A Novel Supported Liquid Membrane Based on Binary Metal Chloride Deep Eutectic Solvents for Ethylene/Ethane Separation, Ind. Eng. Chem. Res. (2017) http://pubs.acs.org/doi/abs/10.1021/acs.iecr.7b03843

2223 Jun Zhong, Zhengyang Gao, Yi Ding, et al, Heterogeneous reduction reaction of N2O by char based on Zigzag carbonaceous model, J. China Coal Soc., 42, 3028 (2017) http://www.mtxb.com.cn/CN/abstract/abstract13494.shtml

2224 Wei-Kang Hu, Si-Hua Li, Xiu-Fang Ma, et al., Blue-to-green electrophosphorescence from iridium(III) complexes with cyclometalated pyrimidine ligands, Dyes Pigments (2017) https://www.sciencedirect.com/science/article/pii/S0143720817322489

2225 Wei-Ming Sun, Di Wu, Jie Kang, et al., Decorating Zintl polyanions with alkali metal cations: A novel strategy to design superatom cations with low electron affinity, J. Alloy. Compd. (2017) https://www.sciencedirect.com/science/article/pii/S0925838817342585

2226 Sudip Pan, Manas Ghara, Susmita Kar, et al., Noble Gas Encapsulated B40 Cage, Phys. Chem. Chem. Phys. (2017) http://pubs.rsc.org/en/content/articlelanding/2017/cp/c7cp07890k#!divAbstract

2227 Shuang-fei Zhu, Shu-hai Zhang, Rui-jun Gou, Fu-de Ren, Theoretical and experimental investigation into a eutectic system of 3,4-dinitropyrazole and 1-methyl-3,4,5-trinitropyrazole, J. Mol. Model., 24, 9 (2017) https://link.springer.com/article/10.1007/s00894-017-3532-4

2228 Athanassios Constantinos Tsipis, Interaction of elemental mercury with a diverse series of π-organic substrates probed by computational methods: Is mercury fixation possible? ACS Earth Space Chem. (2017) http://pubs.acs.org/doi/abs/10.1021/acsearthspacechem.7b00122

2229 Eno Paenurk, Renana Gershoni-Poranne, Peter Chen, Trends in Metallophilic Bonding in Pd–Zn and Pd–Cu Complexes, Organometallics (2017) http://pubs.acs.org/doi/abs/10.1021/acs.organomet.7b00748

2230 Benson Joseph, Suman Gomosta, Subrat Kumar Barik, et al., Synthesis and characterization of diruthenaborane analogues of pentaborane(11) and hexaborane(10), J. Organomet. Chem. (2017) https://www.sciencedirect.com/science/article/pii/S0022328X17306964

2231 Arpita Varadwaj, Pradeep R. Varadwaj, Koichi Yamashita, Do surfaces of positive electrostatic potential on different halogen derivatives in molecules attract? like attracting like! J. Comput. Chem. (2017) http://onlinelibrary.wiley.com/doi/10.1002/jcc.25125/full

2232 Jorge Gutiérrez-Flores, Estrella Ramos, Carlos I. Mendoza, Enrique Hernández-Lemus, Electronic properties of DNA: description of weak interactions in TATA-box-like chains, Biophys. Chem. (2017) https://www.sciencedirect.com/science/article/pii/S0301462217303599

2233 Xuefeng Wang, Infrared spectra and theoretical calculations of BS2 and BS2-：Strong Pseudo Jahn-Teller effect, Chinese J. Chem. Phys. (2017) http://cjcp.ustc.edu.cn/hxwlxb_en/ch/reader/view_abstract.aspx?file_no=201711290000002&flag=2

2234 Tianyu Zhu, Piotr de Silva, Troy Van Voorhis, Self-Attractive Hartree Decomposition: Partitioning Electron Density into Smooth Localized Fragments, J. Chem. Theory Comput. (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b00931

2235 Shubin Liu, Lianghong Liu, Donghai Yu, Chunying Rong, Tian Lu, Steric charge, Phys. Chem. Chem. Phys. (2017) http://pubs.rsc.org/en/content/articlelanding/2017/cp/c7cp07678a/unauth#!divAbstract

2236 Prakash L. Verma, Shridhar P. Gejji, Electronic structure, spectral characteristics and physicochemical properties of linear, branched and cyclic alkyl group substituted 1-alkyl-3-butylimidazolium cation based ionic liquids, J. Mol. Liq. (2017) https://www.sciencedirect.com/science/article/pii/S0167732217334529

2237 Xinying Li, Xue Cao, On the covalence in H2-AuX (X = F–I), Int. J. Hydrogen. Energ. (2017) https://www.sciencedirect.com/science/article/pii/S0360319917345688

2238 Hong Li, Peng Zhou, Ji Zhang, et al., A theoretical guide for screening ionic liquid extractants applied in the separation of a binary alcohol-ester azeotrope through a DFT method, J. Mol. Liq. (2017) https://www.sciencedirect.com/science/article/pii/S0167732217346172

2239 Yin-Xiang Li, Sha-Sha Wang, Yang Yu, et al., SMART Design of a Bulk-Capped Supramolecular Segment for the Assembly into Organic Interdigital Lipid Bilayer-Like (ILB) Nanosheets, Small (2017) http://onlinelibrary.wiley.com/doi/10.1002/smll.201703151/full

2240 Bing Xu, Li Li, Peipei Shi, et al., Matrix Infrared Spectra and Structures of HM−SiH3 (M = Ge, Sn, Pb, Sb, Bi, Te Atoms), J. Phys. Chem. A (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b09635

2241 Cheng-Gang Li, Jie Zhang, Wu-Qin Zhang, et al., First-principle study of structural, electronic and magnetic properties of (FeC)n (n = 1–8) and (FeC)8TM (TM = V, Cr, Mn and Co) clusters, Sci. Rep., 7 (2017) https://www.nature.com/articles/s41598-017-17834-9

2242 Rafael Ramis, Joaquin Ortega-Castro, Bartolomé Vilanova, et al., A Systematic DFT Study of Some Plausible Zn(II) and Al(III) Interaction Sites in N-Terminally Acetylated α-Synuclein, J. Phys. Chem. A (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b10744

2243 Jianjun Liang, Ping Li, Xiaolan Zhao, et al., Distinct interface behaviors of Ni(II) on graphene oxide and oxidized carbon nanotubes triggered by their different topological aggregations, Nanoscale (2017) http://pubs.rsc.org/en/content/articlelanding/2017/nr/c7nr07966d

2244 Andrew Harned, Nonnitrogenous Organocatalysis, CRC Press (2017) https://www.crcpress.com/Nonnitrogenous-Organocatalysis/Harned/p/book/9781498715034

2245 Ji Zhang, Han-Cheng Zhu, Rong-Lin Zhong, et al., Promising heterocyclic anchoring groups with superior adsorption stability and improved IPCE for high-efficiency noncarboxyl dye sensitized solar cells: A theoretical study, Org. Electro. (2017) https://www.sciencedirect.com/science/article/pii/S1566119917306195

2246 Firdaus Parveen, Tanmoy Patra, Sreedevi Upadhyayula, A structure-activity relationship study using DFT analysis of Bronsted-Lewis acidic ionic liquids and synergistic effect of dual acidity in one-pot conversion of glucose to value added chemicals, New J. Chem. (2017) http://pubs.rsc.org/en/content/articlehtml/2017/nj/c7nj02364b

2247 Felipe Lange Coelho, Cláudia de Ávila Braga, Gabriel Modernell Zanotto, Eduarda Sangiogo Gil, Low pH optical sensor based on benzothiazole azo dyes, Sensor. Actuat. B (2017) https://www.sciencedirect.com/science/article/pii/S0925400517324292

2248 Weijun Shou, Fuxing Kang, Jiahao Lu, Nature and Value of Freely Dissolved EPS Ecosystem Services: Insight into Molecular Coupling Mechanisms for Regulating Metal Toxicity, Environ. Sci. Technol. (2017) http://pubs.acs.org/doi/abs/10.1021/acs.est.7b04834

2249 Mert Atilhan, Santiago Aparicio, Theoretical Study of Low Viscous Ionic Liquids at Graphene Interface, J. Phys. Chem. C (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b10434

2250 Matthew Holcomb, Ramkrishna Adhikary, Jörg Zimmermann, Floyd E. Romesberg, Topological Evidence of Previously Overlooked Ni+1–H···Ni H-Bonds and Their Contribution to Protein Structure and Stability, J. Phys. Chem. A (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b11013

2251 Samaneh Sabaqian, Firouzeh Nemati, Hossein Taherpour Nahzomi, Majid M. Heravi, Silver(I) dithiocarbamate on modified magnetic cellulose: synthesis, density functional theory study and application, Carbohyd. Polym. (2017) https://www.sciencedirect.com/science/article/pii/S0144861717314510

2252 Leopoldo Mejía, Franklin Ferraro, Edison Osorio, Cacier Z. Hadad, Activation and diffusion of ammonia borane hydrogen on gold tetramers, Int. J. Quant. CHem. (2017) http://onlinelibrary.wiley.com/doi/10.1002/qua.25567/full

2253 Javier E. Ortiz, Adriana Garro, Natalia B. Pigni, et al., Cholinesterase-inhibitory effect and in silico analysis of alkaloids from bulbs of Hieronymiella species, Phytomedicine (2017) https://www.sciencedirect.com/science/article/pii/S0944711317301940

2254 Dipali N. Lande, Shridhar P. Gejji, Molecular Recognition, Conformational Behavior and Spectral Characteristics of Oxatub[4]arene Macrocycle, J. Phys. Chem. A (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b12472

2255 Jianqin Hu, Litao Chen, Meiqin Shi, Cheng Zhang, A quantum chemistry study for 1-ethyl-3-Methylimidazolium ion liquids with aprotic heterocyclic anions applied to carbon dioxide absorption, Fluid Phase Equil. (2017) http://www.sciencedirect.com/science/article/pii/S0378381217305009

2256 Juanshan Du, Wanqian Guo, Huazhe Wang, et al., Hydroxyl radical dominated degradation of aquatic sulfamethoxazole by Fe0/bisulfite/O2: Kinetics, mechanisms, and pathways, Water Res. (2017) https://www.sciencedirect.com/science/article/pii/S0043135417310412

2257 María F. Espada, Ana C. Esqueda, Jesús Campos, et al., Cationic (η5-C5Me4R)RhIII Complexes with Metalated Aryl Phosphines Featuring η4-Phosphorus plus Pseudo-Allylic Coordination, Organometallics (2017) http://pubs.acs.org/doi/abs/10.1021/acs.organomet.7b00688

2258 Raja Sen, Samarendra P. Singh, Priya Johari, Strategical Designing of Donor-Acceptor-Donor Based Organic Molecules for Tuning Their Linear Optical Properties, J. Phys. Chem. A (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b07381

2259 Vytor Oliveira, Quantum Chemical Studies of Noncovalent Interactions and Multicenter Bonds Utilizing Local Vibrational Modes, Dissertation of Southern Methodist University (2017) http://scholar.smu.edu/hum_sci_chemistry_etds/1/

2260 Chaozheng Li, Donglin Li, Yating Shi, Yufang Liu, Excited-state intramolecular proton transfer in non-fused five- and fused six-membered ring pyrrole-pyridine hydrogen bond systems, Org. Elect. (2018) https://www.sciencedirect.com/science/article/pii/S1566119917306481

2261 Eliana Maira A. Valle, Vinicius Gonçalves Maltarollo, Michell O. Almeida, et al., Time dependent-density functional theory (TD-DFT) and experimental studies of UV–Visible spectra and cyclic voltammetry for Cu(II) complex with Et2DTC, J. Mol. Struct. (2018) https://www.sciencedirect.com/science/article/pii/S0022286017317179

2262 Cong Xi, Le Yang, Chang Liu, et al., Lanthanide metals in the boron cages: Computational prediction of M@Bn (M = Eu, Gd; n = 38, 40), Int. J. Quant. Chem. (2018) http://onlinelibrary.wiley.com/doi/10.1002/qua.25576/full

2263 Pen-Ji Yan, Xiao-Qiang Yao, Hua Xie, et al., Crystal structure, magnetism, and luminescent properties of two isostructural pcu MOFs based on a triangular ligand, J. Mol. Struct. (2017) https://www.sciencedirect.com/science/article/pii/S0022286017317167

2264 Yang Luo, Hong Ma, Yuxia Sun, et al., Understanding and Measurement for the Binding Energy of Hydrogen Bonds of Biomass-Derived Hydroxyl Compounds, J. Phys. Chem. A (2018) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b10637

2265 Dušan Ž. Veljković, Strong Csingle bondH/O interactions between polycyclic aromatic hydrocarbons and water: Influence of aromatic system size, J. Mol. Graph. Model. (2018) https://www.sciencedirect.com/science/article/pii/S1093326317307738

2266 A. HosseinianP. Delir Kheirollahi Nezhad, E. Vessally, The influence of the double-ring nanotubules diameter of Bn (n = 14, 20, 24 and 32) on the electronic and structural properties due to lithium atom doping: quantum chemistry approach, Theoret. Chem. Acc., 137, 11 (2018) https://link.springer.com/article/10.1007/s00214-017-2184-x

2267 Beibei An, Keke Wen, Songyan Feng, et al., Theoretical insights into the 1D-charge transport properties in a series of hexaazatrinaphthylene-based discotic molecules, J. Comput. Chem. (2018) http://onlinelibrary.wiley.com/doi/10.1002/jcc.25152/full

2268 Gang Han, Ruijun Gou, Shuhai Zhang, et al., Theoretical Investigation into the Effects of External Electric Fields upon the Sensitivity of HMX/MDNI Complex, Chinese J. Energ. Mater. (2018) http://www.energetic-materials.org.cn/publish_article/2017/11/2017152.htm

2269 N.K. Karthick, G. Arivazhagan, Molecular interactions in the complexes of toluene with butyronitrile: A DFT approach, J. Mol. Struct. (2018) https://www.sciencedirect.com/science/article/pii/S002228601731712X

2270 Lilia Cabral, Elisa Brás, Marta Henriques, et al., Synthesis, Structure and Cytotoxicity of a Novel Sulphanyl-Bridged Thiadiazolyl-Saccharinate Conjugate. The Relevance of S…N Interaction, Chem. Eur. J. (2018) http://onlinelibrary.wiley.com/doi/10.1002/chem.201705319/full

2271 Miao Xie, Fuquan Bai, Jinjian Wang, et al., Theoretical investigations on the unsymmetrical effect of β-link Zn-porphyrin Sensitizers on the performance for Dye-Sensitized Solar Cells, Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlelanding/2018/cp/c7cp07115a

2272 Mehdi D. Esrafili, Leila Dinparast, The selective adsorption of formaldehyde and methanol over Al- or Si-decorated graphene oxide: A DFT study, J. Mol. Graph. Model., 80, 25 (2018) https://www.sciencedirect.com/science/article/pii/S1093326317307969

2273 Hossein Sabet-Sarvestani, Mohammad Izadyar, Hossein Eshghi, Nazanin Noroozi-Shad, Understanding the thermodynamic and kinetic performances of the substituted phosphorus ylides as a new class of compounds in carbon dioxide activation, Energy, 145, 329 (2018) https://www.sciencedirect.com/science/article/pii/S0360544217321928

2274 Qingqing Mei, Huizhen Liu, Youdi Yang, Base-Free Aerobic Oxidation of Alcohols over Copper-Based Complex under ambient condition, ACS Sustainable Chem. Eng. (2018) http://pubs.acs.org/doi/abs/10.1021/acssuschemeng.7b03820

2275 Fan Yang, qian xue dong, Minjun Feng, et al., Central-metal effect on intramolecular vibrational energy transfer of M(CO)5Br (M = Mn, Re) probed by two-dimensional infrared spectroscopy, Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlelanding/2018/cp/c7cp05117d

2276 Li Fei Ji, Jian-Xun Fan, Shou-Feng Zhang, Ai-min Ren, Theoretical Study on the Charge Transport in Single Crystals of TCNQ, F2-TCNQ and F4-TCNQ, Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlelanding/2018/cp/c7cp07189b

2277 Huanhuan Li, Ye Tao, Runfeng Chen, et al., Cost-effective synthesis of carbazole/triphenylsilyl host materials with multiple σ-π conjugation for blue phosphorescent organic light-emitting diodes, Dyes Pig. (2018) https://www.sciencedirect.com/science/article/pii/S0143720817320855

2278 Xiaodong Li, Meimei An, Corrosion Inhibition of Bronze Cultural Relics by 2-aminino-5-mercapto- 1,3,4-thiadizole:a Density Functional Theoretical Analysis, Materials Review, 31, 163 (2017) http://www.mat-rev.com/cldb/ch/reader/view_abstract.aspx?file_no=20172232&flag=1

2279 Svatopluk Zeman, Ning Liu, Marcela Jungová, et al., Crystal lattice free volume in a study of initiation reactivity of nitramines: Friction sensitivity, Defence Technol. (2018) https://www.sciencedirect.com/science/article/pii/S221491471730209X

2280 R. SHANTHI, R. JOEL KARUNAKARAN, A theoretical investigation of corrosion of mild steel in acidic medium by triazole based Schiffs base as inhibitor, Indian J. Sci. Res., 8, 53 (2017) https://www.ijsr.in/upload/1483193290CHAPTER%2010.pdf

2281 Athanasios G. Arvanitidis, Kie Zen Lim, Remco W. A. Havenith, Arnout Ceulemans, Valence bonds in elongated boron clusters, Int. J. Quant. Chem. (2018) http://onlinelibrary.wiley.com/doi/10.1002/qua.25575/full

2282 Wenbo Dong, Xin Yang, Jianbo Cheng, Comparison for σ-hole and π-hole tetrel-bonded complexes involving F2Cdouble bond; length as m-dashCFTF3 (Tdouble bond; length as m-dashC, Si, and Ge): Substitution, hybridization, and solvation effects, J. Fluorine Chem. (2018) https://www.sciencedirect.com/science/article/pii/S0022113917305225

2283 Jing Zou, Shengli Wu, Yi Liu, et al., An ultra-sensitive electrochemical sensor based on 2D g-C3N4/CuO nanocomposites for dopamine detection, Carbon (2018) http://www.sciencedirect.com/science/article/pii/S0008622318300083

2284 Qing Zhao, Heather J. Kulik, Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U, J. Chem. Theory Comput. (2018) http://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b01061

2285 Sheng-Jie Lu, Xi-ling Xu, Guo-Jin Cao, et al., Structural Evolution of B2Sinˉ/0 (n = 3−12) Clusters: Size-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations, J. Phys. Chem. C (2018) http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b10906

2286 Margarita Bulatova, Anna A. Melekhova, Alexander S. Novikov, Redox reactive (RNC)CuII species stabilized in the solid state via halogen bond with I2, Zeitschrift für Kristallographie - Crystalline Materials (2018) https://www.degruyter.com/view/j/zkri.ahead-of-print/zkri-2017-2107/zkri-2017-2107.xml

2287 G. Subhapriya, S. Kalyanaraman, M. Jeyachandran, V. Ragavendran, V. Krishnakumar, Experimental and theoretical studies on the structural, spectroscopic and hydrogen bonding on 4-nitro-n-(2,4-dinitrophenyl) benzenamine, J. Mol. Struct. (2018) https://www.sciencedirect.com/science/article/pii/S0022286018300322

2288 Jin-Chang Guo, Lin-Yan Feng, Xiao-Ying Zhang, Planar tetracoordinate carbon CNi4H4 cluster and its nanoribbon complexes [(CNi4H2)n(C4H6)n+1] (n = 1–4) stabilized using aromatic butadiene ligands, Comput. Theoret. Chem., 1125, 95 (2018) https://www.sciencedirect.com/science/article/pii/S2210271X18300173

2289 Qiyang Wu, He Su, Hongyan Wang, Hui Wang, Ab initio calculations, structure, NBO and NCI analyses of X-H...π interactions, Chem. Phys. Lett. (2018) https://www.sciencedirect.com/science/article/pii/S0009261418300150

2290 Renato P. Orenha, Ricardo Vessecchi, Sérgio E. Galembeck, The influence of the negative hyperconjugation is relevant for the analysis of the π-π* conjugation with the mono-substitution and di-substitution of H2C= by O= and/or HN= in trans-buta-1,3-diene? Struct. Chem. (2018) https://link.springer.com/article/10.1007/s11224-017-1070-4

2291 Mahendra Patil, Stereocontrol Through Synergistic Catalysis in the Enantioselective α-Alkenylation of Aldehyde: A Computational Study, J. Org. Chem. (2018) http://pubs.acs.org/doi/abs/10.1021/acs.joc.7b02822

2292 Chongchong Wu, Alex De Visscher, Ian Donald Gates, Interactions of Biodegradable Ionic Liquids with a Model Naphthenic Acid, Sci. Rep., 8, 176 (2018) https://www.nature.com/articles/s41598-017-18587-1

2293 Jianzhong Fan, Yuchen Zhang, Yong Zhou, et al., Excited State Properties of a Thermally Activated Delayed Fluorescence Molecule in Solid Phase Studied by Quantum Mechanics/Molecular Mechanics Method, J. Phys. Chem. C (2018) http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b10238

2294 Maria Nicolaou, Michael Papanikolaou, Athanassios Tsipis, et al., Design and Assembly of Covalently Functionalized Polyoxofluorovanadate Molecular Hybrids, Chem. Eur. J. (2018) http://onlinelibrary.wiley.com/doi/10.1002/chem.201705730/full

2295 Cheng Shen, Pengcheng Wang, Ming Lu, Theoretical study on benzoheterocycle based energetic materials, effect of heterocyclic-fused, conjugation, hydrogen bond, and substitutional group on the detonation performance, J. Mol. Model., 24, 40 (2018) https://link.springer.com/article/10.1007/s00894-017-3574-7

2296 Wiktor Zierkiewicz, Mariusz Michalczyk, Steve Scheiner, Aerogen Bonds Formed between AeOF2 (Ae = Kr, Xe) and Diazines: Comparisons between σ-Hole and π-Hole Complexes, Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlehtml/2018/cp/c7cp08048d

2297 Mo Xie, Wei Lu, Attraction or repulsion? Theoretical assessment of bulky alkyl groups by employing dispersion-corrected DFT, RSC Adv., 8, 2240 (2018) http://pubs.rsc.org/en/content/articlehtml/2018/ra/c7ra11547d

2298 Jasmeet Kaur, Lita Katopo, Andrew Hung, Combined spectroscopic, molecular docking and quantum mechanics study of β-casein and p-coumaric acid interactions following thermal treatment, Food Chem. (2018) https://www.sciencedirect.com/science/article/pii/S0308814618301006

2299 Paul L. A. Popelier, A fully analytical integration of properties over the 3D volume of the β sphere in topological atoms, J. Comput. Chem. (2018) http://onlinelibrary.wiley.com/doi/10.1002/jcc.25158/full

2300 Chandrabhan Verma, Lukman O. Olasunkanmi, Eno E. Ebenso, M.A. Quraishi, Adsorption characteristics of green 5-arylaminomethylene pyrimidine-2,4,6-triones on mild steel surface in acidic medium: Experimental and computational approach, Results Phys. (2018) https://www.sciencedirect.com/science/article/pii/S2211379717321885

2301 Zheng Zhou, Sarah Spisak, Qi Xu, et al., Fusing Planar Group to a pi-Bowl: Electronic and Molecular Structure, Aromaticity and Solid State Packing of Naphthocorannulene and its Anions, Chem. Eur. J (2018) http://onlinelibrary.wiley.com/doi/10.1002/chem.201705814/full

2302 Zhenzhen Huo, Benxian Shen, Hui Sun, et al., Compositional design of UDS and its application on removal of CS2 from viscose fiber waste gas, Chinese Ind. Eng. Prog., 37, 292 (2018) http://www.hgjz.com.cn/CN/abstract/abstract19236.shtml

2303 Jinfeng Zhao, Hao Dong, Yujun Zheng, Theoretical Insights Into the Excited State Double Proton Transfer Mechanism of Deep Red Pigment Alkannin, J. Phys. Chem. A (2017) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b10492

2304 Guangfei Yu, Lai Lyu, Fagen Zhan, et al., Theoretical and experimental evidence for rGO-4-PP Nc as a metal-free Fenton-like catalyst by tuning the electron distribution, RSC Adv., 8, 3312 (2018) http://pubs.rsc.org/en/content/articlehtml/2018/ra/c7ra12573a

2305 Meiheng Lu, Panwang Zhou, Yinhua Ma, et al., Reconsideration of the Detection and Fluorescence Mechanism for a Pyrene Based Chemosensor for TNT, J. Phys. Chem. A (2018) http://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b11739

2306 Qinglai Yang, Zhubin Hu, Shoujun Zhu, et al., Donor Engineering for NIR-II Molecular Fluorophores with Enhanced Fluorescent Performance, J. Am. Chem. Soc. (2018) http://pubs.acs.org/doi/abs/10.1021/jacs.7b10334

2307 Monojit Ghosal Chowdhury, Subrat Kumar Barik, Koushik Saha, et al., Electron Precise Group 5 Dimetallaheteroboranes [{CpV(μ-EPh)}2{μ-η2:η2-BH3E}] and [{CpNb(μ-EPh)}2{μ-η2:η2-B2H4E}] (E = S or Se), Inorg. Chem. (2018) http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.7b02305

2308 Jules Tshishimbi Muya, Hoeil Chung, Sang Uck Lee, Theoretical investigation on the ground state properties of the hexaamminecobalt(III) and nitro–nitrito linkage isomerism in pentaamminecobalt(III) in vacuo, RSC Adv., 8, 3328 (2018) http://pubs.rsc.org/en/content/articlehtml/2018/ra/c7ra11603a

2309 Shou-Kui Miao, Shuai Jiang, Xiu-Qiu Peng, et al., Hydration of the methanesulfonate–ammonia/amine complex and its atmospheric implications, RSC Adv., 8, 325 (2018) http://pubs.rsc.org/-/content/articlehtml/2018/ra/c7ra12064h

2310 Ting Ou, Yuan Feng, Wen-Juan Tian, et al., A Photoelectron Spectroscopy and Quantum Chemical Study on Ternary Al-B-O Clusters: AlnBO2- and AlnBO2 (n = 2, 3), Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlehtml/2018/cp/c7cp08512e

2311 Sehan Lee, Mace G. Barron, 3D-QSAR study of steroidal and azaheterocyclic human aromatase inhibitors using quantitative profile of protein–ligand interactions, J. Cheminform., 10, 2 (2018) https://link.springer.com/article/10.1186/s13321-017-0253-8

2312 Yanliang Zhao, Meishan Wang, Panwang Zhou, et al., The effect of benzo-annelation on intermolecular hydrogen bond and proton transfer of 2-methyl-3-hydroxy-4(1H)-quinolone in methanol: A TD-DFT study, J. Phys. Org. Chem. (2018) http://onlinelibrary.wiley.com/doi/10.1002/poc.3803/full

2313 Chao Wang, Chao Deng, Dan Wang, Qisheng Zhang, Prediction of Intramolecular Charge-Transfer Excitation for Thermally Activated Delayed Fluorescence Molecules From a Descriptor-Tuned Density Functional, J. Phys. Chem. C (2018) http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b10560

2314 Agnes Lincy Arokiyanathan, Senthilkumar Lakshmipathi, Theoretical Study on the Interaction of CO2 and H2O molecules with Metal doped-Fluorinated Phthalocyanines, New J. Chem. (2018) http://pubs.rsc.org/en/content/articlelanding/2018/nj/c7nj03662k

2315 Zhuoran Kuang, Guiying He, Hongwei Song, et al., Conformational Relaxation and Thermally Activated Delayed Fluorescence in Anthraquinone-Based Intramolecular Charge-Transfer Compound, J. Phys. Chem. C (2018) http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b11411

2316 M. Dennehy, P. Amo-Ochoa, E. Freire, S. Suárez, et al., Structure and electrical properties of a one-dimensional polymeric silver thiosaccharinate complex with argentophilic interactions, Acta Crystallogr. C (2018) https://scripts.iucr.org/cgi-bin/paper?yp3149

2317 Nabi Javadi, Morteza Vatanparast, Potential application of doped hexa-peri-hexabenzocoronene as NH3 gas sensor: a computational investigation, Struct. Chem. (2018) https://link.springer.com/article/10.1007/s11224-018-1076-6

2318 Sergey A Adonin, Igor D. Gorokh, Alexander S. Novikov, et al., Bromine-rich complexes of bismuth: experimental and theoretical studies, Dalton Trans. (2018) http://pubs.rsc.org/en/content/articlelanding/2018/dt/c7dt04779g

2319 Заречная О.М., Гребенюк С.А., Хилько С.Л., Михайлов В.А, КВАНТОВО-ХИМИЧЕСКОЕ МОДЕЛИРОВАНИЕ И1Н ЯМР ИССЛЕДОВАНИЕ СТРУКТУРЫ ДИКАТИОННОГО ОКСИМА, УДК 544.18+544.72:541.183, http://yalchikconference.ru/media/users/yalchikconference-gmail-com/Articles2017/yalchik_article_2017_15.pdf

2320 Narendra Nath Ghosh, Md. Habib, Anup Pramanik, et al., Tuning the BODIPY Core for its Potential Use in DSSC: A Quantum Chemical Approach, Bulletin of Materials Science, http://www.ias.ac.in/public/Volumes/boms/forthcoming/BOMS-D-17-00662.pdf

2321 Jiguang Du, Xiyuan Sun, Li Zhang, et al., Hydrogen storage of Li4&B36 cluster, Sci. Rep., 8 (2018) https://www.nature.com/articles/s41598-018-20452-8

2322 Mehdi D. Esrafili, Hadi Abdollahpour, Nasibeh Saeidi, Metal-Free Reduction of NO over a Fullerene-like Boron Nitride Nanocluster: A Mechanistic Study by DFT Calculations, ChemistrySelect (2018) http://onlinelibrary.wiley.com/doi/10.1002/slct.201702812/full

2323 Xinghui Jin, Ling Wang, Ying Tan, et al., Molecule and Synthesis Design of a Family of High Energy Density Materials Based on “565” Chemical Structure, ChemistrySelect (2018) http://onlinelibrary.wiley.com/doi/10.1002/slct.201703067/full

2324 Belén Alvarez, M. Angeles Alvarez, M. Esther García, et al., Phosphinidene-Bridged MoMn Derivatives of the Thiophosphinidene Complex [Mo2Cp2(μ-κ2:κ1,η6-SPMes*)(CO)2] (Mes* = 2,4,6-C6H2tBu3), Inorg. Chem. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.7b02808

2325 Alberto Gutiérrez, Mert Atilhan, Santiago Aparicio, Molecular Modeling Analysis of CO2 Absorption by Glymes, J. Phys. Chem. B (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.7b10276

2326 Sadegh Kaviani, Mohammad Izadyar, Mohammad Reza Housaindokht, DFT investigation on the selective complexation of Fe3+ and Al3+ with hydroxypyridinones used for treatment of the aluminium and iron overload diseases, J. Mol. Graph. Model. (2018) https://www.sciencedirect.com/science/article/pii/S1093326317307891

2327 Boning Wu, Kosuke Kuroda, Kenji Takahashi, Edward W. Castner Jr., Structural analysis of zwitterionic liquids vs. homologous ionic liquids, J. Chem. Phys., 148, 193807 (2018) http://aip.scitation.org/doi/abs/10.1063/1.5010983

2328 Xin Zhang, Shi-Wei Cao, Zhan Li, et al., Collisions of Noble Gas Atoms with Graphene and Graphene Nanodome, Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlelanding/2018/cp/c7cp07548k

2329 Zeyu Liu, Shugui Hua, Xiufen Yan, Linear and Nonlinear Optical Properties of Triphenylamine-Indandione Chromophores: Theoretical Study of the Structure-Function Relationship under the Combined Action of Substituent and Symmetry Change, J. Phys. Chem. A (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b09186

2330 Paolo Sebastianelli, Rodolfo G. Pereyra, Pablo M. Cometto, Systematic Characterization of Gas Phase Binary Pre-Nucleation Complexes Containing H2SO4 + X, [ X = NH3, (CH3)NH2, (CH3)2NH, (CH3)3N, H2O, (CH3)OH, (CH3)2O, HF, CH3F, PH3, (CH3)PH2,(CH3)2PH, (CH3)3P, H2S, (CH3)SH, (CH3)2S, HCl,(CH3)Cl)] - A Computational Study, J. Phys. Chem. A (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b10205

2331 Wenxia Niu, Feng Xie, Peng Li, et al., Can water continuously oxidize the PuO molecule? Mechanisms, topological analysis and rate constant calculations, RSC Adv., 8, 4295 (2018) http://pubs.rsc.org/en/content/articlehtml/2018/ra/c7ra12812f

2332 Xi-ling Xu, Jin-yun Yuan, Bin Yang, et al., Structural and Electronic Properties of ConC3−/0 and ConC4−/0 (n=1−4) Clusters: Mass-Selected Anion Photoelectron Spectroscopy and Density Functional Theory Calculations, Chinese J. Chem. Phys., 30, 717 (2017) http://cps.scitation.org/doi/10.1063/1674-0068/30/cjcp1710197

2333 Hui Wang, Ju Liu, Weizhou Wang, Intermolecular and very strong intramolecular C–Se⋯O/N chalcogen bonds in nitrophenyl selenocyanate crystals, Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlehtml/2018/cp/c7cp08215k

2334 Liyun Zhang, Shihong Zhang, Yi He, et al., Histidine and histidine dimer as green inhibitors for carbon steel in 3wt% sodium chloride solution; Electrochemical, XPS and Quantum chemical calculation studies, Int. J. Electrochem. Sci., 13, 2136 (2018) http://www.electrochemsci.org/papers/vol13/130202136.pdf

2335 Xiaolong Li, Yang Zheng, Qian Gou, et al., Microwave spectroscopy of 2-(trifluoromethyl)pyridine⋯water complex: Molecular structure and hydrogen bond, J. Chem. Phys., 148, 044306 (2018) http://aip.scitation.org/doi/abs/10.1063/1.5018164

2336 Wenshuai Dai, Sheng Liu, Zhe Zhang, et al., Conformational Preferences and Isomerization upon Excitation/Ionization of 2-Methoxypyridine and 2-N-methylaminopyridine, Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlehtml/2018/cp/c7cp07854d

2337 Basant Kumar Mehta, Shiv Shankar Singh, Swati Chaturvedi, et al., Rational Coformer Selection and the Development of New Crystalline Multicomponent Forms of Resveratrol with Enhanced Water Solubility, Cryst. Growth Des. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.7b01537

2338 Jinting Ye, Li Wang, Hongqiang Wang, et al., DFT/TDDFT, NPA, and AIM-based study of the molecular switching properties of photocyclization and metallochromism of the DAE complexes, Theoret. Chem. Acc., 137, 22 (2018) https://link.springer.com/article/10.1007/s00214-018-2204-5

2339 Saadullah G. Aziz, Osman I. Osman, Shaaban A. Elroby, et al., Proton-coupled electron transfer in dye-sensitized solar cells: a theoretical perspective, Struct. Chem. (2018) https://link.springer.com/article/10.1007/s11224-018-1080-x

2340 Kilian R. A. Schneider, Philipp Traber, Christian Reichardt, et al., Unusually Short-Lived Solvent-Dependent Excited State in a Half-Sandwich Ru(II) Complex Induced by Low-Lying 3MC States, J. Phys. Chem. A (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b11470

2341 Qungui Wang, Peng Song, Fengcai Ma, et al., A rigid planar low band gap polymer PTTDPP-DT-DTT for heterojunction solar cell: a study of density functional theory, Theoret. Chem. Acc., 137, 20 (2018) https://link.springer.com/article/10.1007/s00214-018-2195-2

2342 Xin Zhang, Shiwei Cao, Ning Zhang, et al., 3-Dimensional nanopores on monolayer graphene for hydrogen storage, Mater. Chem. Phys. (2018) https://www.sciencedirect.com/science/article/pii/S0254058417310386

2343 Ibon Alkorta, M. Merced Montero-Campillo, José Elguero, Remote modulation of singlet-triplet gaps in carbenes, Chem. Phys. Lett. (2018) https://www.sciencedirect.com/science/article/pii/S0009261418300472

2344 Jie Zhao, Helmut Beckers, Tengfei Huang, et al., H2MBH2 and M(μ-H)2BH2 Molecules Isolated in Solid Argon: Interelement M–B and M–H–B Bonds (M = Ge, Sn), Inorg. Chem. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.7b03109

2345 Ting Xu, Yan He, Ying Qin, et al., Facile preparation of porous organic copolymer based on triptycene and crown ether for efficient organic dye adsorption, RSC Adv., 8, 4963 (2018) http://pubs.rsc.org/-/content/articlehtml/2018/ra/c7ra12495c

2346 Siyu Li, Lin Cheng, Qi Wu, et al., Mechanism of Aerobic Alcohol Oxidation Mediated by Water-Soluble CuII-TEMPO Catalyst in Water: A Density Functional Theory Study, ChemistrySelect (2018) http://onlinelibrary.wiley.com/doi/10.1002/slct.201702755/full

2347 Shuo cao, Jingang Wang, Fengcai Ma, Mengtao Sun, Charge-Transfer Channel in Quantum Dot–Graphene Hybrid Materials, Nanotechnology (2018) http://iopscience.iop.org/article/10.1088/1361-6528/aaac62/meta

2348 Chang Xia, Chunxiao Zhu, Xiaomei Zhao, et al., Effect on Absorption and Electron Transfer by Using Cd(II) or Cu(II) Complexes with Phenanthroline as Auxiliary Electron Acceptors(A) in D-A-π-A Motif Sensitizers for Dye-sensitized Solar Cells, Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlelanding/2018/cp/c7cp06859j

2349 Jing Xu, Yu Zhou, Geng Deng, et al., Identifying Different Halogen/Hydrogen Bonding Interaction Modes in the Binary Systems Containing An Acetate Ionic Liquid and Various Halobenzenes, ChemPhysChem (2018) http://onlinelibrary.wiley.com/doi/10.1002/cphc.201701302/full

2350 Xiaosong Duli, Yucun Liu, Guimin Cheng, et al., Molecular Design and Performance Study of Isofurazano Carriers for Melt-castable Explosives, Acta Armamentarii (2018) http://manu48.magtech.com.cn/Jwk_bgxb/CN/abstract/abstract5605.shtml

2351 Rosa L. Camacho-Mendoza, Luis A. Zárate-Hernández, José M. Vásquez-Pérez, et al., On the interaction of anisole and thioanisole derivatives with gold clusters studied by DFT, Comput. Theoret. Chem., 1126, 54 (2018) https://www.sciencedirect.com/science/article/pii/S2210271X18300318
2352 Qinghai Zhou, Wenjun Tang, Lung Wa Chung, Mechanistic insights into asymmetric reductive coupling of isoquinolines by a chiral diboron with DFT calculations, J. Organomet. Chem. (2018) https://www.sciencedirect.com/science/article/pii/S0022328X1830086X

2353 Ilya I. Marochkin, , Ekaterina P. Altova, Norbert S. Chilingarov, et al., Determination of molar enthalpy of sublimation in case of orotic acid as obtained from experimental and computational data, Chem. Phys. Lett., 695, 107 (2018) https://www.sciencedirect.com/science/article/pii/S0009261418300861

2354 Ángel Vidal-Vidal, Carlos Silva Lopez, Olalla Nieto Faza, Nitrogen Doped Nanohoops as Promising CO2 Capturing Devices, Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlehtml/2018/cp/c7cp08498f

2355 Abdelilah Benallou, Habib El Alaoui El Abdallaoui, Hocine Garmes, C—C bond formation in the intramolecular Diels-Alder reaction of triene amides, Heliyon, 4, e00504 (2018) http://www.heliyon.com/article/e00504/

2356 A. Atilgana, Ş. Yurdakul, Y. Erdogdu, M.T. Güllüoğlu, DFT simulation, quantum chemical electronic structure, spectroscopic and structure-activity investigations of 4-acetylpyridine, J. Mol. Struct. (2018) https://www.sciencedirect.com/science/article/pii/S0022286018301194

2357 Jiao-jiao Liang, Yun Li, Yi Yuan, et al., Blue Thermally Activated Delayed Fluorescence Emitter by Appending Fluorene Moiety to Carbazole Donor with Meta-Linkage for High-Efficiency OLED, Mater. Chem. Front. (2017) http://pubs.rsc.org/en/content/articlehtml/2017/qm/c7qm00605e

2358 M. Saranya, S. Ayyappan, R. Nithya, Molecular structure, NBO and HOMO-LUMO analysis of quercetin on single layer graphene by density functional theory, Digest Journal of Nanomaterials and Biostructures, 13, 97 (2018) http://www.chalcogen.ro/97_SaranyaA.pdf

2359 Xin Chen, Yuxiang Chen, Ming Ba, et al., Distribution of the unpaired electron in neutral bis(phthalocyaninato) yttrium double-deckers: An experimental and theoretical combinative investigation, J. Porphyr. Phthalocya., 22, 1 (2018) http://www.worldscientific.com/doi/abs/10.1142/S1088424618500219

2360 Zhiqiang Lai, Shouxu Wang, Chong Wang, et al., A comparison of typical additives for copper electroplating based on theoretical computation, Comput. Mater. Sci., 147, 95 (2018) https://www.sciencedirect.com/science/article/pii/S0927025617306821

2361 K. Jayasheela, Lamya H. Al-Wahaibi, S. Periandy, et al., Probing vibrational activities, electronic properties, molecular docking and Hirshfeld surfaces analysis of 4-chlorophenyl ({[(1E)-3-(1H-imidazol-1-yl)-1-phenylpropylidene]amino}oxy)methanone: A promising anti-Candida agent, J. Mol. Struct., 1159, 83 (2018) https://www.sciencedirect.com/science/article/pii/S0022286018300711

2362 Kateryna Bevziuk, Alexander Chebotarev, Maksym Fizer, et al., Protonation of Patented Blue V in aqueous solutions: theoretical and experimental studies, J. Chem. Sci., 130, 12 (2018) https://link.springer.com/article/10.1007/s12039-017-1411-2

2363 Sheng-Jie Lu, Probing the geometric structures and electronic properties of anionic and neutral Pt3C2 clusters by density functional calculations, Chem. Phys. Lett., 694, 70 (2018) https://www.sciencedirect.com/science/article/pii/S0009261418300642

2364 Michael B. Geeson, Christopher C. Cummins, Phosphoric acid as a precursor to chemicals traditionally synthesized from white phosphorus, Science (2018) http://science.sciencemag.org/content/early/2018/02/07/science.aar6620

2365 Carlos D.S. Silva, Iury A. Paz, Felipe D. Abreu, et al., Thiocarbonyl-bound metallonitrosyl complexes with visible-light induced DNA cleavage and promising vasodilation activity, J. Inorg. Biochem., 182, 83 (2018) https://www.sciencedirect.com/science/article/pii/S016201341730483X

2366 Andrey A. Astakhov, Vladimir G. Tsirelson, Spatially resolved characterization of electron localization and delocalization in molecules: Extending the Kohn-Resta approach, Int. J. Quant. Chem. (2018) http://onlinelibrary.wiley.com/doi/10.1002/qua.25600/full

2367 Tian Lu, Qinxue Chen, Revealing Molecular Electronic Structure via Analysis of Valence Electron Density, Acta Phys. -Chim. Sin., 34, 503 (2018) http://www.whxb.pku.edu.cn/article/2018/1000-6818/WHXB20180505.shtml

2368 Najmeh Mostafavi, Ali Ebrahimi, The estimation of H-bond and metal ion-ligand interaction energies in the G-Quadruplex ⋯ Mn+ complexes, J. Mol. Struct. (2018) https://www.sciencedirect.com/science/article/pii/S0022286018301698

2369 Huihui Yang, Yan Song, Yan Zhang, Hongshan Chen, Prediction of the electron redundant SinNn fullerenes, Physica E (2018) https://www.sciencedirect.com/science/article/pii/S138694771731977X

2370 Jing Xua, Geng Denga, Yu Zhou, et al., Hydroxyl group as IR probe to detect the structure of ionic liquid-acetonitrile mixtures, J. Mol. Struct. (2018) https://www.sciencedirect.com/science/article/pii/S0022286018301972

2371 Maksym Fizer, Mikhailo Slivka, Ruslan Mariychuk, et al., 3-Methylthio-4-phenyl-5-phenylamino-1,2,4-triazole hexabromotellurate:X-ray and computational study, J. Mol. Sturct. (2018) https://www.sciencedirect.com/science/article/pii/S002228601830200X

2372 Jin-Chang Guo, Lin-Yan Feng, Xiao-Ying Zhang, Low-dimensional nanocomplexes based on planar tetracoordinate Si/Ge: nanoribbons XnNi2n+2Cl2n+2 (X = Si, Ge) and nanotubes SinNi2nCl2n, Comput. Theor. Chem. (2018) https://www.sciencedirect.com/science/article/pii/S2210271X18300525

2373 Jieqiong Wang, Ning Du, Hongshan Chen, Structure and stability of AlnMgm (n=4-8,m=1-3) clusters: genetic algorithm and density functional theory approach, Comput. Theor. Chem. (2018) https://www.sciencedirect.com/science/article/pii/S2210271X18300495

2374 Yujia Zhang, Jiarong Liu, Ling Liu, et al., Binuclear Vanadium Dimethylphosphino Carbonyls: Vanadium-Vanadium Multiple Bonds and Four-Electron Donor Carbonyl Groups as Structural Features in Unsaturated Systems, Inorg. Chim. Acta (2018) https://www.sciencedirect.com/science/article/pii/S0020169317318649

2375 Jiao Jiao Hao, Yang Yang, Exploring the ESIPT dynamical processes of two novel chromophores: symmetrical structure CHC and asymmetric structure CHN, Org. Chem. Front. (2018) http://pubs.rsc.org/en/content/articlehtml/2018/qo/c7qo01127j

2376 Teng Wang, Jingjing Liu, The Nature of Ion-Pair Recognition by Tetra-phosphonate Calix[4]pyrroles, Adv. Theor. Sim. (2018) http://onlinelibrary.wiley.com/doi/10.1002/adts.201700010/full

2377 Ting Huang, Zaichun Liu, Yunlong Li, et al., Oxidative polymerization of 5-hydroxytryptamine to physically and chemically immobilize glucose oxidase for electrochemical biosensing, Anal. Chim. Acta (2018) https://www.sciencedirect.com/science/article/pii/S0003267018302095

2378 Piotr Matczak, Effect of surface vacancies on the adsorption of Pd and Pb on MgO(100), Monatshefte für Chemie - Chemical Monthly (2018) https://link.springer.com/article/10.1007/s00706-018-2159-1

2379 Weijie Zhang, Li Xu, Jinsheng Song, et al., Synthesis of Saddle-shaped Cyclooctatetrathiophene-Triazine Derivatives and Their AIE Properties, Chin. J. Org. Chem. (2018) http://manu19.magtech.com.cn/Jwk_yjhx/CN/abstract/abstract346467.shtml

2380 Tingting Sun, Qiong Xie, Liang Zhao, Jun Zhu, Probing the Most Aromatic and Antiaromatic Pyrrolium Rings by Maximizing Hyperconjugation and Push-Pull Effect, Chem. Asian J. (2018) http://onlinelibrary.wiley.com/doi/10.1002/asia.201800179/full

2381 Hoda Ostovari, Ehsan Zahedi, Iraj Sarvi, Abolfazl Shiroudi, Kinetic and mechanistic insight into the formation of amphetamine using the Leuckart–Wallach reaction and interaction of the drug with GpC·CpG base-pair step of DNA: a DFT study, Monatshefte für Chemie - Chemical Monthly (2018) https://link.springer.com/article/10.1007/s00706-018-2145-7

2382 Fuyuan Zhang, Bing Liu, Guozhen Liu, et al., Substructure-activity relationship studies on antibody recognition for phenylurea compounds using competitive immunoassay and computational chemistry, Sci. Rep., 8, 3131 (2018) https://www.nature.com/articles/s41598-018-21394-x

2383 Wenli Zou, Xiaolei Zhang, Humin Dai, et al., Description of an unusual hydrogen bond between carborane and a phenyl group, J. Organomet. Chem. (2018) https://www.sciencedirect.com/science/article/pii/S0022328X18301037

2384 Andong Xia, Guiying He, Li-Li Zhou, et al., Insights into the effect of donor ability on photophysical properties of dihydroindeno[2,1-c]fluorene-based imide derivatives, Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlelanding/2018/cp/c7cp07985k

2385 Ahmad Abdolmaleki, Mehrdad Dadsetani, Abedin Zabardasti, Improving the first hyperpolarizability of anthracene through interaction with HX molecules (Xdouble bond; length as m-dashF, Cl, Br): A theoretical study, Spectrochim Acta A, 196, 353 (2018) https://www.sciencedirect.com/science/article/pii/S1386142518301598

2386 Mengyang Li, Yaoxiao Zhao, Kun Yuan, et al., Insight into the thermodynamically preferred V3N@Ih(31924)-C80 and acknowledged VxSc3-xN@Ih(31924)-C80 (x=0, 1 and 2), Carbon (2018) https://www.sciencedirect.com/science/article/pii/S0008622318301787

2387 Neil Qiang Su, Zhenyu Zhu, Xin Xu, Doubly hybrid density functionals that correctly describe both density and energy for atoms, (2018) http://www.pnas.org/content/early/2018/02/13/1713047115.short

2388 Qifeng Bai, Horacio Pérez-Sánchez, Zhuoyu Shi, et al., Computational studies on horseshoe shape pocket of human orexin receptor type 2 and boat conformation of suvorexant by molecular dynamics simulations, Chem. Biol. Drug Design (2018) http://onlinelibrary.wiley.com/doi/10.1111/cbdd.13181/full

2389 M.A. Neelakantan, Chithiraivel Balakrishnan, P. Kowsalya, V. Selvarani, Experimental and theoretical studies on vanadium bromoperoxidase activity of alkyne arm dioxidovanadium(V) complex: crystal structure, spectral studies, and DFT calculations, Polyhedron (2018) https://www.sciencedirect.com/science/article/pii/S0277538718300767

2390 Dong-Xia Zhao, Jian Zhao, Zun-Wei Zhu, et al., A model of atoms in molecules based on potential acting on one electron in a molecule: I. Partition and atomic charges obtained from ab initio calculations, Int. J. Quant. Chem. (2018) http://onlinelibrary.wiley.com/doi/10.1002/qua.25610/full

2391 Xuemei Lu, Yuchuan Zhai, Meixia Zhang, Yuzhi Song, A theoretical study on the ESPT mechanism for a novel Bis-HPBT fluorophore, J. Phys. Org. Chem. (2018) http://onlinelibrary.wiley.com/doi/10.1002/poc.3821/full

2392 M. Bélières, V. Sartor, P.-L. Fabre, et al., Simple electron donor molecules based on triphenylamine and carbazole derivatives, Dyes Pigments (2018) https://www.sciencedirect.com/science/article/pii/S0143720818300792
2393 L. Zhang, M. Qie, J. Su, et al., Tris-amidoximate uranyl complexes via η2 binding mode coordinated in aqueous solution shown by X-ray absorption spectroscopy and density functional theory methods, J. Synchrotron Rad., 25 (2018) https://scripts.iucr.org/cgi-bin/paper?rv5073

2394 Avat (Arman) Taherpour, Morteza Jamshidi, Omid Rezaei, Ali Rezaei Belverdi, Photoinduced electron transfer process on emission spectrum of N,N′-bis(salicylidene)-1,2-phenylenediamine as a Mg2+ cation chemosensor: A first principle DFT and TDDFT study, J. Mol. Struct., 1161, 339 (2018) https://www.sciencedirect.com/science/article/pii/S0022286018302102

2395 Ke Wang, Xiao-long Fu, Qiu-fan Tang, et al., Theoretical investigations on novel energetic salts composed of 4-nitro-7-(4-nitro-1,2,3-triazol-1-olate)-furazano[3,4-d]pyridazine-based anions and ammonium-based cations, Comput. Mater. Sci., 146, 230 (2018) https://www.sciencedirect.com/science/article/pii/S0927025618300223

2396 Neha Patel, Balu Falke, Prasad V. Bharatam, C → N coordination bonds in (CCC) → N + ← (L) complexes, Theor. Chem. Acc., 137, 34 (2018) https://link.springer.com/article/10.1007/s00214-018-2208-1

2397 Rafael Alcalde, Mert Atilhan, Santiago Aparicio, Intermolecular forces in 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide + ethanol mixtures, J. Mol. Liq. (2018) https://www.sciencedirect.com/science/article/pii/S0167732217360580

2398 Yaroslav Bazel, Martina Lešková, Michal Rečlo, et al., Structural and spectrophotometric characterization of 2-[4-(dimethylamino)styryl]-1-ethylquinolinium iodide as a reagent for sequential injection determination of tungsten, Spectrochim Acta A (2018) https://www.sciencedirect.com/science/article/pii/S1386142518301665

2399 Zi-Xuan Xu, Yong-Lu Zhao, Panpan Zhou, et al., A novel N-methylimidazolium-based poly(ionic liquid) recover trace tetrachloroaurate from aqueous solution based on multiple supramolecular interactions, Inorg. Chem. Front. (2018) http://pubs.rsc.org/en/content/articlehtml/2018/qi/c7qi00753a

2400 Sergey V Bondarchuk, Manuel Carrera, Mónica de la Viuda, Albert Guijarro, Spontaneous disproportionation of lithium biphenyl in solution. A combined experimental and theoretical study, New J. Chem. (2018) http://pubs.rsc.org/en/content/articlehtml/2018/nj/c7nj04726f

2401 Bin Li, Guang-ming Zhao, Xiao-juan Guo, Theoretical investigation into the cooperativity effect and thermodynamic property of β-nitroguanidine∙C2F4∙H2O ternary complex, Indian J. Chem., 57A, 150 (2018) http://nopr.niscair.res.in/handle/123456789/43630

2402 Guangyao Zhou, A Quantum Chemistry Study of the Chemical Bond (1), Journal of Advances in Physical Chemistry, 7, 9 (2018) https://www.hanspub.org/journal/PaperInformation.aspx?paperID=23644

2403 Wanting Shen, Lihong Han, Dan Liang, et al., Structural, stability, and vibrational properties of Bi, Int. J. Mod. Phys. B (2018) http://www.worldscientific.com/doi/abs/10.1142/S0217979218501175

2404 Zhaoyang Jua, Weihua Xiao, Xingmei Lu, et al., Theoretical studies on glycolysis of poly(ethylene terephthalate) in ionic liquids, RSC Adv., 8, 8209 (2018) http://pubs.rsc.org/en/content/articlehtml/2018/ra/c7ra13173a

2405 Feng-Yi Zhang, Hong-Liang Xu, Zhong-Min Su, Redox-switchable structures and NLO property: Li2 doped into the cavity of pyridine helix, Org. Elect. (2018) https://www.sciencedirect.com/science/article/pii/S1566119918300843

2406 Wiktor Zierkiewicz, Mariusz Michalczyk, Steve Scheiner, Implications of Monomer Deformation for Tetrel and Pnicogen Bonds, Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp00430g

2407 Cheng-Gang Li, Jin-Cheng Zhou, Yan-Fei Hu, et al., Computational Studies on the ScnNm (n + m=10) Clusters: Structure, Electronic and Vibrational Properties, J. Clust. Sci. (2018) https://link.springer.com/article/10.1007/s10876-018-1352-z

2408 Shubin Liu, Chunying Rong, Tian Lu, Hao Hu, Identifying Strong Covalent Interactions with Pauli Energy, J. Phys. Chem. A (2018) https://pubs.acs.org/doi/10.1021/acs.jpca.8b00521

2409 Bisheng Tan, Longyu Liao, Yang Zhou, et al., Toward the Toxicology of Some Nitro-Compounds, Modern Organic Chemistry Research, 3, 11 (2018) https://dx.doi.org/10.22606/mocr.2018.3100

2410 Yidan Liu, Yizhong Yuan, Xiaohui Tian, Recognition of Melamine by Chromium Tricarbonyl (Thio)barbituric Acid Derivatives: Theoretical Insight into Multiple Hydrogen-Bond Modes, Chem. Select (2018) http://onlinelibrary.wiley.com/doi/10.1002/slct.201702895/full

2411 Xiuyan Ji, Panpan Zhang, Wei Wei, et al., Theoretical investigation on the electronic structures and spectroscopic properties as well as the features as dyes in dye-sensitized solar cells of quinonoid containing Re(I) complexes, J. Organomet. Chem. (2018) https://www.sciencedirect.com/science/article/pii/S0022328X18301335

2412 Dušan Dimić, Dejan Milenković, Jelica Ilić, et al., Experimental and theoretical elucidation of structural and antioxidant properties of vanillylmandelic acid and its carboxylate anion, Spectrochim Acta A (2018) https://www.sciencedirect.com/science/article/pii/S1386142518301811

2413 Xiongyi Liang, Siu-Pang Ng, Ning Ding, Chi-Man Lawrence Wu, Characterization of point defects in monolayer arsenene, Appl. Surf. Sci., 443, 74 (2018) https://www.sciencedirect.com/science/article/pii/S0169433218306135

2414 Hao Chen, Xuechao Li, Rundong Wan, et al., A DFT study on modification mechanism of (N,S) interstitial co-doped rutile TiO2, Chem. Phys. Lett., 695, 8 (2018) https://www.sciencedirect.com/science/article/abs/pii/S0009261418300526（This paper evidently used Multiwfn to plot Fig. 4, but Multiwfn was never mentioned in this paper!）

2415 Manas Ghara, Pratim K. Chattaraj, Fixation of nitrous oxide (N2O) by 1, 4, 2, 5-diazadiborinine: A DFT study, Int. J. Quant. Chem. (2018) http://onlinelibrary.wiley.com/doi/10.1002/qua.25593/full

2416 Na Hou, Yuan-Yuan Wu, Bing-Qiang Wang, Hai-Shun Wu, Investigation on the electronic structures and nonlinear optical properties of alkali metal atom doped all-cis 1,2,3,4,5,6-hexafluorocyclohexane, Int. J. Quant. Chem. (2018) http://onlinelibrary.wiley.com/doi/10.1002/qua.25619/full

2417 Yang Ge, Yunxiang Lu, Zhijian Xu, Honglai Liu, Controlling the spin state of diphenylcarbene via halogen bonding: A theoretical study, Int. J. Quant. Chem. (2018) http://onlinelibrary.wiley.com/doi/10.1002/qua.25616/full

2418 Lin Ma, Yue Yu, Lu Li, et al., Efficient amplified spontaneous emission based on π-conjugated fluorophore-cored molecules studied by density functional theory, Org. Elect. (2018) https://www.sciencedirect.com/science/article/pii/S156611991830096X

2419 Yachao Wang, Feipeng Wang, Jian Li, et al., Electronic Properties of Typical Molecules and the Discharge Mechanism of Vegetable and Mineral Insulating Oils, Energies, 11, 523 (2018) http://www.mdpi.com/1996-1073/11/3/523/htm

2420 Yong-Ning Yuan, Guang-Ying Wang, Xiao-Xia Zhang, et al., A theoretical mechanistic study for C-H and C-C bond activations of cyclohexane catalyzed by NiAl+ in the Gas Phase, Comput. Theor. Chem. (2018) https://www.sciencedirect.com/science/article/pii/S2210271X18300665

2421 Panwang Zhou, Li Zhao, Accurate description of excited state intramolecular proton transfer that involves zwitterionic state using optimally tuned range-separated time-dependent density functional theory, Int. J. Quant. Chem. (2018) http://onlinelibrary.wiley.com/doi/10.1002/qua.25618/full

2422 Anna Komasa, Piotr Barczyński, Małgorzata Ratajczak-Sitarz, Andrzej Katrusiak, Spectroscopic, structural and theoretical investigation of 1,3-bis(3-hydroxymethylpyridinium)propane dibromide, tetrabromozincate and tetrabromocuprate, J. Mol. Struct. (2018) https://www.sciencedirect.com/science/article/pii/S0022286018302722

2423 Natarajan Sathiyamoorthy Venkataramanan, Ambigapathy Suvitha, Nature of bonding and cooperativity in linear DMSO clusters: A DFT, AIM and NCI analysis, J. Mol. Graph. Model., 81, 50 (2018) https://www.sciencedirect.com/science/article/pii/S1093326318300123

2424 Qing Zhao, Weiwei Huang, Zhiqiang Lu, et al., High-capacity aqueous zinc batteries using sustainable quinone electrodes, Sci. Adv. (2018) http://advances.sciencemag.org/content/4/3/eaao1761.full

2425 Peter Schwerdtfeger, Paul Jerabek, Lisa Vondung, Tipping the Balance between Ligand and Metal Protonation due to Relativistic Effects: Unusual high Proton Affinity in Gold(I) Pincer Complexes, Chem. Eur. J. (2018) http://onlinelibrary.wiley.com/doi/10.1002/chem.201800755/full

2426 Zuojun Wei, Haiyan Liu, Yidong Chen, et al., Mechanistic insights into the selective hydrogenation of resorcinol to 1,3-cyclohexanedione over Pd/rGO catalyst through DFT calculation, Chinese J. Chem. Eng. (2018) https://www.sciencedirect.com/science/article/pii/S1004954117316014

2427 Roya Behazin, Ali Ebrahimi, The physicochemical properties and tyrosinase inhibitory activity of ectoine and its analogues: A theoretical study, Comput. Theor. Chem., 1130, 6 (2018) https://www.sciencedirect.com/science/article/pii/S2210271X18300793

2428 Mehdi D. Esrafili, Asma Sadr-Mousavi, A computational study on the strength and nature of bifurcated aerogen bonds, Chem. Phys. Lett., 698, 1 (2018) https://www.sciencedirect.com/science/article/pii/S000926141830160X

2429 Xiesi Quan, Shanfeng Yi, Xueye Wang, Theoretical study of an anti-Markovnikov addition reaction catalyzed by β-cyclodextrin, J. Mol. Model., 24, 77 (2018) https://link.springer.com/article/10.1007/s00894-018-3595-x

2430 Jiewei Liu, Yan-Zhong Fan, Xin Li, et al., A Porous Rhodium(III)-Porphyrin Metal-Organic Framework as an Efficient and Selective Photocatalyst for CO2 Reduction, Appl. Catal. B (2018) https://www.sciencedirect.com/science/article/pii/S0926337318301760

2431 Sara Shahriari, Majid Monajjemi, Karim Zare, Increasing the efficiency of some antibiotics on penetrating bacteria cell membrane, Ukrainian Journal of Ecology, 8, 671 (2018) doi: 10.15421/2018_265

2432 Wei Li, Jiaye Jin, Guanjun Wang, Mingfei Zhou, Infrared photodissociation spectroscopic and theoretical study of the H3C3O+ and D3C3O+ acryloyl cations, SCIENTIA SINICA Chimica, 48, 218 (2018) http://engine.scichina.com/publisher/scp/journal/SSC/48/2/10.1360/N032017-00158?slug=full%20text

2433 Li Li, Minghui Zan, Xingwang Qie, et al., A highly selective fluorescent probe for cyanide ion and its detcetion mechanism from theretical calculations, Talanta (2018) https://www.sciencedirect.com/science/article/pii/S0039914018302509

2434 Zhi-Wen Zhao, Qing-Qing Pan, Shui-Xing Wu, et al., Theoretical investigation on the effect of fluorine and carboxylate substitutions on the performance of benzodithiophene-diketopyrrolopyrrole-based polymer solar cells, Theor. Chem. Acc., 137, 51 (2018) https://link.springer.com/article/10.1007/s00214-018-2228-x

2435 Yong-Ning Yuan, Shi-Fang Xin, Pei-Pei Zhao, Zhi-Yuan Geng, Theoretical investigation on cyclohexane dehydrogenation catalyzed by V2+ in gas-phase, Struct. Chem. (2018) https://link.springer.com/article/10.1007/s11224-018-1097-1

2436 Hua-Jin Zhai, Rui Li, Xue-Rui You, Kang Wang, Nature of Bonding in Bowl-Like B36 Cluster Revisited. Concentric (6 pi Plus 18 pi) Double Aromaticity and Reason for the Preference of Hexagonal Hole in Central Location, Chem. Asian J. (2018) http://onlinelibrary.wiley.com/doi/10.1002/asia.201800174/full

2437 Qiangwen Fan, Peng Li, Hong Yan, Photophysical properties of 2,6-unsubstituented 1,4-dihydropyridines: Experimental and theoretical studies, J. Photochem. Photobiol. A, 358, 51 (2018) https://www.sciencedirect.com/science/article/pii/S1010603018301163

2438 Fang Bao, Gongzheng Zhang, Shaohua Jin, et al., Theoretical study of the heats of formation, detonation properties, and bond dissociation energies of substituted bis-1,2,4-triazole compounds, J. Mol. Model., 24, 85 (2018) https://link.springer.com/article/10.1007/s00894-018-3626-7

2439 Khlaifia D, Mestiri T, Mabrouk L, Alimi K, Theoretical Approach Towards Rational Design and Characterization of Benzo[1,2-b:5-B’] dithiophene (BDT)-Based (A-D-A) Small Molecules of Relevance for High Performance Solar Cells, J. Material Sci. Eng., 7, 1 (2018) DOI: 10.4172/2169-0022.1000423

2440 M. Sathish, G. Meenakshi, S. Xavier, et al., Synthesis, molecular structure, Hirshfeld surface, spectral investigations and molecular docking study of 3-(5-bromo-2-thienyl)-1-(4-fluorophenyl)-3-acetyl-2-pyrazoline (2) by DFT method, J. Mol. Struct. (2018) https://www.sciencedirect.com/science/article/pii/S0022286018302813

2441 Ruiying Wang, Liang Zhao, Jianfeng Jia, Hai-Shun Wu, O2 adsorbed on Ptn clusters: Structure and optical absorption, AIP Adv., 8, 035307 (2018) https://aip.scitation.org/doi/full/10.1063/1.5017860

2442 Ezequiel Bruna-Haupt, Hugo A. Garro, Lucas Gutiérrez, Carlos R. Pungitore, Collection of alkenylcoumarin derivatives as Taq DNA polymerase inhibitors: SAR and in silico simulations, Med. Chem. Res. (2018) https://link.springer.com/article/10.1007/s00044-018-2160-6

2443 Yuannan Chen, Ai-min Ren, Zhongyue Yang, et al., Theoretical Study on Radiative and Nonradiative Decay Rates of Cu(I) Complexes with Double Heteroleptic Ligands, Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp00525g

2444 Neha Patel, Minhajul Arfeen, Radhika Sood, et al., Can Remote N-Heterocyclic Carbenes Coordinate with Main Group Elements? Synthesis, Structure and Quantum Chemical Analysis of N+ Centre Complexes, Chem. Eur. J. (2018) http://onlinelibrary.wiley.com/doi/10.1002/chem.201705999/full

2445 Shuang-fei Zhu, Shu-hai Zhang, Rui-jun Gou, et al., Understanding the Effect of Solvent on the Growth and Crystal Morphology of MTNP/CL-20 Cocrystal Explosive: Experimental and Theoretical Studies, Cryst. Res. Technol. (2018) http://onlinelibrary.wiley.com/doi/10.1002/crat.201700299/full

2446 Gulshan Kumar, Richa Goel, Kamaldeep Paul, Vijay Luxami, Investigation of rotameric conformations of substituted imidazo-[1,2-a]pyrazine: experimental and theoretical approaches, RSC Adv., 8, 9707 (2018) http://pubs.rsc.org/en/content/articlehtml/2018/ra/c7ra13617j

2447 Hossein Kavousi, Abdolreza Rezaeifard, Heidar Raeisi, Maasoumeh Jafarpour, Screening of different interactions in oxo-manganese porphyrin dimers containing axial N-donor ligands: a theoretical study, RSC Adv., 8, 9770 (2018) http://pubs.rsc.org/en/content/articlehtml/2018/ra/c8ra00540k

2448 Jin-Ting Ye, Li Wang, Hong-Qiang Wang, et al., Cation-Selective and Anion-Controlled Benzothiazolyl-Attached Macrocycle as NLO-based Cation Detection: Variational First Hyperpolarizabilities, New J. Chem. (2018) http://pubs.rsc.org/en/content/articlelanding/2018/nj/c8nj00360b#!divAbstract

2449 Yutaka Tsubomoto, Satoko Hayashi, Waro Nakanishi, et al., High-resolution X-ray diffraction determination of the electron density of 1-(8-PhSC10H6)SS(C10H6SPh-8′)-1′ with the QTAIM approach: evidence for S4 σ(4c–6e) at the naphthalene peri-positions, RSC Adv., 8, 9651 (2018) http://pubs.rsc.org/en/content/articlehtml/2018/ra/c7ra13636f

2450 Zhao Tan, An Yong Li, Noble gas supported boron-pentagonal clusters B5Ngn3+: exploring the structures and bonding, J. Mol. Model., 24, 90 (2018) https://link.springer.com/article/10.1007/s00894-018-3605-z

2451 Li Wang, Jin-Ting Ye, Hong-Qiang Wang, et al., Third Order Nonlinear Optical Properties of Endohedral Fullerene (H2)2@C70 and (H2O)2@C70 Accompanied by the Prospective of Novel (HF)2@C70, J. Phys. Chem. C (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b00623

2452 Kai Lin Woon, Azhar Ariffin, Kar Wei Ho, Show-An Chen, Effect of conjugation and aromaticity of 3,6 di-substituted carbazoles on triplet energy and the implication of triplet energy in multiple-cyclic aromatic compounds, RSC Adv. 8, 9850 (2018) http://pubs.rsc.org/en/content/articlehtml/2018/ra/c8ra00674a

2453 Rong-Yi Huang, Heng Xu, Comment on "Synthesis and characterization of the pentazolate anion cyclo-N5 – in (N5)6(H3O)3(NH4)4Cl", Science, 359, eaao3672 (2018) http://science.sciencemag.org/content/359/6381/eaao3672

2454 Yan-Zhen Zheng, Da-Fu Chen, Yu Zhou, et al., Hydrogen-Bonding Interactions between 1-Butyl-2,3-dimethylimidazolium Tetrafluoroborate and Dimethyl Sulphoxide, J. Mol. Struct. (2018) https://www.sciencedirect.com/science/article/pii/S0022286018303314

2455 Yafei Zhang, Xinlu Cheng, Hydrogen storage property of alkali and alkaline-earth metal atoms decorated C24 fullerene: A DFT study, Chem. Phys., 505, 26 (2018) https://www.sciencedirect.com/science/article/pii/S0301010418301034

2456 N. V. Ivashin, E. E. Shchupak, Quantum-Chemical Simulation of the Solvent Effect on Spontaneous Emission of Singlet Oxygen, Opt. Spectrosc., 124, 32 (2018) https://link.springer.com/article/10.1134/S0030400X18010083

2457 Rosa L. Camacho-Mendoza, Eliazar Aquino-Torres, Viviana Cordero-Pensado, et al., A new computational model for the prediction of toxicity of phosphonate derivatives using QSPR, Mol. Divers. (2018) https://link.springer.com/article/10.1007/s11030-018-9819-2

2458 Saied M. Soliman, Ayman El-Faham, One pot synthesis of two Mn(II) perchlorate complexes with s-triazine NNN-pincer ligand; molecular structure, Hirshfeld analysis and DFT studies, J. Mol. Struct. (2018) https://www.sciencedirect.com/science/article/pii/S0022286018303260

2459 Dong Zheng, Xiang-Ai Yuan, Haibo Ma, et al., Unexpected solvent effects on the UV/Vis absorption spectra of o-cresol in toluene and benzene: in contrast with non-aromatic solvents, Roy. Soc. Open Sci. (2018) http://rsos.royalsocietypublishing.org/content/5/3/171928

2460 Zisheng Zhang, Tilong Yang, Peng Qin, LiDang, Nickel bis(dithiolene) complexes for electrocatalytic hydrogen evolution: A computational study, J. Organomet. Chem. (2018) https://www.sciencedirect.com/science/article/pii/S0022328X18301657

2461 Qingzhong Li, Hui-Li Xu, Steve Scheiner, Effect of Magnesium Bond on the Competition between Hydrogen Bond and Halogen Bond and the Induction of Proton and Halogen Transfer, ChemPhysChem (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.201800102

2462 Yongxiang Kang, Liyun Zhao, Jiancai Leng, Delocalization of frontier orbitals induced red emission for heptazine based thermally activated delayed fluorescence molecule: First-principles study, Chem. Phys. Lett. (2018) https://www.sciencedirect.com/science/article/pii/S0009261418301994

2463 Jun Zhong, Fangyong Li, Weijie Yang, The Effect of CaBr2 on Mercury Speciation in Flue Gas: An Experimental and DFT Study, The Open Fuels & Energy Science Journal, 11, 1 (2018) https://benthamopen.com/FULLTEXT/TOEFJ-11-1

2464 Sogand Tohidi, Abdolhossein Rustaiyan, A Study for Transition of Vitamin C and Water Through Channel Membrane and Channel Aquaporin, Oriental J. Chem., 34, 513 (2018) http://www.orientjchem.org/vol34no1/a-study-for-transition-of-vitamin-c-and-water-through-channel-membrane-and-channel-aquaporin/

2465 Igor E.Golub, Oleg A.Filippov, Natalia V.Belkova, Hydride donating abilities of the tetracoordinated boron hydrides, J. Organomet. Chem. (2018) https://www.sciencedirect.com/science/article/pii/S0022328X18301852

2466 Hamidreza, Jouypazadeh, Hossein, Farrokhpour, DFT and TD-DFT study of the adsorption and detection of sulfur mustard chemical warfare agent by the C24, C12Si12, Al12N12, Al12P12, Be12O12, B12N12 and Mg12O12 nanocages, J. Mol. Struct., 1164, 227 (2018) https://www.sciencedirect.com/science/article/pii/S0022286018303405

2467 Lingdi Cao, Peng Zhu, Yongsheng Zhao, JihongZhao, Using machine learning and quantum chemistry descriptors to predict the toxicity of ionic liquids, J. Hazard. Mater., 352, 17 (2018) https://www.sciencedirect.com/science/article/pii/S0304389418301778

2468 Teng Fei, Yao Du, Siping Pang, Theoretical design and prediction of properties for dinitromethyl, fluorodinitromethyl, and (difluoroamino)dinitromethyl derivatives of triazole and tetrazole, RSC Adv., 8, 10215-10227 (2018) http://pubs.rsc.org/en/content/articlehtml/2018/ra/c8ra00699g

2469 Xiaoling Zhan, Weicong Huang, Hu Shi, Hongguang Liu, Ambient Degradation of Perylene Diimide-Based Organic Transistors: Hidden Role of Ozone and External Electric Field, J. Phys. Chem. C (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b12280

2470 Pinwen Huang, Congzhi Wang, Qunyan Wu, et al., Theoretical Studies on the Synergistic Extraction of Am3+ and Eu3+ with CMPO-HDEHP and CMPO-HEH[EHP] Systems, Dalton Trans. (2018) http://pubs.rsc.org/en/content/articlelanding/2018/dt/c8dt00134k#!divAbstract

2471 Haohua Chen, Lei Zhu, Kangbao Zhong, et al., Theoretical insight into phosphoric acid-catalyzed asymmetric conjugate addition of indolizines to α,β-unsaturated ketones, Chinese Chem. Lett. (2018) https://www.sciencedirect.com/science/article/pii/S1001841718301232

2472 Natarajan Sathiyamoorthy Venkataramanana, Ambigapathy Suvitha, Yoshiyuki Kawazoebc, Unravelling the nature of binding of cubane and substituted cubanes within cucurbiturils: A DFT and NCI study, J. Mol. Liq., 260, 18 (2018) https://www.sciencedirect.com/science/article/pii/S0167732218303994

2473 Lifeng Jia, Fang Wang, Yufang Liu, Solvent effects on excited state intramolecular proton transfer mechanism in 4-(N,N-dimethylamino)-3-hydroxyflavone, Org. Elect., 57, 292 (2018) https://www.sciencedirect.com/science/article/pii/S1566119918301368

2474 Zheyuan Xu, Yinuo Yang, Julong Jiang, Yao Fu, Theoretical Investigation on Ni-Catalyzed C(sp3)–F Activation and Ring Contraction of Tetrahydropyrans: Exploration of an SN2 Pathway, Organometallics (2018) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.7b00894

2475 Xuqiang Zhang, Dan Luo, Wenyan Zhang, et al., Inhibition of hydrogen and oxygen recombination over amide–functionalized graphene and the enhancement of photocatalytic hydrogen generation in dye–sensitized AF–RGO/Pt photocatalyst dispersion, Appl. Catal. B (2018) https://www.sciencedirect.com/science/article/pii/S0926337318302698

2476 Nikolay A. Bogdanov, Giovanni Li Manni, Sandeep Sharma, New superexchange paths due to breathing-enhanced hopping in corner-sharing cuprates, Arxiv (2018) https://arxiv.org/pdf/1803.07026.pdf

2477 Chayanika Kashyap, Sabnam S. Ullah, Lakhya J. Mazumder, Ankur Kanti Guha, Non-covalent interaction in benzene and substituted benzene: A theoretical study, Comput. Theor. Chem., 1130, 134 (2018) https://www.sciencedirect.com/science/article/pii/S2210271X18301051

2478 Paria Fallahi, Hamidreza Jouypazadeh, Hossein Farrokhpour, Theoretical studies on the potentials of some nanocages (Al12N12, Al12P12, B12N12, Be12O12, C12Si12, Mg12O12 and C24) on the detection and adsorption of Tabun molecule: DFT and TD-DFT study, J. Mol. Liq. (2018) https://www.sciencedirect.com/science/article/pii/S0167732217353357

2479 Houcine Ghalla, Noureddine Issaoui, Fehmi Bardak, Ahmet Atac, Intermolecular interactions and molecular docking investigations on 4-methoxybenzaldehyde, Comput. Mater. Sci., 149, 291 (2018) https://www.sciencedirect.com/science/article/pii/S0927025618301952

2480 Fang-Ling Yang, Xing Yang, Rui-Zhi Wu, et al., Intermolecular interactions between σ- and π-holes of bromopentafluorobenzene and pyridine: computational and experimental investigations, Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp00420j

2481 Jing Ai, Fang-Yuan Chen, Chao-Ying Gao, et al., Porous Anionic Uranyl–Organic Networks for Highly Efficient Cs+ Adsorption and Investigation of the Mechanism, Inorg. Chem. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.8b00099

2482 Luis F. Barraza, Matías Zuñiga, Joel B. Alderete, et al., Effect of pH on Eosin Y/PAMAM interactions studied from absorption spectroscopy and molecular dynamics simulations, J. Lumin. (2018) https://www.sciencedirect.com/science/article/pii/S0022231317318902

2483 S. A. Zarei, K. Akhtari, M. Piltan, et al., The [4 + 4] thermocyclization of 9-anthraldehyde: synthesis, crystal structure, experimental and theoretical UV spectra, natural bonding orbital analysis and prediction of third-order nonlinear optical properties, Acta Cryst., C74, 480 (2018) https://scripts.iucr.org/cgi-bin/paper?yp3151

2484 Ya-Dong Yu, Ling-Bin Meng, Qiu-Cheng Chen, et al., Substituent regulated photoluminescent thermochromism in a rare type of octahedral Cu4I4 clusters, New J. Chem. (2018) http://pubs.rsc.org/en/content/articlehtml/2018/nj/c8nj00505b

2485 Ming Zheng, Fang-Yuan Chen, Jia-Nan Tian, Qing-Jiang Pan, Electron-Transfer-Enhanced Cation–Cation Interactions in Homo- and Heterobimetallic Actinide Complexes: A Relativistic Density Functional Theory Study, Inorg. Chem. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.8b00051

2486 Xijiao Mu, Kesu Cai, Wenjing Wei, et al., The Dependence of UV – Visible Absorption Characteristics on the Migration Distance and the Hyperconjugation Effect of Methine Chain, J. Phys. Chem. C (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b12596

2487 Huan Yang, Qiao Zhou, Jiyu Wang, et al., Electron transfer and charge transport of photolectric material in external electric field, J. Lumin (2018) https://www.sciencedirect.com/science/article/pii/S0022231317312292

2488 Kai Miao, Yi Hu, Li Xu, et al., Chiral Polymorphism in the Self-Assemblies of Achiral Molecule Induced by the Multiple Hydrogen Bonds, Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp00591e

2489 Fan Zhou, Jingshuang Zhang, Tianyi Fu, et al., Theoretical study on complexes and reactions of boron isotopic exchange separation with fluorinated anisoles as novel donors, J. Radioanal. Nucl. Ch. (2018) https://link.springer.com/article/10.1007/s10967-018-5824-2

2490 P. Dhanishta, P. Sai Siva kumar, Sandeep Kumar Mishra, N. Suryaprakash, Intramolecular hydrogen bond directed stable conformations of benzoyl phenyl oxalamides: unambiguous evidence from extensive NMR studies and DFT-based computations, RSC Adv., 8, 11230 (2018) http://pubs.rsc.org/en/content/articlehtml/2018/ra/c8ra00357b

2491 Qi Luo, Changzhe Zhang, Yuxiang Bu, Dielectron Clathrate Hydrates with Unique Superexchange Spin Couplings, J. Phys. Chem. C (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b01801

2492 Shanshan Deng, Nannan Feng, Shaoguo Kang, et al., Mechanochemical formation of chlorinated phenoxy radicals and their roles in the remediation of hexachlorobenzene contaminated soil, J. Hazard. Mater., 352, 172 (2018) https://www.sciencedirect.com/science/article/pii/S0304389418302061

2493 Haijie Zhang, Hao Li, Ling Liu, Yunhong Zhang, et al., The potential role of malonic acid in the atmospheric sulfuric acid - Ammonia clusters formation, Chemosphere, 203, 26 (2018) https://www.sciencedirect.com/science/article/pii/S0045653518305770

2494 Yan Fu, Tian Lu, Yongxin Xu, et al., Theoretical screening and design of SM315-based porphyrin dyes for highly efficient dye-sensitized solar cells with near-IR light harvesting, Dyes Pigments, 155, 292 (2018) https://www.sciencedirect.com/science/article/pii/S0143720817323720

2495 Dapeng Yang, Guang Yang, Min Jia, et al., Comparing the substituent effects about ESIPT process for HBO derivatives, Comput. Theor. Chem. (2018) https://www.sciencedirect.com/science/article/pii/S2210271X18300987

2496 Yingying Yang, Zhe Tang, Panwang Zhou, et al., Excited-state intramolecular proton transfer mechanism for 2-(quinolin-2-yl)-3-hydroxychromone: A detailed time-dependent density functional theory study, J. Mol. Liq. (2018) https://www.sciencedirect.com/science/article/pii/S0167732217360956

2497 Yanyang Qu, Qun Zeng, Jun Wang, et al., Synthesis and Properties for Benzotriazole Nitrogen Oxides (BTzO) and Tris[1,2,4]triazolo[1,3,5]triazine Derivatives, International Journal of Materials Science and Applications, 7, 49 (2017) http://www.sciencepublishinggroup.com/journal/paperinfo?journalid=123&doi=10.11648/j.ijmsa.20180702.13

2498 Yuangang Xu, Qian Wang, Cheng Shen, et al., A series of energetic metal pentazolate hydrates, Nature, 549, 78 (2018) https://www.nature.com/articles/nature23662/

2499 Marek Piechowicz, R. Chiariziaa and L. Soderholm, Insight into selectivity: uptake studies of radionuclides 90Sr2+, 137Cs+, and 233UO22+ with bis-amidoxime polymers, Dalton Trans. (2018) http://pubs.rsc.org/en/content/articlehtml/2018/dt/c7dt04935h

2500 Sheng-Jie Lu, Probing the structural evolution and bonding properties of PtnC2–/0 (n = 1−7) clusters by density functional calculations, Chem. Phys. Lett. (2018) https://www.sciencedirect.com/science/article/pii/S0009261418302690

2501 Peiwei Gong, Jiuyao Du, Dandan Wang, et al., Fluorinated Graphene as A Novel Anticancer Nanocarrier: An Experimental and DFT Study, J. Mater. Chem. B (2018) http://pubs.rsc.org/en/content/articlelanding/2018/tb/c8tb00102b

2502 Yao-Dong Song, Liang Wang, Qian-Ting Wang, Effect of (super) alkali doping and boron substitution on the nonlinear optical property of biphenalenyl diradical π dimer: A theoretical study, Optik, 165, 319 (2018) https://www.sciencedirect.com/science/article/pii/S0030402618304625

2503 Konstantin Pokhodnya, Kenneth J. Anderson, Svetlana V Kilina, et al., The Mechanism of Charged, Neutral, Mono- and Polyatomic Donor Ligand Coordination to Perchlorinated Cyclohexasilane (Si6Cl12), J. Phys. Chem. A (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b11052

2504 Guangzhi He, Jinzhu Ma, Hong He, Role of Carbonaceous Aerosols in Catalyzing Sulfate Formation, ACS Catal., 8, 3825 (2018) https://pubs.acs.org/doi/abs/10.1021/acscatal.7b04195

2505 Alberto Baggioli, A Noncovalent Interactions Descriptor Based on the Source Function of Individual Localized Molecular Orbitals in Whole Space, J. Phys. Chem. A (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b08774

2506 Suong T. Nguyen, Thomas L. Ellington, Katelyn E Allen, et al., Systematic Experimental and Computational Studies of Substitution and Hybridization in Solid-State Halogen Bonded Assemblies, Cryst. Growth Des. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.8b00398

2507 Yini Zuo, Na Yang, Xunkun Huang, et al., Mechanism and Origins of Stereoinduction in Asymmetric Friedel-Crafts Alkylation Reaction of Chalcone Catalyzed by Chiral N, N'-Dioxide-Sc(III) Complex, J. Org. Chem. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.joc.8b00387

2508 Yanfei Hu, Guangfu Ji, Yachuan Yao, et al., Geometrical Structures and Electronic Properties of Ga6 and Ga5X (X = B, C, N, O, F, Al, Si, P, S, Cl) Clusters, Materials, 11, 552 (2018) http://www.mdpi.com/1996-1944/11/4/552

2509 Cong Huang, Hongbin Lv, Chen Zuo, et al., Selective extraction of plutonium(IV) over uranium(VI), americium(III), europium(III) and zirconium(IV) with bidentate O-phenoxydiamide ligands: experimental and theoretical study, J. Radioanal. Nuc. Chem. (2018) https://link.springer.com/article/10.1007/s10967-018-5836-y

2510 W. Taouali, Mark E. Casida, Ala Aldin M.H.M. Darghouth, K. Alimi, Theoretical design of new small molecules with a low band-gap for organic solar cell applications: DFT and TD-DFT study, Comput. Mater. Sci., 150, 54 (2018) https://www.sciencedirect.com/science/article/pii/S0927025618301915

2511 Xiaodong Li, Zhe Xu, Xiang Yan, et al., Quantum Chemical Study on Effects of Intermolecular Interactions in FOX-7 Clusters on the Dissociation of FOX-7, Chinese J. Energ. Mater., 26, 218 (2018) http://www.energetic-materials.org.cn/publish_article/2018/3/2017123.htm

2512 adam szukalski, Awatef Ayadi, Karolina Haupa, All‐Optical Switching and Two‐States Light Controlled Coherent‐Incoherent Random Lasing in Thiophene Based Donor Acceptor, ChemPhysChem (2018) https://onlinelibrary.wiley.com/doi/pdf/10.1002/cphc.201800136

2513 Dandan Chen, Ting Shen, Ke An, Jun Zhu, Adaptive aromaticity in S0 and T1 states of pentalene incorporating 16 valence electron osmium, Communications Chemistry, 1 (2018) https://www.nature.com/articles/s42004-018-0018-y

2514 Yu Gao, Haichao Liu, Shitong Zhang, et al., Excimer Formation and Evolution of Excited State Property in Discrete Dimeric Stacking of Anthracene Derivative: A Computational Investigation, Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp00834e#!divAbstract

2515 Yangyang Hu, Xiaodong Xu, Yingjie Jiang, et al., Double-Helix PnLin Chains: Novel Potential Nonlinear Optical Materials, Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp01116h#!divAbstract

2516 Mahdi Abbasi, Ebrahim Nemati-Kande, Mohsen Doust Mohammadi, Doping of the first row transition metals onto B12N12 nanocage: A DFT study, Comput. Theor. Chem. (2018) https://www.sciencedirect.com/science/article/pii/S2210271X18301269

2517 Fatemeh Bakhshi, Nafiseh Farhadian, Co-doped graphene sheets as a novel adsorbent for hydrogen storage: DFT and DFT-D3 correction dispersion study, Int. J. Hydrogen Energ. (2018) https://www.sciencedirect.com/science/article/pii/S0360319918306888

2518 Esther Heid, Andras Szabadi, Christian Schröder, Quantum mechanical determination of atomic polarizabilities of ionic liquids, Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp01677a#!divAbstract

2519 Neda SamieiSoofi, Karim Zare, Majid Monajjemi, Study of Gilan’s environmental plants & natural products as anti-cancer drugs: S-NICS method, Ukrainian Journal of Ecology, 8, 217 (2018) http://www.ojs.mdpu.org.ua/index.php/biol/article/download/_330/3040 doi: 10.15421/2018_330

2520 Zhilin Yang, Junxiang Chen, Young Zhou, et al., Understanding Hydrogen Transfer Mechanism for the Biodegradation of 2,4,6-Trinitrotoluene Catalyzed by Pentaerythritol Tetranitrate Reductase: Molecular Dynamics Simulation, Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp00345a#!divAbstract

2521 Dan Luo, Jinyun Li, Yan Zhang, et al., Electronic structure and hydrogen storage properties of Li–decorated single layer blue phosphorus, Int. J. Hydrogen Energ. (2018) https://www.sciencedirect.com/science/article/pii/S0360319918309054

2522 Hui Li, Jianhui Han, Huifang Zhao, et al., Investigation of the Intermolecular Hydrogen Bonding Effects on the Intramolecular Charge Transfer Process of Coumarin 340 in Tetrahydrofuran Solvent, Int. Clust. Sci. (2018) https://link.springer.com/article/10.1007/s10876-018-1371-9

2523 Benson Joseph, Subrat Kumar Barik, Rongala Ramalakshmi, et al., Chemistry of Triple-Decker Sandwich Complexes Containing Four-Membered Open B2E2 Ring (E = S or Se), Eur. J. Inorg. Chem. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/ejic.201800371

2524 Soudeh Safari, Karim Zare, Majid Monajjemi, The Anti-Skin-Cancer Simulation of SWBNNTs Binding with Thymine Dimer Damage, International Journal of Research in Pharmacy and Biosciences (2018) http://ijrpb.org/papers/v5-i1/4.pdf

2525 Dipali N. Lande, Shridhar P. Gejji, Exploring Chimeric Calix[4]tetrolarene Molecular Scaffolds: Theoretical Investigations, J. Phys. Chem. A (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.8b01686

2526 Chang-qing Chu, Li Dang, Esterification of Aryl and Alkyl Amides Enabled by Tailor-Made and Proposed Nickle Catalyst: Insights from Theoretical Investigation, J. Org. Chem. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.joc.8b00160

2527 Jean'ne M. Shreeve, Yonxing Tang, Chunlin He, et al., Energetic functionalized azido/nitro imidazole fused 1,2,3,4-tetrazine, Eur. J. Org. Chem. (2018) https://onlinelibrary.wiley.com/doi/pdf/10.1002/ejoc.201800347

2528 Donghai Yu, Chunying Rong, Tian Lu, et al., Aromaticity Study of Benzene-Fused Fulvene Derivatives Using the Information-Theoretic Approach in Density Functional Reactivity Theory, Acta Phys. -Chim. Sin., 34, 639 (2018) http://www.whxb.pku.edu.cn/article/2018/1000-6818/WHXB20180605.shtml

2529 Donglin Li, Yonggang Yang, Chaozheng Li, Yufang Liu, Unveiling the mechanism of the promising two-dimensional photoswitch — Hemithioindigo, Spectrochim. Acta A, 200, 1 (2018) https://www.sciencedirect.com/science/article/pii/S1386142518303226

2530 Afshan Mohajeri, Azadeh Yeganeh Jabri, The Evolution of Electronic and Magnetic Properties of the Chain and Sheet Assemblies Based on Planar Tetracoordinate Carbon C2Al4(CH3)8, J. Phys. Chem. A (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.8b01599

2531 Yiyu Wang, Zhihui Niu, Qi Zheng, et al., Zn-based eutectic mixture as anolyte for hybrid redox flow batteries, Sci. Rep. (2018) https://www.nature.com/articles/s41598-018-24059-x

2532 Chuang Yao, Cheng Peng, Yezi Yang, et al., Elucidating the Key Role of Fluorine in Improving the Charge Mobility of Electron Acceptor for Non-fullerene Organic Solar Cells by Multiscale Simulations, J. Mater. Chem. C (2018) http://pubs.rsc.org/en/content/articlelanding/2018/tc/c8tc01315b#!divAbstract

2533 Xuejing Kang, Chunjiang Liu, Shaojuan Zeng, et al., Prediction of Henry's law constant of CO2 in ionic liquids based on SEP and Sσ-profile molecular descriptors, J. Mol. Liq. (2018) https://www.sciencedirect.com/science/article/pii/S0167732217359019

2534 Bin Zhou, Zhubin Hu, Yanrong Jiang, et al., Benchmark study of ionization potentials and electron affinities of armchair single-walled carbon nanotubes using density functional theory, J. Phys. Condens. Mat. (2018) http://iopscience.iop.org/article/10.1088/1361-648X/aabd18/meta

2535 Ji-Yu Tang, Jia-Sheng Shen, Lei Chen, et al., Investigation of carbon monoxide catalytic oxidation on vanadium-embedded graphene, Monatshefte für Chemie - Chemical Monthly (2018) https://link.springer.com/article/10.1007/s00706-018-2181-3

2536 Mingxing Zhang, Jing Zhang, Jun Yin, et al., Anodic Electrochemistry of Mono- and Dinuclear Aminophenylferrocene and Diphenylaminoferrocene Complexes, Dalton Trans. (2018) http://pubs.rsc.org/en/content/articlelanding/2018/dt/c8dt00584b#!divAbstract
2537 Piotr Matczak, Theoretical study of Sn adsorbed on the MgO(100) surface with defects, Comptes Rendus Chimie (2018) https://www.sciencedirect.com/science/article/pii/S1631074818300833

2538 Santiago Aparicio, Cafer T. Yavuz, Mert Atilhan, Molecular Insights into Benzimidazole‐Linked Polymer Interactions with Carbon Dioxide and Nitrogen, ChemistrySelect (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/slct.201800253

2539 M. Saeed Mirzaei, Avat Arman Taherpour, Tautomeric preferences of the cis and trans isomers of axitinib, Chem. Phys. (2018) https://www.sciencedirect.com/science/article/pii/S0301010417309266

2540 Bing Bai, Hui Bai, Haojie Cao, et al., Insight into the mechanism of methanol assistance with syngas conversion over partially hydroxylated γ-Al2O3 (110D) surface in slurry bed, Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp02000k

2541 Taoxiang Sun, Chao Xu, Xiaofeng Xie, et al., Quantum Chemistry Study on the Extraction of Trivalent Lanthanide Series by Cyanex301: Insights from Formation of Inner- and Outer-Sphere Complexes, ACS Omega, 3, 4070 (2018) https://pubs.acs.org/doi/full/10.1021/acsomega.8b00359

2542 Jun-Fei Wang, Yuhang Yao, Yingying Ning, et al., Design of Rigid Cyclic Tripyrrins: The Importance of Intermolecular Interactions on Aggregation and Luminescence, Org. Chem. Front. (2018) http://pubs.rsc.org/en/content/articlehtml/2018/qo/c8qo00313k

2543 Saied M. Soliman, Assem Barakat, Mohammad Shahidul Islam, Hazem A. Ghabbour, Synthesis, Crystal Structure and DFT Studies of a New Dinuclear Ag(I)-Malonamide Complex, Molecules, 23, 888 (2018) http://www.mdpi.com/1420-3049/23/4/888/htm

2544 Valeria K. Burianova, Dmitrii S. Bolotin, Alexander S. Mikherdov, et al., Mechanism of Generation of closo-Decaborato Amidrazones. Intramolecular Non-covalent B–H•••π(Ph) Interaction Determines Stabilization of the Configuration around the Amidrazone C=N Bond, New J. Chem. (2018) http://pubs.rsc.org/en/content/articlehtml/2018/nj/c8nj01018h

2545 C. Paz, M. Heydenreich, B. Schmidt, N. Vadra, R. Baggio, Three new di­hydro-β-agaro­furan sesquiterpenes from the seeds of Maytenus boaria, Acta Cryst., C74 (2018) https://scripts.iucr.org/cgi-bin/paper%3Flg3223

2546 Shuangfei Zhu, Shuhai Zhang, Ruijun Gou, Gang Han, Theoretical Investigation on the Intermolecular Interactions of 3, 4-Dinitropyrazole/Hexaazaisowurtzitane, Chinese J. Energ. Mater., 26, 201 (2018) http://www.energetic-materials.org.cn/publish_article/2018/3/2017130.htm

2547 Li Chen, Yi He, Qiangbin Yang, et al., A Glycine Derivative as Corrosion Inhibitor for Carbon Steel in 3.5 wt% NaCl solution: The combined Experimental and Theoretical Calculation, Int. J. Electrochem. Sci., 13, 4640 (2018) http://www.electrochemsci.org/papers/vol13/130504640.pdf

2548 Ina Oestroem, Alexandre Osmar Ortolan, Felipe Silveira de Souza Schneider, et al., The Quest for Insight into Ultra Short CH...π Proximities in Molecular "Iron Maidens", J. Org. Chem. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.joc.8b00461

2549 Jun Chen, Licheng Miao, Luojia Liu, et al., Structure-electrochemical property relationship of quinone electrodes for lithium-ion batteries, Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp00597d#!divAbstract

2550 Virginia San Nacianceno, Lourdes Ibarlucea, Claudio Mendicute-Fierro, et al., Secondary Oxide Phosphines to Promote Tandem Acyl–Alkyl Coupling/Hydrogen Transfer to Afford (Hydroxyalkyl)rhodium Complexes. Theoretical and Experimental Studies, Inorg. Chem. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.8b00320

2551 Jean'ne M. Shreeve, Yongxing Tang, Chunlin He, et al., Ring Closure of Polynitroazoles via an N,N’-Alkylene Bridge: Towards High Thermally Stable Energetic Compounds, J. Mater. Chem. A (2018) http://pubs.rsc.org/en/content/articlelanding/2018/ta/c8ta02704h#!divAbstract

2552 Nannan Liu, Jian Wang, Theoretical Studies on Aromaticity of Spiro Metallaaromatics of (C10H10M)2‒(M=Ni, Pd, Pt), Chem. Res. Chin. Univ. (2018) https://link.springer.com/article/10.1007/s40242-018-7354-4

2553 Taotao Lu, Jin-Yun Wang, Lin-Xi Shi, et al., Synthesis, structures and luminescent properties of amine-bis(N-heterocyclic carbene) copper(I) and silver(I) complexes, Dalton Trans. (2018) http://pubs.rsc.org/en/content/articlehtml/2018/dt/c8dt00599k

2554 Xiangpeng Kong, Lei Cai, Jianzhong Fan, Lili Lin, Structure-property relationship of phosphine oxide based thermally activated delayed fluorescence molecules: First-principles study, Org. Elect., 59, 7 (2018) https://www.sciencedirect.com/science/article/pii/S1566119918301964

2555 Jiu-Yu Zhan, Ke Ma, Qing-Chuan Zheng, et al., Exploring the Interactional Details between Aldose Reductase (AKR1B1) and 3-Mercapto-5H-1,2,4-triazino[5,6-b]indole-5-acetic Acid through Molecular Dynamics Simulations, J. Biomol. Struct. Dyn. (2018) https://www.tandfonline.com/doi/abs/10.1080/07391102.2018.1465851

2556 Qi Yuan, Dimitrios Toroz, Nathan Kidley, Ian R. Gould, Mechanism of Photoinduced Triplet Intermolecular Hydrogen Transfer between Cycloxydim and Chlorothalonil, J. Phys. Chem. A (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b12523

2557 Xiang-He Kong, Qunyan Wu, Cong-Zhi Wang, et al., Insight into the Extraction Mechanism of Am(III) over Eu(III) with Pyridylpyrazole: A Relativistic Quantum Chemistry Study, J. Phys. Chem. A (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.8b00177

2558 Huan Zhong, Jiangcai Yuan, Xijiao Mu, et al., Physical mechanism on photoinduced intermolecular charge transfer enhanced by florescence resonance energy transfer, Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp01496e#!divAbstract

2559 Kaushik Hatua, Avijit Mondal, Prasanta K. Nandi, Static second hyperpolarizability of inverse sandwich compounds (M1-C5H5-M2) of alkali (M1=Li, Na, K) and alkaline earth metals (M2= Be, Mg, Ca), Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp01210e

2560 Bennett J. Eleazer, Mark D. Smith, Alexey A. Popov, Dmitry V. Peryshkov, Expansion of the (BB)[double bond splayed left]Ru metallacycle with coinage metal cations: formation of B–M–Ru–B (M = Cu, Ag, Au) dimetalacyclodiboryls, Chem. Sci., 9, 2601 (2018) http://pubs.rsc.org/en/Content/ArticleLanding/2018/SC/C8SC00190A#!divAbstract

2561 Shuang Liu, Yan-Zhen Ma, Yun-Fan Yang, Excited state intramolecular proton transfer mechanism of o-hydroxynaphthyl phenanthroimidazole, Chin. Phys. B, 27, 023103 (2018) http://cpb.iphy.ac.cn/article/2018/1924/cpb_27_2_023103.html

2562 Zhengguo Huang, Xiaohong Wang, Jingbo Zhang, et al., An ab initio study on coinage atom-inserted cyanide/isocyanide: XMCN/XMNC (M = coinage atoms; X = halogen), RSC Adv., 8, 14705 (2018) http://pubs.rsc.org/en/content/articlehtml/2018/ra/c8ra00397a

2563 Vahhab Fattahi Mehr, Farhad Khamchin Moghadam, Hadi Khatami Mashhadi, Theoretical Study of Relation among Structural Parameter and Water Decontamination Behaviors of some Drugs in Presence of Carbon Nanotube, Journal of Chemical Health Risks, 8, 75 (2018) http://www.jchr.org/index.php/JCHR/article/viewFile/828/717

2564 Warren Tomlinson, Joseph Hooper, Curtis Johnson, David Morris, Topology and Equilibrium Analysis of the Monovalent Aluminum Compound Al₄Cp*Ph₄, Z. anorg. allg. Chem. (2018) https://onlinelibrary.wiley.com/doi/epdf/10.1002/zaac.201800135

2565 Li‐Na Wu, Shao‐Yi Wu, Xu‐Sheng Liu, et al., Defect Structures, Electronic Properties, UV–Vis, and EPR Parameters for Rh2+ Centers in LiD: A DFT Study, Phys. Status Solidi B, 1800026 (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/pssb.201800026

2566 Farhad Jahantigh, S.M. Bagher Ghorashi, Amin Rezaei Belverdi, A first principle study of benzimidazobenzophenanthrolin and tetraphenyldibenzoperiflanthene to design and construct novel organic solar cells, Physica B (2018) https://www.sciencedirect.com/science/article/pii/S0921452618302990

2567 Qiao-Zhi Li, Jia-Jia Zheng, Ling He, et al., La‒La bonded dimetallofullerenes [La2@C2n]−: species for stabilizing C2n (2n = 92‒96) besides La2C2@C2n, Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp01371c#!divAbstract

2568 Wen-Qi Chen, Min Fu, Hai-Yan Wang, et al., Ab initio investigation of the lower-energy candidate structures for (H2O)10+ water cluster, Struct. Chem. (2018) https://link.springer.com/article/10.1007%2Fs11224-018-1109-1

2569 Yun Li, Jiao-jiao Liang, Hong-cheng Li, et al., The role of fluorine-substitution on the pi-bridge in constructing effective thermally activated delayed fluorescence molecules, J. Mater. Chem. C (2018) http://pubs.rsc.org/en/content/articlehtml/2018/tc/c8tc01158c

2570 Sadegh Kaviani, Mohammad Izadyar, The possibility of iron chelation therapy in the presence of different HPOs; a molecular approach to the non-covalent interactions and binding energies, J. Mol. Struct., 1166, 448 (2018) https://www.sciencedirect.com/science/article/pii/S0022286018305131

2571 Pinwen Huang, Congzhi Wang, Qunyan Wu, et al., Understanding Am3+/Cm3+ separation with H4TPAEN and its hydrophilic derivatives: A quantum chemical study, Phys. Chem. Chem. Phys., (2018) http://pubs.rsc.org/en/content/articlelanding/2018/cp/c7cp08441b#!divAbstract

2572 Yamina A. Dávila, Matías I. Sancho, María C. Almandoz, Estela Gasull, Spectroscopic and Electronic Analysis of Chelation Reactions of Galangin and Related Flavonoids with Nickel(II), J. Chem. Eng. Data, (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jced.7b01058

2573 Caibin Zhao, Lingxia Jin, Hongguang Ge, et al., Improvement of photovoltaic performances by optimizing π-conjugated bridge for the C217-based dyes: A theoretical perspective, J. Photochem. Photobiol. A, 360, 137 (2018) https://www.sciencedirect.com/science/article/pii/S1010603018302557

2574 Jiří Pinkasa, Karel Macha, Jiří Kubišta, et al,. Insertion of 1-t-butylpropyne into singly tucked-in permethyltitanocene. Synthesis, crystal structure of product and transition-state geometry, J. Mol. Struct. (2018) https://www.sciencedirect.com/science/article/pii/S0022286018305210

2575 Zhisheng Gao, Keiko Sasaki, Xinhong Qiu, Structural memory effect of Mg-Al and Zn-Al layered double hydroxides in the presence of different natural humic acids: Process and mechanism, Langmuir (2018) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.8b00059

2576 Morteza Vatanparast, Zahra Shariatinia, AlN and AlP doped graphene quantum dots as novel drug delivery systems for 5-fluorouracil drug: Theoretical studies, J. Fluorine Chem. (2018) https://www.sciencedirect.com/science/article/pii/S0022113917305092

2577 Priyanka Singh, Prabaharan, A., Hilal Ahmad, Islam, S. S., SPECTROSCOPIC (FT-IR, FT-RAMAN AND UV-VIS) STUDY, HOMO-LUMO, NBO AND MOLECULAR DOCKING ANALYSIS OF ALKYLATING AGENT: BIS-CHLOROETHYLNITROSOUREA, Int. J. Curr. Res. (2018) http://www.gmferd.com/journalcra.com/sites/default/files/29024.pdf

2578 Miqueu Karinne, Stephane Labat, Eric-Daiann Sosa Carrizo, Jean-Marc Sotiropoulos, Short‐lived orthobenzyne complexes with early transition metals of group IV. First direct characterization and electronic cartography by coupling FVT/ UV‐PES and calculations, Eur. J. Inorg. Chem. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/ejic.201800458

2579 Chang-Chun Ding, Shao-Yi Wu, Yong-Qiang Xu, et al., DFT studies for three Cu(II) coordination polymers: Geometrical and electronic structures, g factors and UV–visible spectra, Chem. Phys., 508, 20 (2018) https://www.sciencedirect.com/science/article/pii/S030101041830288X

2580 Wenli Zou, Ziyu Cai, Jiankang Wang, Kunyu Xin, An Open Library of Relativistic Core Electron Density Function for the QTAIM Analysis with Pseudopotentials, J. Comput. Chem. (2018) https://onlinelibrary.wiley.com/doi/10.1002/jcc.25214

2581 Abhranil De, Anita Sahu, Suvendu Paul, et al., Structural and luminescent properties of a new 1D Cadmium(II) coordination polymer: A combined effort with experiment & theory, J. Mol. Struct. (2018) https://www.sciencedirect.com/science/article/pii/S0022286018305313

2582 JunGang Deng, Tao Li, Gaoxing Su, et al., Co(III) complexes based on α-N-heterocyclic thiosemicarbazone ligands: DNA binding, DNA cleavage, and topoisomerase I/II inhibitory activity studies, J. Mol. Struct., 1167, 33 (2018) https://www.sciencedirect.com/science/article/pii/S0022286018305246

2583 Bishwajit Boruah, Bulumoni Kalita, Exploring Enhanced Hydrogen Adsorption on Ti Doped Al Nanoclusters: A DFT Study, Chem. Phys. (2018) https://www.sciencedirect.com/science/article/pii/S0301010418301289

2584 Orkun Ergürhan, Cemal Parlak, Özgür Alver, Mustafa Şenyel, Conformational and electronic properties of hydroquinone adsorption on C60 fullerenes: Doping atom, solvent and basis set effects, J. Mol. Struct., 1167, 227 (2018) https://www.sciencedirect.com/science/article/pii/S0022286018305428

2585 Sipeng Lin, Chao Xu, Daoling Peng, et al., Study on the Mechanism of Platinum(II)-Catalyzed Asymmetric Ring-opening Addition of Oxabicyclic Alkenes with Arylboronic Acids, Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp01682h

2586 Svatopluk Zeman, Ning Liu, Ahmed K. Hussein, Crystal lattice free volume and thermal decomposition of nitramines, Def. Technol. (2018) https://www.sciencedirect.com/science/article/pii/S2214914718300527

2587 Kaixin Li, Jie Chen, Yibo Yan, et al., Quasi-homogeneous carbocatalysis for one-pot selective conversion of carbohydrates to 5-hydroxymethylfurfural using sulfonated graphene quantum dots, Carbon, 136, 224 (2018) https://www.sciencedirect.com/science/article/pii/S0008622318304482

2588 Saied M. Soliman, Ayman El-Faham, Sobhy E. Elsilk, Muhammad Farooq, Two Heptacoordinated Manganese(II) complexes of giant pentadentate s-triazine bis-Schiff base ligand: Synthesis, crystal structure, biological and DFT studies, Inorg. Chim. Acta (2018) https://www.sciencedirect.com/science/article/pii/S0020169318303311

2589 Yu Zhao, Yunfan Yang, Yanzhen Ma, Yongqing Li, Stimuli-responsive luminescent coumarin thiazole hybrid dye: Mechanism of excited-state intramolecular double proton transfer, J. Lumin. (2018) https://www.sciencedirect.com/science/article/pii/S0022231318301157

2590 Xueding Wang, Yilian Xu, Lu Yang, Synthesis, Spectra, and Theoretical Investigations of 1,3,5-Triazines Compounds as Ultraviolet Rays Absorber Based on Time-Dependent Density Functional Calculations and three-Dimensional Quantitative Structure-Property Relationship, J. Fluoresc. (2018) https://link.springer.com/article/10.1007/s10895-018-2235-2

2591 Peng-Cheng Wang, Yuan-Gang Xu, Qian Wang, et al., Self-assembled energetic coordination polymers based on multidentate pentazole cyclo-N5−, Sci. China Mater. (2018) https://link.springer.com/article/10.1007%2Fs40843-018-9268-0

2592 Mikhail A. Kinzhalov, Svetlana A. Katkova, Elizaveta P. Doronina, et al., Red photo- and electroluminescent half-lantern cyclometalated dinuclear platinum(II) complex, Zeitschrift für Kristallographie - Crystalline Materials (2018) https://www.degruyter.com/view/j/zkri.ahead-of-print/zkri-2018-2075/zkri-2018-2075.xml

2593 Xueli Mu, Yaru Jing, Chengbu Liu, Dongju Zhang, Theoretical study on the effective dehydrochlorination of 1,2-dichloroethane catalyzed by tetraalkylphosphonium chlorides: electrostatically controlled reactivity, New J. Chem. (2018) http://pubs.rsc.org/en/content/articlelanding/2018/nj/c8nj00354h#!divAbstract

2594 Jingxiao Zhang, Lilei Zhang, Yangcheng Xu, et al., Deciphering the binding behavior of flavonoids to the cyclin dependent kinase 6/cyclin D complex, PLoS ONE (2018) http://journals.plos.org/plosone/article%3Fid%3D10.1371/journal.pone.0196651

2595 Gang Ni, Jia-Yuan Li, De-Quan Yu, Belamchinenin A, an unprecedented tricyclic-fused triterpenoid with cytotoxicity from Belamcanda chinensis, Org. Biomol. Chem. (2018) http://pubs.rsc.org/en/Content/ArticleLanding/2018/OB/C8OB00789F#!divAbstract

2596 Bingbing Hou, Peng Peng, Ping Zhang, Cuiping Zhai, Experimental and Theoretical Study on the Interaction of P-Aminophenol Hydrochloride with H2O, Zeitschrift für Physikalische Chemie (2018) https://www.degruyter.com/view/j/zpch.ahead-of-print/zpch-2018-1129/zpch-2018-1129.xml

2597 Marcelo Goulart, Martin Kuhn, Paul Martini, et al., Highly Stable [C60AuC60]+/– Dumbbells, J. Phys. Chem. Lett., 9, 2703 (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.8b01047

2598 Hang Yin, Ying Shi, Theoretical investigation on the excited state intramolecular proton coupled charge transfer phenomenon for a novel fluorophore, J. Phys. Org. Chem. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.3856

2599 Chandrabhan Verma, Taiwo W Quadri, Lukman O. Olasunkanmi, et al., Gravimetric, Electrochemical, Surface Morphology, DFT and Monte Carlo Simulation Studies on Three N-Substituted 2-Aminopyridine Derivatives as Corrosion Inhibitors of Mild Steel in Acidic Medium, J. Phys. Chem. C (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b02740

2600 Xin Chen, Chiming Wang, Yuxiang Chen, et al., Vibrational spectra of alkylamino substituted phthalocyanine compounds: Density functional theory calculations, J. Porphyrins Phthalocyanines (2018) https://www.worldscientific.com/doi/abs/10.1142/S1088424618500591

2601 Ming Zheng, Peng-Li Wang, Si-Wei Zhao, et al., Cellulose nanofiber induced self-assembly of zinc oxide nanoparticles: theoretical and experimental study on interfacial interaction, Carbohyd. Polym. (2018) https://www.sciencedirect.com/science/article/pii/S0144861718305393

2602 Bei Jiang, Chenyang Zhao, Xiaowen Ning, et al., Using Simple Fused‐Ring Thieno[2,3‐d]pyrimidine to Construct Orange/Red Ir(III) Complexes: High‐Performance Red Organic Light‐Emitting Diodes with EQEs up to Nearly 28%, Adv. Opt. Mater. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.201800108

2603 Ali Rezaei Belverdi, Mohammad (Behdad) Jamshidi, Avat (Arman) Taherpour, Morteza Jamshidi, Novel donor-acceptor non-fullerene metal-organic solar cells: A first DFT and TD-DFT study, Phys. B (2018) https://www.sciencedirect.com/science/article/pii/S0921452618303296

2604 Xiao-Jing Guo, Cheng Li, Jiang-Tao Hu, et al., A density functional theory study on the interaction between UO22+ and the carbamoylphosphoramidic acid ligand for uranium extraction from seawater, Nuc. Sci. Tech., 29, 90 (2018) https://link.springer.com/article/10.1007/s41365-018-0422-0

2605 Yan Lin, Yun Liu, Qingwei Peng, et al., Calculation of Structural Parameters and Frontier Orbital of Cucurbituril (5-10) with Density Functional Theory, Chin. J. Comput. Phys. (2018) http://www.cjcp.org.cn/CN/abstract/abstract3468.shtml

2606 Yuqing Ni, Yong Pan, Jiandu Zhang, et al., Theoretical study on reaction mechanism of thermal decomposition of dialkyl peroxides, Comput. Theor. Chem. (2018) https://www.sciencedirect.com/science/article/pii/S2210271X18301671

2607 Yuefei Zhang, Haibing Wang, Ningjie Sun, Ruan Chi, Experimental and computational study on mechanism of dichromate adsorption by ionic liquid-bonded silica gel, Sep. Purif. Technol. (2018) https://www.sciencedirect.com/science/article/pii/S1383586618303307

2608 Yan-Zhen Ma, Yun-Fan Yang, Wei Shi, et al., The order of multiple excited state proton transfer in ternary complex of norharmane and acetic acids, Spectrochim. Acta A (2018) https://www.sciencedirect.com/science/article/pii/S1386142518304256

2609 Chengxi Zhao, Yunxiang Lu, Zhengdan Zhu, Honglai Liu, A Theoretical Exploration of Halogen Bonding Interactions in the Complexes of Novel Nitroxide Radical Probes and Comparison with Hydrogen Bonds, J. Phys. Chem. A (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.8b03385

2610 Guanghua Ren, Qingchi Meng, Jinfeng Zhao, Tianshu Chu, Zwitterions of the excited 4-([2,2′-bipyridine]-4-yl) phenol photoacid molecules: Formation and fluorescence, J. Mol. Liq., 264, 48 (2018) https://www.sciencedirect.com/science/article/pii/S0167732218312194

2611 Hua Zhang, Hongyan Xiao, Zhuo Chen, et al., Improved electro-optical property by introducing stronger acceptor to thermal stable chromophores using modified julolidine as donor, Dyes Pigments (2018) https://www.sciencedirect.com/science/article/pii/S0143720818304649

2612 Diego Cortés‐Arriagada, Paulina Dreyse, Felipe Salas, Iván González, Insights into the luminescent properties of anionic cyclometalated iridium(III) complexes with ligands derived from natural products, Int. J. Quantum Chem. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25664

2613 A. Keerthi, A. K. Geim, A. Janardanan, et al., Ballistic molecular transport through two-dimensional channels, Arxiv (2018) https://arxiv.org/ftp/arxiv/papers/1805/1805.05835.pdf

2614 Keunhong Jeong, Joongmoo Shim, Woo Young Chung, et al., Diisopropyl fluorophosphate (DFP) degradation activity using transition metal–dipicolylamine complexes, Appl. Organomet. Chem. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.4383

2615 Yeljair Monascal, Loriett Cartaya, Álvaro Álvarez-Aular, et al., The ion pair mechanism in the thermal deamination of primary amines catalyzed by HBr in the gas phase: DFT and AIM analysis, Chem. Phys. Lett, 703, 117 (2018) https://www.sciencedirect.com/science/article/pii/S0009261418303798?via%3Dihub

2616 Wenhui Zhong, Yuxia Liu, Mingsen Deng, et al., C2N-Supported Single Metal Ion Catalyst for HCOOH Dehydrogenation, J. Mater. Chem. A (2018) http://pubs.rsc.org/en/content/articlehtml/2018/ta/c8ta02299b

2617 Linlin Jia, Lu Jin, Kai Yuan, et al., High-performance Exciplex-type Host for Multicolor Phosphorescent Organic Light Emitting Diodes with Low Turn-on Voltages, ACS Sustainable Chem. Eng. (2018) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.8b01155

2618 Christian M. Legaspi, Regan E. Stubbs, Md. Wahadoszamen, et al., Rigidity and Polarity Effects on the Electronic Properties of Two Deep Blue Delayed Fluorescence Emitters, J. Phys. Chem. C (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b12025

2619 Anton V. Rozhkov, Alexander S. Novikov, Daniil M. Ivanov, et al., Structure-directing Weak Interactions with 1,4-Diiodotetrafluorobenzene Convert 1D-Arrays of [MII(acac)2] Species into 3D-Networks, Cryst. Growth Des. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.8b00408

2620 Chinnasamy Kalaiarasi, Pachamuthu Sangeetha, Mysore S. Pavan, Poomani Kumaradhas, Crystal structure and theoretical charge density studies of dilantin molecule, J. Mol. Struct. (2018) https://www.sciencedirect.com/science/article/pii/S0022286018305908

2621 Mengyue Xiao, Yongping Tian, Shaohui Zheng, An insight into the relationship between morphology and open circuit voltage/electronic absorption spectrum at donor-acceptor interface in boron subphthalocyanine chloride/C70 solar cell: A DFT/TDDFT exploration, Org. Elect. (2018) https://www.sciencedirect.com/science/article/pii/S156611991830243X

2622 Yu Zhang, Jie Huang, Lei Qiao, et al., Investigations based on non-covalent interactions in 1-(4-chloromethylbenzoyl)-3-(4, 6-di-substituted pyrimidine-2-yl)thioureas: Synthesis, characterizations and quantum chemical calculations, J. Mol. Struct. (2018) https://www.sciencedirect.com/science/article/pii/S0022286018306276

2623 Zhaoxu Wang, Yi Liu, Baishu Zheng, et al., A theoretical investigation on Cu/Ag/Au bonding in XH2P⋯MY(X = H, CH3, F, CN, NO2; M = Cu, Ag, Au; Y = F, Cl, Br, I) complexes, J. Chem. Phys., 148, 194106 (2018) https://aip.scitation.org/doi/abs/10.1063/1.5027605

2624 Mªdel Mar Ríos Gutiérrez, Unraveling [3+2] Cycloaddition Reactions Through the Molecular Electron Density Theory, Universitat de València, PhD dissertation (2018) http://roderic.uv.es/handle/10550/65482

2625 Hua-Ming Xiao, Wen-Jing Cai, Tian-Tian Ye, et al., Spatio-temporal profiling of abscisic acid, indoleacetic acid and jasmonic acid in single rice seed during seed germination, Anal. Chim. Acta (2018) https://www.sciencedirect.com/science/article/pii/S0003267018306755

2626 Hui-Ying Wang, Li-Xue Jing, Hong-Qiang Wang, et al., Improving the NLO response of bis-cyclometalated iridium(Ⅲ) complexes by modifying ligands: A DFT study, J. Organomet. Chem., 869, 18 (2018) https://www.sciencedirect.com/science/article/pii/S0022328X18303887

2627 V.S. Anithaa, S. Vijayakumar, Effect of side chain edge functionalization in pristine and defected graphene-DFT study, Comput. Theor. Chem., 1135, 34 (2018) https://www.sciencedirect.com/science/article/pii/S2210271X1830166X

2628 Liangchun Li, Rongqin Sun, Renlin Zheng, et al., A Computational Mechanistic Study of the Chemoselectivity and Enantioselectivity in the 1,4‐Addition Reaction Catalyzed by a Rh Complex of Sulfinyl Phosphine, Eur. J. Org. Chem. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/ejoc.201800119

2629 THIAGO SAMPAIO CASTRO, Modelagem Quântica da Produção de PVC Catalisada por Organometálicos, Universidade de Brasília, master dissertation (2018) http://repositorio.unb.br/bitstream/10482/31921/1/2018_ThiagoSampaioCastro.pdf

2630 Qiang Zhao, Substituent effect of the stacking interaction between carbon monoxide and benzene, J. Mol. Model., 24, 136 (2018) https://link.springer.com/article/10.1007/s00894-018-3674-z

2631 Debajit Dutta, Sanjib Chetry, Anshuman Gogoi, et al., Supramolecular Association Involving Anion–π Interactions in Cu(II) Coordination Solids: Experimental and Theoretical Studies, Polyhedron (2018) https://www.sciencedirect.com/science/article/pii/S0277538718302778

2632 Yin Hang, Shi Ying, Theoretical investigation on the excited state intramolecular proton transfer in Me2N substituted flavonoid by the time-dependent density functional theory method, Chin. Phys. B (2018) http://cpb.iphy.ac.cn/article/2018/1940/cpb_27_5_058201.html

2633 Xiaohong Yuan, Kun Luo, Nan Liu, et al., Cluster-model DFT simulation for infrared spectra of triazine-based molecular crystals, Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp01550c

2634 Yongsheng Zhao, Mingguang Pan, Xuejing Kang, et al., Gas separation by ionic liquids: A theoretical study, Chem. Eng. Sci. (2018) https://www.sciencedirect.com/science/article/pii/S0009250918303415

2635 Wenjuan Wang, Xiehuang Sheng, Shaolong Zhang, et al., Theoretical Insights into the Structural and Fluorescence Properties of DNA Containing Fluorescent Nucleobases, Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp02295j#!divAbstract

2636 LanQin Chai, Qi Hu, KongYan Zhang, et al., X‐ray structures, spectroscopic, electrochemical, thermal, antibacterial, and DFT studies of two nickel(II) and cobalt(III) complexes constructed from a new quinazoline‐type ligand, Appl. Organomet. Chem. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.4426

2637 Shanti G. Patra, Lewis acidity of benzene in half-sandwich ruthenium arene complex. A computational study, Comput. Theor. Chem., 1136, 34 (2018) https://www.sciencedirect.com/science/article/pii/S2210271X18301853

2638 Sheng-Jie Lu, Structures and bonding properties of PdnC2−/0 (n = 1–7) clusters, Chem. Phys. Lett. (2018) https://www.sciencedirect.com/science/article/pii/S0009261418304408

2639 Alexander S. Mikherdov, Mikhail A. Kinzhalov, Alexander S. Novikov, et al., Ligation-Enhanced π-Hole···π Interactions Involving Isocyanides: Effect of π-Hole···π Noncovalent Bonding on Conformational Stabilization of Acyclic Diaminocarbene Ligands, Inorg. Chem. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.8b01027

2640 Pabitra B. Chatterjee, M Raju, Kalyanashis Jana, et al., Instant Detection of Hydrogen Cyanide Gas and Cyanide Salts in Solid Matrices and Water by the Cu(II) and Ni(II) Complexes of Intramolecularly Hydrogen Bonded Zwitterions, Chem. Eur. J. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201800894

2641 Guangyao Zhou, A Quantum Chemistry Study of the Chemical Bond (2), Journal of Advances in Physical Chemistry, 7, 95 (2018) https://www.hanspub.org/journal/PaperInformation.aspx?paperID=25167

2642 Pei-Pei Zhao, Yong-Cheng Wang, Yi-Ming Jia, Yang Sheng, Theoretical investigation on the gas phase decomposition of ethyl acetate by Ni+, Struct. Chem. (2018) https://link.springer.com/article/10.1007/s11224-018-1125-1

2643 Ibon Alkorta, M. Merced Montero-Campillo, Jose Elguero, et al., Complexes between neutral oxyacid beryllium salts and dihydrogen: a possible way for hydrogen storage? Dalton Trans. (2018) http://pubs.rsc.org/en/content/articlehtml/2018/dt/c8dt01679h

2644 Haichao Liu, Yuxiang Dai, Yu Gao, et al., Monodisperse π–π Stacking Anthracene Dimer under Pressure: Unique Fluorescence Behaviors and Experimental Determination of Interplanar Distance at Excimer Equilibrium Geometry, Adv. Opt. Mater. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.201800085

2645 Chao Wang, Yizhong Yuan, The Influence of the Aggregation on the Third-order Nonlinear Optical Property of the π-Conjugated Chromophores: the Case of Cyanine Dyes, Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp00770e#!divAbstract

2646 M.A. Neelakantan, C. Balakrishnan, K. Balamurugan, S.S. Mariappan, Zinc(II)‐N2O2 ligation complex‐based DNA/protein binder and cleaver having enhanced cytotoxic and phosphatase activity, Appl. Organomet. Chem. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.4400

2647 Morteza Vatanparast, Zahra Shariatinia, Computational studies on the doped graphene quantum dots as potential carriers in drug delivery systems for isoniazid drug, Struct. Chem. (2018) https://link.springer.com/article/10.1007/s11224-018-1129-x

2648 Karol A. Biernacki, Emilia Kaczkowska, Piotr Bruździak, Aqueous solutions of NMA, Na2HPO4, and NaH2PO4 as models for interaction studies in phosphate–protein systems, J. Mol. Liq. (2018) https://www.sciencedirect.com/science/article/pii/S0167732218316878

2649 Alka Devi, Vikas D. Ghule, Theoretical investigation of tetrazine-3,6diyl)dihydrazinecarboxamide based high-nitrogen containing energetic macromolecules, J. Theor. Comput. Chem. (2018) https://www.worldscientific.com/doi/pdf/10.1142/S0219633618500281

2650 Ling Liu, Hao Li, Haijie Zhang, et al., The role of nitric acid in atmospheric new particle formation, Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp02719f

2651 S. Krishnan, K. Senthilkumar, Theoretical probe on modified organic dyes for high-performance dye-sensitized solar cell, Curr. Appl. Phys. (2018) https://www.sciencedirect.com/science/article/pii/S156717391830155X

2652 Gengfang Xu, Xiaoxia Wang, Shida Gong, et al., Solvent-Regulated Preparation of Well-intercalated Ti3C2Tx MXene Nanosheets and Application for Highly Effective Electromagnetic Wave Absorption, Nanotechnology (2018) http://iopscience.iop.org/article/10.1088/1361-6528/aac8f6/meta

2653 I.K. Petrushenko, Physical Adsorption of N-containing Heterocycles on Hexagonal Boron Nitride: DFT-D3 Study, J. Nano- Elect. Phys., 10, 02010 (2018) https://jnep.sumdu.edu.ua/en/full_article/2464

2654 Xiu-Qing Zhang, Jiao Nan Yuan, Gurudeeban Selvaraj, et al., Toward low-sensitive and high-energetic cocrystal explosive CL-20/TNT: from intermolecular interactions to structures and properties, Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp01841c

2655 Susmita De, Rinsha C. H., Hanna Thamleena, et al., Roles of Different Amino-acid Residues Towards Binding and Selective Transport of K+-ion Through KcsA K+-ion Channel, Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp01282b

2656 Huimin Guo, Lijuan Zhu, Can Dang, et al., Synthesis and Photophysics Properties of Ruthenium (II) Polyimine Complexes Decorated with Flavin, Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp02358a#!divAbstract

2657 Ji-Feng Yang, Min He, Teng-Fei Wu, et al., Sulfadiazine oxidation by permanganate: Kinetics, mechanistic investigation and toxicity evaluation, Chem. Eng. J., 349, 56 (2018) https://www.sciencedirect.com/science/article/pii/S1385894718308088

2658 Ying Li, Le Yang, Chang Liu, et al., Th-Based Endohedral Metallofullerenes: Anomalous Metal Position and Significant Metal-Cage Covalent Interactions with the Involvement of Th 5f Orbitals, Inorg. Chem. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.8b00866

2659 Mahsa Aliakbarzadeh Roudsary, Majid Monajjemi, Karim Zare, Electron Densities and Cycle-Voltammetry Studies of Calix [n] Arenas in the Solution Aqueous, J. Comput. Theor. Nanosci., 15, 1153 (2018) https://www.ingentaconnect.com/contentone/asp/jctn/2018/00000015/00000004/art00008

2660 Yao-Xiao Zhao, Meng-Yang Li, Rui-Sheng Zhao, et al., Unmasking the Optimal Isomers of Ti2C84: Ti2C2@C82 instead of Ti2@C84, J. Phys. Chem. C (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b02192

2661 Marissa Ringgold, David Rehe, Peter Hrobárik, et al., Thorium Cubanes–Synthesis, Solid-State and Solution Structures, Thermolysis, and Chalcogen Exchange Reactions, Inorg. Chem. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.8b00836

2662 Hamidreza Jalilian, Hossein Aghaei, Majid Monajjemi, Content loaded within last 14 days Chemical and Physical Interaction Between Anodic Material and G/h-BN Sheet/G in the Lithium Ion Batteries, J. Comput. Theor. Nanosci., 15, 1112 (2018) https://www.ingentaconnect.com/contentone/asp/jctn/2018/00000015/00000004/art00005

2663 Xiuxiu Zhao, Guoqiang Zhu, Lingying Jiao, et al., The formation mechanism and extractive desulfurization mechanism of aromatic acid‐based deep eutectic solvents: An experimental and theoretical study, Chem. Eur. J. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201801631

2664 M. Rezazadeh, R. Ghiasi, S. Jamehbozorgi, INFLUENCE OF SOLVENT AND ELECTRIC FIELD ON THE STRUCTURE AND IR, 31P NMR SPECTROSCOPIC PROPERTIES OF A TITANOCENE–BENZYNE COMPLEX, JOURNAL OF APPLIED SPECTROSCOPY, 85, 513 (2018) http://saeed-jamehbozorgi.com/wp-content/uploads/2018/05/Rezazadeh-2018-3.pdf

2665 Alfredo Tlahuice-Flores, Hydrogen Storage on Volleyballene: The Prediction of the Sc20C60H70 Cluster, J. Phys. Chem. C (2018) https://pubs.acs.org/doi/10.1021/acs.jpcc.8b03067

2666 D. V. Ovsyannikov, S. V. Zelentsov, Quantum-Chemical Study of the Oxidative Ability of Nitro Compounds Using Decomposition of Some Simple Amines in the Presence of Triplet Nitromethane as an Example, High Energ. Chem., 52, 217 (2018) https://link.springer.com/article/10.1134/S0018143918030116

2667 L. S. Ang, S. S. M. Fauzi, M. Umi Hanim, et al., M-LEARNING OF ATOMIC ORBITAL OF ELEMENTS IN PERIODIC TABLE FOR STEM, Journal of Fundamental and Applied Sciences (2018) http://www.jfas.info/index.php/jfas/article/view/4817

2668 Simin Zhu, Dong Xiang, Xiao Zhao, Weihua Zhu, Molecular design and property prediction of a series of novel cyclotetramethylene tetranitramine derivatives as high energy density compounds, Struct. Chem. (2018) https://link.springer.com/article/10.1007/s11224-018-1133-1

2669 Ling Liu, Oona Kupiainen-Määttä, Haijie Zhang, et al., Clustering mechanism of oxocarboxylic acids involving hydration reaction: Implications for the atmospheric models, J. Chem. Phys., 148, 214303 (2018) https://aip.scitation.org/doi/full/10.1063/1.5030665

2670 Yan-Zhen Zheng, Da-Fu Chen, Geng Deng, et al., The surrounding environments on the structure and antioxidative activity of luteolin, J. Mol. Model., 24, 149 (2018) https://link.springer.com/article/10.1007/s00894-018-3680-1

2671 Denis G. Artiukhin, Johannes Neugebauer, Frozen-density embedding as a quasi-diabatization tool: Charge-localized states for spin-density calculations, J. Chem. Phys., 148, 214104 (2018) https://aip.scitation.org/doi/abs/10.1063/1.5023290

2672 Bin Hu, Qiang Lu, Yu-ting Wu, et al., Catalytic mechanism of sulfuric acid in cellulose pyrolysis: A combined experimental and computational investigation, J. Anal. Appl. Phys. (2018) https://www.sciencedirect.com/science/article/pii/S0165237017307209

2673 Nikolay A Semenov, Dmitry E. Gorbunov, Margarita V. Shakhova, et al., Donor‐Acceptor Complexes between 1,2,5‐Chalcogenadiazoles (Te, Se, S) and the Pseudo Halides CN‐ and XCN‐ (X = O, S, Se, Te), Chem. Eur. J. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201802257

2674 Gourhari Jana, Sudip Pan, Edison Osorio, et al., Cyanide-Isocyanide Isomerization: Stability and Bonding in Noble Gas Inserted Metal Cyanides (Metal = Cu, Ag, Au), Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp02837k

2675 Nancy K. Nieto, Jose A. Rodriguez, Israel S. Ibarra, et al., Determination of antibiotics in feedstuff samples by micro‐emulsion electrokinetic chromatography using fullerene as additive, Electrophoresis (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/elps.201800094

2676 Yuchao Liu, Yukun Wang, Chensen Li, et al., Efficient Thermally Activated Delayed Fluorescence Conjugated Polymeric Emitters with Tunable Nature of Excited States Regulated via Carbazole Derivatives for Solution-Processed OLEDs, Macromolecules (2018) https://pubs.acs.org/doi/abs/10.1021/acs.macromol.8b00565

2677 Xin Liu, Xin Wei, Haiqiang Zhou, et al., UV and Resonance Raman Spectroscopic and Theoretical Studies on the Solvent-Dependent Ground and Excited State Thione → Thiol Tautomerization of 4,6-Dimethyl-2-Mercaptopyrimidine (DMMP), J. Phys. Chem. A (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.8b04525

2678 Julio Zamora-Moreno, Fernando Murillo, Miguel A. Muñoz-Hernández, et al., Modulation of an Anagostic Interaction in SiPSi-Type Pincer Platinum Complexes, Organometallics (2018) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.8b00269

2679 Wen-Xia Niu, Tao Gao, Hong Zhang, Peng Li, New Insights into Adsorption Behaviour of NH3 Molecules on Small (SiO2)n (n = 2–7) Clusters Through Systematic Analysis of Structural and Topological Properties, Aust. J. Chem. (2018) http://www.publish.csiro.au/CH/CH18152

2680 Han-Cheng Zhu, Chun-Fu Li, Zhong-Hua Fu, et al., Increasing the open-circuit voltage and adsorption stability of squaraine dye binding onto the TiO2 anatase (1 0 1) surface via heterocyclic anchoring groups used for DSSC, Appl. Surf. Sci., 455, 1095 (2018) https://www.sciencedirect.com/science/article/pii/S0169433218316428

2681 Yuhui Yang, Yanyan Li, Wanting Zhang, et al., Enhanced electro-optic activity and thermal stability by introducing rigid steric hindrance groups into double-donor chromophore, Dyes Pigments (2018) https://www.sciencedirect.com/science/article/pii/S0143720818308763

2682 Zhengyang Gao, Yao Sun, Minghui Li, et al., Adsorption sensitivity of Fe decorated different graphene supports toward toxic gas molecules (CO and NO), Appl. Surf. Sci. (2018) https://www.sciencedirect.com/science/article/pii/S0169433218316799

2683 Yong Xia, Aokui Sun, Zhihui Miao, et al., A combined experimental and computational study of a ruthenium(II) polypyridyl complex: Synthesis, characterization, electronic structures and spectral properties, Polyhedron (2018) https://www.sciencedirect.com/science/article/pii/S0277538718303280

2684 Xinying Li, Covalent character and electric field dependence of H2-AgX (X = F – I), J. Mol. Model., 24, 163 (2018) https://link.springer.com/article/10.1007/s00894-018-3703-y

2685 Qiang Ma, Xian-Xiang Zeng, Chunjiao Zhou, et al., Designing High-Performance Composite Electrodes for Vanadium Redox Flow Batteries: Experimental and Computational Investigation, ACS Appl. Mater. Interfaces (2018) https://pubs.acs.org/doi/abs/10.1021/acsami.8b04846

2686 Seyedeh Zeinab Hosseini, Mohammad Reza Bozorgmehr, Mahbubeh Masrurnia, Safar Ali Beyramabadi, Study of the effects of methanol, ethanol and propanol alcohols as Co-solvents on the interaction of methimazole, propranolol and phenazopyridine with carbon dioxide in supercritical conditions by molecular dynamics, J. Supercrit. Fluid, 140, 91 (2018) https://www.sciencedirect.com/science/article/pii/S0896844618300366

2687 Alberto García-Fernández, Ismael Marcos-Cives, Carlos Platas-Iglesias, et al., Diimidazolium Halobismuthates [Dim]2[Bi2X10] (X = Cl–, Br–, or I–): A New Class of Thermochromic and Photoluminescent Materials, Inorg. Chem. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.8b00629

2688 Hafez Razmazma, Ali Ebrahimi, The effects of cation–π and anion–π interactions on halogen bonds in the [N⋯X⋯N]+ complexes: A comprehensive theoretical study, J. Mol. Graph. Model. (2018) https://www.sciencedirect.com/science/article/pii/S1093326318301955

2689 Chunlei Li, Peng Wang, Shiyou Li, et al., Active Mechanism of the Interphase Film-Forming Process for an Electrolyte Based on a Sulfolane Solvent and a Chelato-Borate Complexe, ACS Appl. Mater. Interfaces (2018) https://pubs.acs.org/doi/abs/10.1021/acsami.8b05125

2690 Christina Susan Abraham, S. Muthu, Johanan Christian Prasana, et al., Vibrational and electronic absorption spectroscopic profiling, natural hybrid orbital, charge transfer, electron localization function and molecular docking analysis on 3-amino-3-(2-nitrophenyl) propionic acid, J. Mol. Struct. (2018) https://www.sciencedirect.com/science/article/pii/S0022286018307580

2691 Bing Bai, Hui Bai, Lin Zhang, et al., Insight into the formation mechanism of Csingle bondC chain in ethanol synthesis at the interface of partially hydroxylated γ-Al2O3 (110D) surface and polyethylene glycol solvent, Mol. Catal. (2018) https://www.sciencedirect.com/science/article/pii/S2468823118302396

2692 Iván Alonso González-Pavez, Marco Antonio Henriquez, Diego Cortés-Arriagada, et al., Heteroleptic Cu(I) complexes bearing methoxycarbonyl-imidoylindazole and POP ligands - An experimental and theoretical study of their photophysical properties, New J. Chem. (2018) http://pubs.rsc.org/en/content/articlelanding/2018/nj/c8nj00699g

2693 Rakiba Rohman, Rahul Kar, How does the presence of an oxyradical influence the behavior of polyphenolic antioxidant? A case study on gallic acid, J. Mol. Model., 24, 165 (2018) https://link.springer.com/article/10.1007/s00894-018-3701-0

2694 Yanping Ma, Chenchen Hu, Hongxia Guo, et al., Structure effect on transition mechanism of UV–visible absorption spectrum in polyimides: A density functional theory study, Polymer, 148, 356 (2018) https://www.sciencedirect.com/science/article/pii/S0032386118305536

2695 Chunying Rong, Dongbo Zhao, Donghai Yu, Shubin Liu, Quantification and origin of cooperativity: insights from density functional reactivity theory, Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp03092h

2696 Elham Torabi Farkhani, Mehrdad Pourayoubi, Mohammad Izadyar, et al., Evaluation of N—H…S and N—H…π interactions in O,O′‐diethyl N‐(2,4,6‐trimethylphenyl)thiophosphate: a combination of X‐ray crystallographic and theoretical studies, Acta Cryst. C (2018) https://onlinelibrary.wiley.com/doi/abs/10.1107/S2053229618007933

2697 Ying-Tao Liu, Xue Yin, Xiao-Yong Lai, Xin Wang, Theoretical study on photophysical properties of three high water solubility polypyridyl complexes for two-photon photodynamic therapy, Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp01069b

2698 Lan-Qin Chai, Qi Hu, Kong-Yan Zhang, et al., Synthesis, structural characterization, spectroscopic, and DFT studies of two penta-coordinated zinc(II) complexes containing quinazoline and 1, 10-phenanthroline as mixed ligands, J. Lumin. (2018) https://www.sciencedirect.com/science/article/pii/S0022231318307737

2699 Tie Ye, Ming Hui, Yu Zhang, et al., Probing the geometries and electronic properties of iridium-doped silicon Ir2Sin(n=1−18) clusters, Eur. Phys. J. Plus, 133, 225 (2018) https://link.springer.com/article/10.1140/epjp/i2018-12056-4

2700 Alejandro Vásquez‐Espinal, Karen Palacio‐Rodríguez, Estefanía Ravell, et al., E5M7+ (E=C–Pb, M=Li–Cs): A Source of Viable Star‐Shaped Clusters, Chem. Asian J. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/asia.201800654

2701 Shuyang Sun, Ming Lu, Conjugation in multi-tetrazole derivatives: a new design direction for energetic materials, J. Mol. Model., 24, 173 (2018) https://link.springer.com/article/10.1007/s00894-018-3710-z

2702 Xuemei Lu, Yuchuan Zhai, Peng Song, Meixia Zhang, A theoretical prediction about harnessing ESPT process for HBO derivatives, Struct. Chem. (2018) https://link.springer.com/article/10.1007/s11224-018-1116-2

2703 Geon Hyeong Lee, Young Sik Kim, Content loaded within last 14 days Pyridine-, Pyrimidine-, and Triazine-Based Thermally Activated Delayed Fluorescence Emitters, J. Nanosci. Nanotechnol., 18, 7211 (2018) https://www.ingentaconnect.com/contentone/asp/jnn/2018/00000018/00000010/art00080

2704 Jinxing Li, Juntian Wu, Siwei Chen, et al., Geometry Symmetry of Conjugated Cores along C–Br Bond Effect on the 2D Self-Assembly by Intermolecular H···Br and Br···Br Bonds, J. Phys. Chem. C (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b02730

2705 Chaofan Sun, Yuanchao Li, Ying Shi, Yuanzuo Li, Effects of Structural Modification on the Photoelectrical Properties of the D‐A‐π‐A‐Type Dyes in DSSCs: A Computational Investigation, ChemistrySelect (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/slct.201801260

2706 Shang Ding, Zhenjie Ni, Mengxiao Hu, et al., An Asymmetric Furan/Thieno[3,2‐b]Thiophene Diketopyrrolopyrrole Building Block for Annealing‐Free Green‐Solvent Processable Organic Thin‐Film Transistors, Macromol. Rapid Commun. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/marc.201800225

2707 Ping Li, Chongping Song, Zhixiang Wang, et al., Molecular design toward suppressing electron recombination and enhancing light-absorbing ability of dye for sensitized solar cell: A theoretical investigation, New J. Chem. (2018) http://pubs.rsc.org/en/content/articlehtml/2018/nj/c8nj02188k

2708 Xue Li, Yanyan Wang, Yang Wang, et al., Insights into the N-Heterocyclic Carbene (NHC)-Catalyzed Oxidative γ-C(sp3)−H Deprotonation of Alkylenals and Cascade [4 + 2] Cycloaddition with Alkenylisoxazoles, J. Org. Chem. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.joc.8b01112

2709 Richa Rani, Gulshan Sharma, Kamal Deep Paul, Vijay Luxami, Donor-π-Acceptor (D-π-A) Dyad for ratiometric detection of Hg2+ and PPi, New J. Chem. (2018) http://pubs.rsc.org/en/content/articlehtml/2018/nj/c8nj00741a

2710 Özgür Alver, Cemal Parlak, Mustafa Şenyel, Ponnadurai Ramasami, Density functional theory study on the adsorption of valproic acid to doped fullerenes, Main Group Met. Chem. (2018) https://www.degruyter.com/view/j/mgmc.ahead-of-print/mgmc-2018-0002/mgmc-2018-0002.xml

2711 Cassiano P. Silva, Henrique C.S. Junior, Igor F. Santos, et al., Synthesis, crystal structure, magnetic properties and DFT calculations of a mononuclear copper(II) complex: relevance of halogen bonding for magnetic interaction, Inorg. Chim. Acta (2018) https://www.sciencedirect.com/science/article/pii/S0020169318306893

2712 Huan Tang, Ying Zhao, Sujie Shan, et al., Wrinkle- and Edge- Adsorption of Aromatic Compounds on Graphene Oxide as Revealed by Atomic Force Microscopy, Molecular Dynamics Simulation, and Density Functional Theory, Environ. Sci. Technol. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.est.8b00585

2713 Debdutta Chakraborty, Pratim Kumar Chattaraj, Kinetic Stability of Nobel Gas Atoms Within Single-Walled Aln And Gan Nanotubes, in Theoretical and Quantum Chemistry at the Dawn of the 21st Century, 301-324 (2018), Apple Academic Press Inc.

2714 Manoj Majumder, Anirban Misra, Strategic Design of Thiophene-Fused Nickel Dithiolene Derivatives for Efficient NLO Response, Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp01592a

2715 Betül Şen, Resul Sevincek, Nurzhan Beksultanova, Özdemir Dogan, Synthesis, structural characterization, DFT calculations and Hirshfeld surface analysis of (R)-2-((S)-2((S)-hydroxy(ferrocenyl)methyl)aziridin-1yl)butan-1-ol, J. Mol. Struct., 1173, 33 (2018) https://www.sciencedirect.com/science/article/pii/S0022286018307865

2716 Milovan Stojanović and Marija Baranac-Stojanović, Mono BN-Substituted Analogues of Naphthalene: A Theoretical Analysis of the Effect of BN Position on Stability, Aromaticity and Frontier Orbital Energies, New J. Chem. (2018) http://pubs.rsc.org/en/content/articlehtml/2018/nj/c8nj01529e

2717 Sergey V. Bondarchuk, Nadezhda A. Yefimenko, An Algorithm for Evaluation of Potential Hazards in Research and Development of New Energetic Materials in Terms of their Detonation and Ballistic Profiles, Propellants Explos. Pyrotech (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/prep.201800030

2718 Berkane Ariche, Ali RAHMOUNI, Theoretical study on the acidities of pyrrole, indole, carbazole and their hydrocarbon analogues in DMSO, Can. J. Chem. (2018) http://www.nrcresearchpress.com/doi/abs/10.1139/cjc-2018-0032#.WzkRY3mYOr8

2719 Paola Peluso, Carlo Gatti, Alessandro Dessì, Enantioseparation of fluorinated 3-arylthio-4,4’-bipyridines: Insights into chalcogen and π-hole bonds in high-performance liquid chromatography, J. Chromatogr. A (2018) https://www.sciencedirect.com/science/article/pii/S0021967318308161

2720 Aeshah H. Al-Amri, Shaaban A. Elroby, Rifaat H. Hilal, Theoretical insight into the structure and bonding characteristics of Bisphenol-A. QTAIM and NBO analyses, J. Theor. Comput. Chem. (2018) https://www.worldscientific.com/doi/pdf/10.1142/S0219633618500347

2721 Yanli Li, Jinghan Zou, Xiao-Gen Xiong, et al., Anion photoelectron spectroscopy and chemical bonding of ThO2- and ThO3-, J. Chem. Phys., 148, 244304 (2018) https://aip.scitation.org/doi/abs/10.1063/1.5030142

2722 Wei-Ming Sun, Cheng-Yun Chen, Chun-Yan Li, et al., Boron-Substituted Coronene: Intriguing Geometric and Electronic Properties, and Large Nonlinear Optical Response, ChemPhysChem (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.201800466

2723 Azra Ebadi, A. A. Rafati, Sadeghali Bavafa, Alireza Nowroozi, Kinetic study, structural analysis and computational investigation of novel xerogel based on drug-PEG/SiO2 for controlled release of enrofloxacin, J. Mol. Liq. (2018) https://www.sciencedirect.com/science/article/pii/S0167732218304719

2724 Tao Guo, Zijun Wang, Wang Tang, et al., A good balance between the energy density and sensitivity from assembly of bis(dinitromethyl) and bis(fluorodinitromethyl) with a single furazan ring, J. Anal. Appl. Pyrol. (2018) https://www.sciencedirect.com/science/article/pii/S0165237018302055

2725 Qiangwen Fan, Hongbo Tan, Yeming Wang, et al., Conformational analysis of ticagrelor: effect of noncovalent interaction on conformational population, Struct. Chem. (2018) https://link.springer.com/article/10.1007/s11224-018-1143-z

2726 Yanan Zhu, Xiuru Xu, Xuepeng Zhang, et al., Computational screening and molecular design of anthracene-based semiconductors, Org. Elect. (2018) https://www.sciencedirect.com/science/article/pii/S156611991830332X

2727 Alireza Soltani, Mohammad Ramezani Taghartapeh, Vahid Erfani-Moghadam, et al., Serine adsorption through different functionalities on the B12N12 and Pt-B12N12 nanocages, Mater. Sci. Eng. C (2018) https://www.sciencedirect.com/science/article/pii/S0928493117342261

2728 Gang Sun, E. Lei, Xiang-Shuai Liu, et al., Choice of a spin singlet or triplet: electronic properties of Bis-Co(II), Bis-Ni(II), Bis-Cu(II) and Bis-Zn(II) oxygen doubly N-confused hexaphyrin (1.1.1.1.1.1), J. Mol. Model., 24, 185 (2018) https://link.springer.com/article/10.1007/s00894-018-3728-2

2729 Sheng-Jie Lu, Xi-Ling Xu, Hong-Guang Xu, Wei-Jun Zheng, Structural evolution and bonding properties of Au2Sin−/0 (n = 1–7) clusters: Anion photoelectron spectroscopy and theoretical calculations, J. Chem. Phys., 148, 244306 (2018) https://aip.scitation.org/doi/abs/10.1063/1.5029870

2730 Amit Sil, Sabyasachi Roy Chowdhury, Sabyashachi Mishra, Sanjib K Patra, Synthesis, Structure, Photophysical and Electrochemical Properties of Ru(II) Complexes of Arylene-Vinylene Terpyridyl Conjugates, Dalton Trans. (2018) http://pubs.rsc.org/en/content/articlelanding/2018/dt/c8dt00881g#!divAbstract

2731 Gabriele Albertin, Stefano Antoniutti, Marco Bortoluzzi, et al., Preparation and reactivity of half-sandwich dioxygen complexes of ruthenium, Dalton Trans. (2018) http://pubs.rsc.org/en/content/articlehtml/2018/dt/c8dt01871e

2732 Hardik L. Kagdada, Shweta D. Dabhi, Prafulla K. Jha, Density functional study of adsorption and desorption dynamics of hydrogen in zirconium doped aluminium clusters, Int. J. Hydrogen Energ. (2018) https://www.sciencedirect.com/science/article/pii/S0360319918318226

2733 H. Farrokhpour, M. Ghandehari, K. Eskandari, ONIOM DFT study of the adsorption of cytosine on the Au/Ag and Ag/Au bimetallic nanosurfaces: The effect of sublayer, Appl. Surf. Sci., 457, 712 (2018) https://www.sciencedirect.com/science/article/pii/S0169433218318464

2734 Xi CHEN, Jian LIU, Jiankang ZHENG, et al., Insulation property analysis of cross-linked polyethylene based on density functional theory, 12th IEEE International Conference on the Properties and Applications of Dielectric Materials (2018) https://ieeexplore.ieee.org/document/8401060/#full-text-section

2735 Wenli Cao, Zimei Ding, Xiaojing Hang, et al., Theoretical study of a series of 4,4′-azo-1H-1,2,4-triazol-5-one based nitrogen-rich salts as potential energetic compounds, RSC Adv., 8, 23805 (2018) http://pubs.rsc.org/en/content/articlehtml/2018/ra/c7ra13424j

2736 Muntazir S. Khan, Sourav Pal, Quantum mechanical studies on dioxin‐imprinted polymer precursor composites: Fundamental insights to enhance the binding strength and selectivity of biomarkers, J. Mol. Recognit. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/jmr.2736

2737 Zhi-Wen Zhao, Qing-Qing Pan, YunGeng, A theorectical design of performant chlorinated benzothiadiazole-based polymers as donor for organic photovoltaic devices, Org. Elect., 61, 46 (2018) https://www.sciencedirect.com/science/article/pii/S1566119918303380

2738 Xiao Dan Sun, Chun Ling Shi, Shuo Hao Li, New shape-selectivity discovered on graphene-based materials in catching tobacco specific nitrosamines, J. Hazad. Mater. (2018) https://www.sciencedirect.com/science/article/pii/S030438941830503X

2739 Amanda Bárbara Mendesde Aquino, Luciano Almeida Leal, Valter H. Carvalho-Silva, et al., Krypton-methanol spectroscopic study: Assessment of the complexation dynamics and the role of the van der Waals interaction, Spectrochim. Acta A (2018) https://www.sciencedirect.com/science/article/pii/S138614251830653X

2740 Xuejing Kang, Jianguo Qian, Jing Deng, et al., Novel molecular descriptors for prediction of H2S solubility in ionic liquids, J. Mol. Liq. (2018) https://www.sciencedirect.com/science/article/pii/S0167732217350985

2741 Bin Zhou, Zhubin Hu, Yanrong Jiang, et al., Theoretical Exploitation of Acceptors Based on Benzobis(thiadiazole) and Derivatives for Organic NIR-II Fluorophores, Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp03135e

2742 Marcela Vettorazzi, Cintia Menéndez, Lucas Gutiérrez, et al., Theoretical models to predict the inhibitory effect of ligands of sphingosine kinase 1 using QTAIM calculations and hydrogen bond dynamic propensity analysis, J. Comput.-Aid. Mol. Design (2018) https://link.springer.com/article/10.1007/s10822-018-0129-7

2743 Qinqin Yuan, Xiang-Tao Kong, Gao-Lei Hou, et al., Photoelectron spectroscopic and computational study of [EDTA•M(III)]− complexes (M = H3, Al, Sc, V−Co), Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp01548a

2744 Yuanzuo Li, Chaofan Sun, Peng Song, et al., Physical Insight on Mechanism of Photoinduced Charge Transfer in Multipolar Photoactive Molecules, Sci. Rep. (2018) https://www.nature.com/articles/s41598-018-28429-3

2745 Samira Bagheri, Majid Monajjemi, Alireza Ziglari, Afshin Taghva Manesh, Lithium Including Mixed Sodium Inside Graphene Oxide (GO) as Anodic Electrodes for Ion Batteries, Orient. J. Chem., 34, 981 (2018) http://www.orientjchem.org/vol34no2/lithium-including-mixed-sodium-inside-graphene-oxide-go-as-anodic-electrodes-for-ion-batteries/

2746 O. SOLTANI, M. R. BOZORGMEHR, M. MOMEN-HERAVI, DOES SINGLE CARBON NANOTUBE EFFECTS ON MECHANISM OF BIOTIN-STREPTAVIDIN BINDING? MOLECULAR DYNAMICS SIMULATION AND DENSITY FUNCTIONAL THEORY STUDY, Digest Journal of Nanomaterials and Biostructures, 13, 519 (2018) http://www.chalcogen.ro/519_SoltaniO.pdf

2747 Juan Yuan, Shu-Qi Wu, Mei-Jiao Liu, et al., Rhodamine 6G-Labeled Pyridyl Aroylhydrazone Fe(II) Complex Exhibiting Synergetic Spin Crossover and Fluorescence, J. Am. Chem. Soc. (2018) https://pubs.acs.org/doi/abs/10.1021/jacs.8b00103

2748 Jiancai Leng, Zhiyuan Zhang, Yujin Zhang, et al., Excited state properties of two unusual thermally activated delayed fluorescence molecules: A theoretical investigation, J. Lumin. (2018) https://www.sciencedirect.com/science/article/pii/S0022231318301327

2749 Yafei Luo, Dianyong Tang, Zhongzhu Chen, et al., Strategy Used for Controlling the Photostability of Tridentate Pt(II) Complexes To Enhance the Device Lifetimes of Blue Phosphorescent Organic Light-Emitting Diodes: The Role of the Pt-C*(NHC) Bond and Auxiliary Ligand, J. Phys. Chem. C (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b02768

2750 Benson Joseph, Subrat Kumar Barik, Soumya Kumar Sinha, et al., Synthesis and structural characterization of a diruthenium pentalene complex, [Cp∗Ru{(Cp∗Ru)2B6H14}(Cp∗Ru)], J. Chem. Sci., 130, 89 (2018) https://link.springer.com/article/10.1007/s12039-018-1479-3

2751 Jing Yan, Chengbu Liu, Dongju Zhang, Theoretical insight into the mechanism, regioselectivity, and substituent group effect of Rh-catalyzed synthesis of 1,2-benzothiazines from NH-sulfoximines and diazo compounds, Org. Biomol. Chem. (2018) http://pubs.rsc.org/en/content/articlehtml/2018/ob/c8ob00996a

2752 Ann-Christin Andres, Julian Beckmann, Lukas Klemmer, et al., Structure and stability of propellane-like E2E′2E′′2H6, J. Mol. Model., 24, 190 (2018) https://link.springer.com/article/10.1007/s00894-018-3713-9

2753 Leila Barama, Brahim Bayoud, Fouad Chafaa, et al., A mechanistic MEDT study of the competitive catalysed [4+2] and [2+2] cycloaddition reactions between 1-methyl-1-phenylallene and methyl acrylate: the role of Lewis acid on the mechanism and selectivity, Struct. Chem. (2018) https://link.springer.com/article/10.1007/s11224-018-1152-y

2754 Lin Ma, Yue Yu, Bo Jiao, et al., Theoretical evidence of low-threshold amplified spontaneous emission in organic emitters: transition density and intramolecular vibrational mode analysis, Phys. Chem. Chem. Phys. (2018) http://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp01448e

2755 Xiao-Juan Lu, Cai-Rong Zhang, Yu-Lin Shen, et al., The electronic structures and excitation properties of three meso-pentafluorophenyl substituted zinc porphyrin–fullerene dyad, J. Mol. Struct., 1173, 398 (2018) https://www.sciencedirect.com/science/article/pii/S0022286018308378

2756 Mrinal Kanti Si and Bishwajit Ganguly, Rational design of mono- and di-anions as super acids through π-hole interaction: Implications for Lithium and Magnesium Ion Batteries, J. Phys. Chem. C (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b01286

2757 Markus Joksch, Hemlata Agarwala, Anke Spannenberg, Torsten Beweries, Halogen bonding in ring‐substituted group 10 POCOP iodido complexes with iodine and its possible role in oxidative addition, Eur. J. Inorg. Chem. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/ejic.201800664

2758 Chao Shen, Zhenyu Gong, Lei Gao, et al., Theoretical study on host-guest interaction between pillar[4]arene and molecules or ions, J. Mol. Model., 24, 199 (2018) https://link.springer.com/article/10.1007/s00894-018-3736-2

2759 Amanpreet Kaur Jassal, Balkaran Singh Sran, Kalyanashis Mandal, et al., Role reversal of carboxylate group from coordination to H-bonding only, in structurally diverse metal-2-amino, 5-nitro-benzoates- A first report., Cryst. Growth Des. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.8b00771

2760 R. Behjatmanesh-Ardakani, Periodic and non-periodic DFT modeling of CO reduction on the surface of Ni-doped graphene nanosheet, Mol. Catal., 455, 239 (2018) https://www.sciencedirect.com/science/article/pii/S2468823118302426

2761 Yafei Zhang, Xinlu Cheng, A novel hydrogen storage medium of Ca-coated B40: First principles study, Int. J. Hydrogen Energ. (2018) https://www.sciencedirect.com/science/article/pii/S0360319918318676

2762 Mikhailo Slivka, Nataliya Korol, Maksym Fizer, et al., [1,3]Thiazolo[3,2-b][1,2,4]triazol-7-ium salts: synthesis, properties and structural studies, Heterocycl. Commun. (2018) https://www.degruyter.com/view/j/hc.ahead-of-print/hc-2018-0048/hc-2018-0048.xml

2763 Dongni Zhao, Peng Wang, Qiuping Zhao, et al., Improvement of interfacial stability for LiNi0.5Mn1.5O4 cathode: insight into the effect and mechanism of additive with special structure, Energy Technol. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/ente.201800339

2764 Xiaoqing Liang, Xiangyu Kong, Sheng-Jie Lu, et al., Structural evolution and magnetic properties of anionic clusters Cr2Gen (n = 3-14): Photoelectron spectroscopy and density functional theory computation, J. Phys.: Condens. Matter (2018) http://iopscience.iop.org/article/10.1088/1361-648X/aad2bf/meta

2765 B. R. Raajaraman, N. R. Sheela, S.Muthuc, Investigation on 1-Acetyl-4-(4-hydroxyphenyl) piperazine an anti-fungal drug by spectroscopic, quantum chemical computations and molecular docking studies, J. Mol. Struct. (2018) https://www.sciencedirect.com/science/article/pii/S0022286018308494

2766 Yanwei Li, Xiaodan Wang, Ruiming Zhang, et al., Computational Evidence for the Enzymatic Transformation of 2-hydroxypropylphosphonate to Methylphosphonate, ACS Earth Space Chem. (2018) https://pubs.acs.org/doi/abs/10.1021/acsearthspacechem.8b00070

2767 Liezel Labrador Estrella, Mannix Padayhag Balanay, Dong Hee Kim, Theoretical Insights into D-D-π-A Sensitizers Employing N-Annulated Perylene for Dye-Sensitized Solar Cells, J. Phys. Chem. A (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.8b03331

2768 XXII Нижегородская сессия молодых ученых. Естественные, математические науки : материалы докладов / Отв. за вып. Звере-ва И. А. – Княгинино : НГИЭУ, 2017. – 216 с. http://employee.nizhgma.ru/download/11xqv04odz/%25D0%259D%25D0%25A1%25D0%259C%25D0%25A3%2B%25D0%2595%25D0%259C%25D0%259D%2BXXII.pdf

2769 Chao Zheng, Zi-Lei Xia, Shu-Li You, Unified Mechanistic Understandings of Pictet-Spengler Reactions, Chem, 4, 1 (2018) https://www.sciencedirect.com/science/article/pii/S245192941830264X?via%3Dihub

2770 Rafael G. Silveira, Anderson J. L. Catão, Beatriz N. Cunha, et al., Facile Synthesis and Characterization of Symmetric N-[(Phenylcarbonyl) carbamothioyl]benzamide Thiourea: Experimental and Theoretical Investigations, J. Braz. Chem. Soc. (2018) http://jbcs.sbq.org.br/audiencia_pdf.asp%3Faid2%3D5351%26nomeArquivo%3D2018-0070AR.pdf

2771 Tang-Mi Yuan, Shao-Li Liu, Zhen-Bo Liu, et al., Nonlinear optical properties of aluminum nitride nanotubes doped by excess electron: a first principle study, J. Mol. Model., 24, 205 (2018) https://link.springer.com/article/10.1007/s00894-018-3750-4

2772 Kayvan Saadat, Ali Shiri, Borislav Kovačević, Substituted troponimines: When aromatization of conjugate acid leads to very strong neutral organic superbases, New J. Chem. (2018) https://pubs.rsc.org/en/content/articlehtml/2018/nj/c8nj02349b

2773 Ayan Ghosh, Arijit Gupta, Rishabh Gupta, Tapan K. Ghanty, Noble Gas Hydrides in the Triplet State: HNgCCO+ (Ng = He, Ne, Ar, Kr, and Xe), Phys. Chem. Chem. Phys. (2018) https://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp03516d

2774 Aliyeh Mehranfar, Mohammad Izadyar, Theoretical evaluation of symmetrical α,α′,δ,δ′-tetramethyl cucurbit[6]uril for haloalkane 1-(3-chlorophenyl)-4-(3-chloropropyl)-piperazinium and chloroform encapsulation, J. Incl. Phenom. Macro. (2018) https://link.springer.com/article/10.1007/s10847-018-0820-2

2775 Meng-Yang Li, Jin-Bo Cui, Yao-Xiao Zhao, et al., Unexpected diverseness on electronic density and bonding behaviours for Sc2X@C2v(63751)-C86 and Sc2X@C1(63755)-C86 (X=S and O), Chem. Phys. Lett. (2018) https://www.sciencedirect.com/science/article/pii/S0009261418305803

2776 Ming-lang Wang, Jian-zhong Fan, Li-li Lina, Influence of electron donating ability on reverse intersystem crossing rate for one kind of thermally activated delayed fluorescence molecules, Chin. J. Chem. Phys., 31, 291 (2018) https://cps.scitation.org/doi/abs/10.1063/1674-0068/31/cjcp1710191

2777 Yao-Dong Song, Liang Wang, Qian-Ting Wang, Computational study of the NO, SO2, and NH3 adsorptions on fragments of 3N-graphene and Al/3N graphene, J. Mol. Model., 24, 210 (2018) https://link.springer.com/article/10.1007/s00894-018-3734-4

2778 Mahnaz, Shahabi, Heidar, Raissi, Assessment of solvent effects on the inclusion behavior of pyrazinamide drug into cyclic peptide based nanotubes as novel drug delivery vehicles, J. Mol. Liq., 268, 326 (2018) https://www.sciencedirect.com/science/article/pii/S0167732218321068

2779 Elaheh Hosseinzadeh, Nasser L. Hadipour, The influence of the structural variations of the fused electron rich-electron deficient unit in the π-spacer of A-D-π-D-A organic dyes on the efficiency of dye-sensitized solar cells: A computational study, Org. Elect., 62, 43 (2018) https://www.sciencedirect.com/science/article/pii/S1566119918303720

2780 Xiaoyun Chai, Jin Xiao, Min Li, et al., Bridge‐Caging Strategy in Phosphorus‐Substituted Rhodamine for Modular Development of Near‐Infrared Fluorescent Probes, Chem. Eur. J. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201802875

2781 Xingxing Zhang, Wanlu Li, Lai Feng, et al., A diuranium carbide cluster stabilized inside a C80 fullerene cage, Nat. Commun., 9, 2753 (2018) https://www.nature.com/articles/s41467-018-05210-8

2782 Abdelilah Benallou, An investigation of molecular mechanism and the role of Te-bridged-atom in the formation of polysubstituted pyridines via Hetero-Diels–Alder reaction of isotellurazole with acetylenic dienophile: a molecular electron density study, J. Chem. Sci., 130, 102 (2018) https://link.springer.com/article/10.1007/s12039-018-1459-7

2783 Juganta K. Roy, Supratik Kar, Jerzy Leszczynski, Insight into the optoelectronic properties of designed solar cells efficient tetrahydroquinoline dye-sensitizers on TiO2(101) surface: first principles approach, Sci. Rep., 8, 10997 (2018) https://www.nature.com/articles/s41598-018-29368-9

2784 Ying Huang, Lianghong Liu, Chunying Rong, Tian Lu, et al., SCI: a robust and reliable density-based descriptor to determine multiple covalent bond orders, J. Mol. Model., 24, 213 (2018) https://link.springer.com/article/10.1007/s00894-018-3721-9

2785 Yanping Zheng, Honghong Fan, Huanhuan Li, et al., Bifunctional Separator Coated by Hexachlorocyclotriphosphazene/rGO for Enhanced Performance of Li−S Batteries: Investigated Experimentally and Theoretically, Chem. Eur. J. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201802386

2786 Teng-Fei Lu, Wei Li, Jie Chen, et al., Promising pyridinium ylide based anchors towards high-efficiency dyes for dye-sensitized solar cells applications: Insights from theoretical investigations, Electrochim. Acta, 283, 1798 (2018) https://www.sciencedirect.com/science/article/pii/S0013468618316098

2787 Sheng-Jie, Lu Li-Shun Wu, Feng Lin, Probing the geometric structures and bonding mechanisms of Cu−I hybrid clusters: Cu4I4−/0, Comput. Theor. Chem. (2018) https://www.sciencedirect.com/science/article/pii/S2210271X18302937

2788 Hang Yin, Yu-Mo Zhang, Hui-Fang Zhao, et al., Optical anti-counterfeiting of a single molecule by two solvents based on intra- and intermocular excited state proton transfer mechanisms, Dyes Pigments, 159, 506 (2018) https://www.sciencedirect.com/science/article/pii/S014372081831283X

2789 Colton D. Carlson, Nathan A. Seifert, Matthias Heger, et al., Conformational Dynamics of 1-Phenyl-2,2,2-Trifluoroethanol by Rotational Spectroscopy and Ab Initio Calculations, J. Mol. Struct. (2018) https://www.sciencedirect.com/science/article/pii/S0022285218301942

2790 Mei Zheng, Zhao Fengqi, Xu Siyu, Ju Xuehai, A simple relationship of bond dissociation energy and average charge separation to impact sensitivity for nitro explosives, J. Serb. Chem. Soc. (2018) http://www.doiserbia.nb.rs/Article.aspx?ID=0352-51391800059M&AspxAutoDetectCookieSupport=1

2791 Subramaniam Kavitha, Palanisamy Deepa, Mylsamy Karthika, Ramasamy Kanakaraju, Hybrid DFT study on non-covalent interactions and their influence on pKa's of magnesium-carboxylate complexes, J. Mol. Graph. Model., 85, 13 (2018) https://www.sciencedirect.com/science/article/pii/S1093326318302109

2792 Maocai Yan, Zhen Zhang, Jinhui Zhou, et al., Conversion of 3,4-Dihydroxypyrrolidine-2,5-Dione to Maleimide through Tosylation and Mechanism Study by DFT, Comput. Chem., 6, 47 (2018) http://www.scirp.org/Journal/PaperInformation.aspx?PaperID=86107

2793 Qian Liu, Penghui Ren, Xiaofei Wang, et al., Experimental and Theoretical Investigation of the Photoelectrical Properties of Tetrabromophenol Blue- and Bromoxylenol Blue-Based Solar Cells, J. Nanomater., 9720595 (2018) https://www.hindawi.com/journals/jnm/2018/9720595/

2794 Xi-Ling Xu, Bin Yang, Zhiyou Wei, et al., Structural and bonding properties of Cu3O3− and Cu3O4− clusters: anion photoelectron spectroscopy and density functional calculations, Phys. Chem. Chem. Phys. (2018) https://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp03302a#!divAbstract

2795 Huaiyu Zhang, Wei Wu, Yirong Mo, Tautomerism of protonated imidazoles: A perspective from ab initio valence bond theory, Tetrahedron (2018) https://www.sciencedirect.com/science/article/pii/S0040402018308706

2796 Ayushi NirwanVikas, Dasharath Ghule, Computational assessment of energetic salts containing 7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole, J. Chem. Sci., 130, 104 (2018) https://link.springer.com/article/10.1007/s12039-018-1508-2

2797 Jingru Zhang, Wenzuo Li, Jianbo Cheng, et al., Cooperative effects between π-hole triel and π-hole chalcogen bonds, RSC Adv., 8, 26580 (2018) https://pubs.rsc.org/en/content/articlehtml/2018/ra/c8ra04106g

2798 Bihai Tong, Han Wang, Man Chen, et al., High efficiency green OLEDs based on homoleptic iridium complexes with steric phenylpyridazine ligands, Dalton Trans. (2018) https://pubs.rsc.org/en/content/articlelanding/2018/dt/c8dt02781a#!divAbstract

2799 Tahereh Sedghamiz, Farhad Ghalami, Elaheh Sedghamiz, Maryam Bahrami, et al., Chiral recognition of propranolol enantiomers by chiral ionic liquid: A quantum chemical calculation analysis, Comput. Theor. Chem., 1140, 38 (2018) https://www.sciencedirect.com/science/article/pii/S2210271X18303372

2800 Adriano Luchi, Emilio Angelina, Lucrecia Bogado, et al., Flap‐site Fragment Restores Back Wild‐type Behaviour in Resistant form of HIV Protease, Mol. Info., 37, 1800053 (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/minf.201800053

2801 Seo-Yul Kim, Tae-Ung Yoon, Jo Hong Kang, et al., Observation of Olefin/Paraffin Selectivity in Azo Compound and Its Application into a Metal-Organic Framework, ACS Appl. Mater. Interfaces (2018) https://pubs.acs.org/doi/abs/10.1021/acsami.8b09739

2802 Wei Li, Teng-Fei Lu, Wenhui Ren, et al., Influence of Exciton-Delocalizing Ligands on the Structural, Electronic, and Spectral Features of the Cd33S33 Quantum Dot: Insights from Computational Studies, J. Mater. Chem. C (2018) https://pubs.rsc.org/en/content/articlelanding/2018/tc/c8tc03342k#!divAbstract

2803 Karolina Anna Haupa, Adam Szukalski, Jaroslaw Mysliwiec, Low-Molecular Push-Pull Pyrazoline Derivatives: Solvatochromic Effect and Theoretical Insights into Dye-Based Molecular Engineering, J. Phys. Chem. A (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.8b04814

2804 Bijan Mondal, Ranjit Bag, Sundargopal Ghosh, Combined Experimental and Theoretical Investigations of Group 6 Dimetallaboranes [(Cp*M)2B4H10] (M = Mo and W), Organometallics (2018) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.8b00204

2805 Luis R. Domingo, Mar Ríos-Gutiérrez, Patricia Pérez, A Molecular Electron Density Theory Study of the Role of the Copper-Metallation of Azomethine Ylides in [3+2] Cycloaddition Reactions, J. Org. Chem. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.joc.8b01605

2806 Yanhong Liu, Yiying Yang, Rongxiu Zhu, et al., Dual Role of Gold(I) Complex in Photosensitizer‐Free Visible Light‐Mediated Gold‐Catalyzed 1,2‐Difunctionalization of Alkynes: A DFT Study, Chem. Eur. J. (2018) https://onlinelibrary.wiley.com/doi/epdf/10.1002/chem.201803075

2807 Mahmoud A. A. Ibrahim, Nayra A. M. Moussa, Mohamed E. A. Safy, Quantum-mechanical investigation of tetrel bond characteristics based on the point-of-charge (PoC) approach, J. Mol. Model., 24, 219 (2018) https://link.springer.com/article/10.1007/s00894-018-3752-2

2808 Jin-Ting Ye, Li Wang, Hong-Qiang Wang, et al., Effective Impact of Dielectric Constant on Thermally Activated Delayed Fluorescence and Nonlinear Optical Properties: Through-Bond/-Space Charge Transfer Architectures, J. Phys. Chem. C (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b05411

2809 Chong Wang, Chen Guo, Computational study on the interaction of nucleobases with boron‐rich boron nitride nanotubes, Int. J. Quant. Chem., e25757 (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25757

2810 Ning-Xi Zhang, Ai-Min Ren, Li Fei Ji, et al., Theoretical Investigations on Molecular Packing Motifs and Charge Transport Properties of a Family of Trialkylsilylethynyl Modified Pentacenes/Anthradithiophenes, J. Phys. Chem. C (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b06527

2811 Harjinder Singh, The mechanistic study of reaction between N-benzoyl carbamates and aliphatic/aromatic amines for synthesis of substituted N-benzoyl urea derivatives: a DFT approach, Struct. Chem. (2018) https://link.springer.com/article/10.1007/s11224-018-1171-8

2812 Haiming Wu, Chengqian Yuan, Hanyu Zhang, et al., Ultrafast Deep-ultraviolet Laser Ionization Mass Spectrometry Applicable to Identify Phenylenediamine Isomers, Anal. Chem. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.8b03167

2813 Kun Yuan, Rui‐Sheng Zhao, Meng‐Yang Li, et al., Noncovalent interactions between O6‐corona[6]arene nanorings and fullerenes C60 and C70: atypical ring ball‐shaped host‐guest systems, J. Phys. Org. Chem. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.3892

2814 Santiago Aparicio, Cafer T. Yavuz, Mert Atilhan, Structural Elucidation of Covalent Organic Polymers (COP) and Their Linker Effect on Gas Adsorption Performance via Density Functional Theory Approach, ChemSelect (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/slct.201801849

2815 Swah Mohd. Nashre-ul-Islam, Debajit Dutta, Ankur K.Guha, Manjit K. Bhattacharyya, An unusual werner type clathrate of Mn(II) benzoate involving energetically significant weak CH⋯C contacts: A combined experimental and theoretical study, J. Mol. Struct., 1175, 130 (2019) https://www.sciencedirect.com/science/article/pii/S0022286018309207

2816 Vivek Sharma, Plinio Cantero-López, Osvaldo Yañez-Osses, Ashish Kumar, Effect of Cosolvents DMSO and Glycerol on the Self-Assembly Behavior of SDBS and CPC: An Experimental and Theoretical Approach, J. Chem. Eng. Data (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jced.8b00326

2817 P.K. Sruthi, Nagarajan Ramanathan, Shubhra Sarkar, Sundararajan Kalyanasundaram, Pentavalent Phosphorus as a Unique Phosphorus Donor in POCl3 Homodimer and POCl3-H2O Heterodimer: Matrix Isolation Infrared Spectroscopic and Computational Studies, Phys. Chem. Chem. Phys. (2018) https://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp03937b#!divAbstract

2818 Najmeh Mostafavi, Ali Ebrahimi, The role of chlorine substituents in lichexanthones properties: the ionic and halogen bond interactions, Theor. Chem. Acc., 137, 117 (2018) https://link.springer.com/article/10.1007/s00214-018-2294-0

2819 M. Darvish Ganji, H. Tavassoli Larijani, R. Alamol-hoda, M. Mehdizadeh, First-principles and Molecular Dynamics simulation studies of functionalization of Au32 golden fullerene with amino acids, Sci. Rep., 11400 (2018) https://www.nature.com/articles/s41598-018-29887-5

2820 Hui Wen, Teng Huang, Chun-Yu Wang, et al., A study on the microscopic mechanism of methanesulfonic acid-promoted binary nucleation of sulfuric acid and water, Atoms. Environ. (2018) https://www.sciencedirect.com/science/article/pii/S135223101830503X

2821 Haifeng Xu, High-order harmonic generation of aligned acetylene in elliptically polarized strong laser fields, Chin. J. Chem. Phys. (2018) http://cjcp.ustc.edu.cn/hxwlxb_en/ch/reader/view_abstract.aspx?file_no=201805280000002&flag=2

2822 Y. Premila Rachelin, C. James, Computational Approach, Spectroscopic Investigation and QTAIM Analysis of (2E)-3-(3, 4-Dimethoxyphenyl)-1-(4-Hydroxyphenyl) Prop-2-En-1-One, JASC: Journal of Applied Science and Computations, 5, 261 (2018) http://www.j-asc.com/gallery/33-july-852.pdf

2823 Igor K. Petrushenko, Konstantin B.Petrushenko, DFT study of single-walled carbon hollows as media for hydrogen storage, Comput. Theor. Chem. (2018) https://www.sciencedirect.com/science/article/pii/S2210271X18303761

2824 Lu Huang, Yanxia Li, Qi Lin, et al., Enantioselective permeations of amino acids through l-proline-modified gold nanochannel membrane: an experimental and theoretical study, Amino Acids (2018) https://link.springer.com/article/10.1007/s00726-018-2629-0

2825 Teng Fei, Yao Du, Chunlin He, Siping Pang, Theoretical investigations on azole-fused tricyclic 1,2,3,4-tetrazine-2-oxides, RSC Adv., 8, 2723 (2018) https://pubs.rsc.org/en/content/articlehtml/2018/ra/c8ra05274c

2826 Debajit Dutta, S. Mohd. Nashre-ul-Islam, Utpal Saha, et al., Structural Topology of Weak Non-covalent Interactions in a Layered Supramolecular Coordination Solid of Zinc Involving 3-Aminopyridine and Benzoate: Experimental and Theoretical Studies, J. Chem. Crystallogr. (2018) https://link.springer.com/article/10.1007/s10870-018-0723-5

2827 Fehmi Bardak, Experimental and DFT analysis of structural and spectroscopic features of nitroterephthalic acid, and computational insights into its molecular interactions with hER-α via molecular docking, J. Mol. Struct. (2018) https://www.sciencedirect.com/science/article/pii/S0022286018309360

2828 R. Kh. Shayakhmetova, E. M. KhamitovA. G. Mustafin, Modeling the Self-Assembly of 5-Hydroxy-6-methyluracil within Electrostatic Potential Approach, Russ. J. Phys. Chem. A, 92, 1523 (2018) https://link.springer.com/article/10.1134/S003602441808023X

2829 Saied M.Soliman, Sobhy E. Elsilk, Synthesis, X-ray structure, DFT and antimicrobial studies of Ag(I) complexes with nicotinic acid derivatives, J. Photochem. Photobiol. B. (2018) https://www.sciencedirect.com/science/article/pii/S1011134418304767

2830 Ranjini Sarkar, T K Kundu, Density functional theory studies on PVDF/ionic liquid composite systems, J. Chem. Sci., 130, 115 (2018) https://link.springer.com/article/10.1007/s12039-018-1522-4

2831 HuiLi Xu, JianBo Cheng, HaiBei Li, Tetrel bonds between PhSiF3/PhTH3 (T = Si, Ge, Sn) and H3ZO (Z = N, P, As): A pentacoordinate silicon (IV) complex, Int. J. Quant. Chem. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25660

2832 Alexander S. Novikov, Strong metallophilic interactions in nickel coordination compounds, Inorg. Chim. Acta (2018) https://www.sciencedirect.com/science/article/pii/S0020169318310144

2833 Xianfeng Yi, Kangyu Liu, Wei Chen, et al., On the Origin and Structure Characteristics of Tri-coordinated Extraframework Aluminum Species in Dealuminated Zeolites, J. Am. Chem. Soc. (2018) https://pubs.acs.org/doi/abs/10.1021/jacs.8b04819

2834 Ying Li, Shouying Huang, Zaizhe Cheng, et al., Synergy between Cu and Brønsted acid sites in carbonylation of dimethyl ether over Cu/H-MOR, J. Catal., 365, 440 (2018) https://www.sciencedirect.com/science/article/pii/S0021951718302483

2835 Fei Sun, HaoBin Wu, Xin Liu, et al., A high-rate and ultrastable anode enabled by boron-doped nanoporous carbon spheres for high-power and long life lithium ion capacitors, Mater. Today Energy, 9, 428 (2018) https://www.sciencedirect.com/science/article/pii/S2468606918300534

2836 K. Sarojinidevi, P. Subramani, Mani Jeeva, et al., Synthesis, molecular structure, quantum chemical analysis, spectroscopic and molecular docking studies of N-(Morpholinomethyl) succinimide using DFT method, J. Mol. Struct. (2018) https://www.sciencedirect.com/science/article/pii/S0022286018309268

2837 Yang-Yang Fan, Dandan Chen, Ze-Ao Huang, et al., An isolable catenane consisting of two Möbius conjugated nanohoops, Nat. Commun., 9, 3037 (2018) https://www.nature.com/articles/s41467-018-05498-6

2838 Mojtaba Alipour, Zeinab Badooei, Toward Electron Correlation and Electronic Properties from the Perspective of Information Functional Theory, J. Phys. Chem. A, 122, 6424 (2018) https://pubs.acs.org/doi/10.1021/acs.jpca.8b05703

3839 Guangyao Zhou, A Quantum Chemistry Study of the Chemical Bond (3), Journal of Advances in Physical Chemistry, 7, 121 (2018) https://www.hanspub.org/journal/PaperInformation.aspx?paperID=26323

3840 Jiazhen Xu, Lingao Yi, Yongxiao Mou, et al., Effect of a molecule of imidazolium bromide ionic liquid on the structure and properties of cytosine by density functional theory, Chem. Phys. Lett., 708, 109 (2018) https://www.sciencedirect.com/science/article/pii/S0009261418306274

3841 Yan Jin, Juan Wang, Qian Gou, et al., Shape and non-bonding interactions in the formic acid-difluoromethane complex by rotational spectroscopy, Spectrochim. Acta A, 206, 185 (2019) https://www.sciencedirect.com/science/article/pii/S1386142518307741

3842 Alka Devi, Vikas D. Ghule, Replacement of an Azide Group with Carbonyl‐Azide in Nitrogen‐Rich Energetic Materials: Searching for Possible Alternatives with a Computational Approach, ChemistrySelect, 3, 8651 (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/slct.201801413

3843 Leo Yuxiu Li, Nathan A. Seifert, Fan Xie, et al., A spectroscopic and ab initio study of the hydrogen peroxide–formic acid complex: hindering the internal motion of H2O2, Phys. Chem. Chem. Phys. (2018) https://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp03342k

3844 Nikolay Pushkarevsky, Elena Chulanova, Leonid Shundrin, et al., Radical Anions, Radical‐Anion Salts and Anionic Complexes of 2,1,3‐Benzochalcogenadiazoles (S, Se, Te), Chem. Eur. J. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201803465

3845 Nagarajan Natarajan, Lin-Xi Shi, Hui Xiao, et al., Using Phosphorescent PtAu3 Clusters for Superior Solution-Processable Organic Light Emitting Diodes with Very Small Efficiency Roll-Off, J. Mater. Chem. C (2018) https://pubs.rsc.org/en/content/articlehtml/2018/tc/c8tc03270j

3846 Zhengyang Gao, Minghui Li, Yao Sun, Weijie Yang, Effects of oxygen functional complexes on arsenic adsorption over carbonaceous surface, J. Hazard. Mater. (2018) https://www.sciencedirect.com/science/article/pii/S0304389418307076

3847 Benson Joseph, Koushik Saha, Rini Prakash, et al., Chalcogenolato-Bridged Dinuclear Half Sandwich Complexes of Ruthenium and Iridium, Inorg. Chim. Acta (2018) https://www.sciencedirect.com/science/article/pii/S0020169318308983

3848 Yu Dawei, Zhang Xiaojuan, Wang Zhiming, et al., Theoretical investigation of the effects of various substituents on the large energy gap between triplet excited-states of anthracene, RSC Adv., 8, 27979 (2018) https://pubs.rsc.org/en/content/articlehtml/2018/ra/c8ra04264k

3849 Manas Ghara, Debdutta Chakraborty, Pratim K. Chattaraj, Confinement induced catalytic activity in a Diels-Alder reaction: comparison among various CB[n], n = 6–8, cavitands, J. Mol. Model., 24, 228 (2018) https://link.springer.com/article/10.1007/s00894-018-3765-x

3850 Jinfeng Zhao, Hao Dong, Huan Yang, Yujun Zheng, Exploring and elaborating the novel excited state dynamical behavior for bisflavonol system, Org. Chem. Front. (2018) https://pubs.rsc.org/en/content/articlehtml/2018/qo/c8qo00688a

2851 Peifang Li, Xindi Du, Jingjing Wang, et al., Probing the Structural Evolution and Stabilities of Medium-Sized MoBn0/- Clusters, J. Phys. Chem. C (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b05759

2852 Lingling Lv, Kui Liu, Kun Yuan, et al., Thermally activated delayed fluorescence processes for Cu(I) complexes in solid-state: a computational study using quantitative prediction, RSC Adv., 8, 28421 (2018) https://pubs.rsc.org/en/content/articlehtml/2018/ra/c8ra04978e

2853 Ivaylo Tankov, Rumyana Yankova, Theoretical (density functional theory) studies on the structural, electronic and catalytic properties of the ionic liquid 4-amino-1H-1,2,4-triazolium nitrate, J. Mol. Liq. (2018) https://www.sciencedirect.com/science/article/pii/S0167732218333245

2854 Hao Li, Jie Zhong, Hanna Vehkamaki, et al., Self-Catalytic Reaction of SO3 and NH3 to Produce Sulfamic Acid and Its Implication to Atmospheric Particle Formation, J. Am. Chem. Soc. (2018) https://pubs.acs.org/doi/abs/10.1021/jacs.8b04928

2855 Arsenio P. Vasconcelos Neto, Daniel Francisco Scalabrini Machado, Thiago O. Lopes, et al., Explicit Aqueous Solvation Treatment of Epinephrine from Car-Parrinello Molecular Dynamics: Effect of Hydrogen Bonding on the Electronic Absorption Spectrum, J. Phys. Chem. B (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.8b06110

2856 Shunwei Chen, Naeem Ullah, Ruiqin Zhang, et al., Exciton Self-Trapping in sp2 Carbon Nanostructures Induced by Edge Ether Groups, J. Phys. Chem. Lett., 9, 4857 (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.8b01972

2857 Anna V Pomogaeva, Manfred Scheer, Alexey Y Timoshkin, Why do B‐P and Al‐P polymers differ? Structures, stability and electronic properties of chain and ring [H2PEH2]n oligomers (E = B, Al; n = 1‐15), Chem. Eur. J. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201803008

2858 Lin-Yan Feng, Jin-Chang Guo, Peng-Fei Li, Hua-Jin Zhai, Boron-based binary Be6B10(2-) cluster: three-layered aromatic sandwich, electronic transmutation, and dynamic structural fluxionality, Phys. Chem. Chem. Phys. (2018) https://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp04332a#!divAbstract

2859 Jiangen Huang, Yin-Feng Wang, Guangpei Zhou, et al., Theoretical Insights into the Magneto-Structural Correlation: Comparison between Series of Copper(I) and Silver(I) Metal Complexes with Nitronyl Nitroxide Radicals, Comput. Theor. Chem. (2018) https://www.sciencedirect.com/science/article/pii/S2210271X18304183

2860 Huan Tang, Ying Zhao, Sujie Shan, et al., Theoretical Insight into the Adsorption of Aromatic Compounds on Graphene Oxide, Environ. Sci.: Nano (2018) https://pubs.rsc.org/en/content/articlelanding/2018/en/c8en00384j#!divAbstract

2861 Diego Cortés‐Arriagada, Daniela E. Ortega, Effects on the aromatic character of DNA/RNA nucleobases due to its adsorption onto graphene, Int. J. Quant. Chem. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25699

2862 Wiktor Zierkiewicz, Mariusz Michalczyk, Steve Scheiner, Regium Bonds between Mn Clusters (M= Cu, Ag, Au and n=2-6) and Nucleophiles NH3 and HCN, Phys. Chem. Chem. Phys. (2018) https://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp03883j

2863 Farideh Badichi Akher, Abdolkarim Farrokhzadeh, Bahareh Honarparvar, Effect of substituent and π-stacking interaction on the metal chelation ability of 7-subestituted 2-oxyisoquinoline-1,3(2H,4H)-diones as an HIV integrase inhibitor: A DFT study, J. Mol. Struct., 1175, 734 (2019) https://www.sciencedirect.com/science/article/abs/pii/S0022286018309918

2864 Fujun Li, Liubin Wang, Youxuan Ni, 3D Porous Tin Enabled by Tuneable Redox Potential as An Advanced Electrode for Sodium‐Ion Battery, ChemSusChem (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/cssc.201801662

2865 Dharitri Das, Muntazir Saba Khan, Gayatree Barik, et al., Computational Approach to Unravel the Role of Hydrogen Bonding in the Interaction of NAMI-A with DNA Nucleobases and Nucleotides, J. Phys. Chem. A (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b12617

2866 Fengjuan Wang, Shengping Wu, Jinyang Jiang, Investigation on Purine Corrosion Inhibitions via Quantum Chemical Calculation, CMES: Computer Modeling in Engineering & Sciences, 116, 1 (2018) http://www.techscience.com/doi/10.3970/cmes.2018.903.834.html

2867 Gourhari Jana, Sudip Pan, Gabriel Merino, Pratim Kumar Chattaraj, Noble Gas Inserted Metal Acetylides (Metal = Cu, Ag, Au), J. Phys. Chem. A (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.8b05404

2868 Qianqian Shi, Yang Wang, Yanyan Wang, et al., Insights into N-heterocyclic carbene-catalyzed [3 + 4] annulation reactions of 2-bromoenals with N-Ts hydrazones, Org. Chem. Front. (2018) https://pubs.rsc.org/en/content/articlehtml/2018/qo/c8qo00716k

2869 Zunbin Duan, Tingting Bu, He Bian, et al., Effective Removal of Phenylamine, Quinoline and Indol from Light Oil by β-Cyclodextrin Aqueous Solution through Molecular Inclusion, Energy Fuels (2018) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.8b02086

2870 Puspendra Singh, Anand K.Gupta, Sagar Sharma, et al., Synthesis and Characterization of N,N’,C-bound Organotellurium(IV) and Organomercury(II) Derivatives, Inorg. Chim. Acta (2018) https://www.sciencedirect.com/science/article/pii/S0020169318306807

2871 James E. Allen, W. Scott Kassel, Nicholas A. Piro, Synthesis, structures and characterization of complexes containing a 2,6-bis(guanidinyl)pyridine ligand on iron(II), cobalt(II), nickel(II), copper(I), copper(II) and zinc(II), Polyhedron (2018) https://www.sciencedirect.com/science/article/pii/S0277538718304777

2872 Zhaoyuan Yu, Zhichao Jin, Meng Duan, et al., Toward a Predictive Understandings of Phosphine-Catalyzed [3+2] Annulation of Allenoates with Acrylate or Imine, J. Org. Chem. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.joc.8b01259

2873 Yang-Yang Xing, Jian-Biao Liu, Chuan-Zhi Sun, et al., Mechanistic Exploration of Cp*CoIII/RhIII-Catalyzed Carboamination/Olefination of N-Phenoxyacetamides with Alkenes, Inorg. Chem. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.8b01352

2874 Haijie Zhang, Wei Wang, Shuangqi Pi, et al., Gas phase transformation from organic acid to organic sulfuric anhydride: Possibility and atmospheric fate in the initial new particle formation, Chemosphere (2018) https://www.sciencedirect.com/science/article/pii/S0045653518315558

2875 Pan An, Rajini Anumula, Haiming Wu, et al., Charge Transfer Interactions of Pyrazine with Ag12 Clusters——Towards Precise SERS Chemical Mechanism, Nanoscale (2018) https://pubs.rsc.org/en/content/articlehtml/2018/nr/c8nr05253k

2876 I. K. Petrushenko, K. B. Petrushenko, Optical properties of bilayer quantum dot models based on coronene and its BN analogues with a BODIPY dye: Theoretical TD-CAM-B3LYP-D3 investigation, Spectrochim. Acta A (2018) https://www.sciencedirect.com/science/article/pii/S1386142518308060

2877 Ke Chen, Li Yang, Ziye Wu, et al., Computational Study on Tunability of Woven Covalent Organic Framework for Photocatalysis, Phys. Chem. Chem. Phys. (2018) https://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp04373f

2878 Jyotirmoy Deb, Debolina Paul, Utpal Sarkar, Paul W. Ayers, Characterizing the sensitivity of bonds to the curvature of carbon nanotubes, J. Mol. Model., 24, 249 (2018) https://link.springer.com/article/10.1007/s00894-018-3793-6

2879 Rakesh Parida, G. Naaresh Reddy, Ajay Khanna, et al., Ligand Driven Electron Counting Rule Selection: A Case Study for Ge5R Complex, Int. J. HIT. TRANSC: ECCN, 4, 1 (2018) https://www.researchgate.net/profile/Gourisankar_Roymahapatra/publication/326942324_Ligand_Driven_Electron_Counting_Rule_Selection_A_Case_Study_for_Ge5R_Complex/links/5b7a8907a6fdcc5f8b55c182/Ligand-Driven-Electron-Counting-Rule-Selection-A-Case-Study-for-Ge5R-Complex.pdf

2880 Mehrangiz Torkzadeh, Majid Moosavi, A combined molecular dynamics simulation and quantum mechanics study on the physisorption of biodegradable CBNAILs on h-BN nanosheets, J. Chem. Phys., 149, 074704 (2018) https://aip.scitation.org/doi/abs/10.1063/1.5039476

2881 Gangqiang Yu, Chengna Dai, Hui Gao, et al., Capturing Condensable Gases with Ionic Liquids, Ind. Eng. Chem. Res. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.8b02420

2882 Simplicio González-Montiel, René Velázquez-Jiménez, Diego Martínez-Otero, et al., Synthesis and characterization of azathiaethers macrocyclic rings decorated with one or two 2-pyridylmethyl fragments, J. Mol. Struct. (2018) https://www.sciencedirect.com/science/article/pii/S0022286018310093

2883 Jianhui Han, Xiaochun Liu, Chaofan Sun, et al., Ingenious modification of molecular structure effectively regulates excited-state intramolecular proton and charge transfer: a theoretical study based on 3-hydroxyflavone, RSC Adv., 8, 29589 (2018) https://pubs.rsc.org/en/content/articlehtml/2018/ra/c8ra05812a

2884 Junqing Yang, Guixiang Wang, Xuedong Gong, et al., High-Energy Nitramine Explosives: A Design Strategy from Linear to Cyclic to Caged Molecules, ACS Omega, 3, 9739 (2018) https://pubs.acs.org/doi/full/10.1021/acsomega.8b00614

2885 Thibault Gendron, Kerstin Sander, Klaudia Cybulska, et al., Ring-Closing Synthesis of Dibenzothiophene Sulfonium Salts and Their Use as Leaving Groups for Aromatic 18F-Fluorination, J. Am. Chem. Soc. (2018) https://pubs.acs.org/doi/abs/10.1021/jacs.8b06730

2886 Ying-Qin Zhao, Lei Liu, Cui-E Hu, Yan Cheng, Ab initio investigation of structure, stability, thermal behavior and infrared spectra of (BN)4 cluster, Comput. Theor. Chem., 1141, 1 (2018) https://www.sciencedirect.com/science/article/pii/S2210271X18304699

2887 Mohammad Ghashghaee, Mehdi Ghambarian, Adsorption of toxic mercury, lead, cadmium, and arsenic ions on black phosphorous nanosheet: first-principles calculations, Struct. Chem. (2018) https://link.springer.com/article/10.1007/s11224-018-1173-6

2888 Zhe Tang, Meiheng Lu, Kangjing Liu, et al., Solvation effect on the ESIPT mechanism of 2-(4′-amino-2′-hydroxyphenyl)-1H-imidazo-[4,5-c]pyridine, J. Photochem. Photobiol. A (2018) https://www.sciencedirect.com/science/article/pii/S1010603018303770

2889 Matthew A. Johnson, Christopher Flinn, Yuming Zhao, Computational Mechanistic Analysis of Intramolecular Cycloadditions of the 1,3-Dithiolium Cation with Adjacent Alkene and Allene Functional Groups, ACS Omega, 3, 9770 (2018) https://pubs.acs.org/doi/full/10.1021/acsomega.8b01332

2890 Yu Zhang, Chia-Hua Wu, Judy I-Chia Wu, Why do A•T and G•C Self-Sort? Hückel Aromaticity as a Driving Force for Electronic Complementarity in Base Pairing, Org. Biomol. Chem. (2018) https://pubs.rsc.org/en/content/articlehtml/2018/ob/c8ob01669k

2891 Jinchao Ma, Guangbin Cheng, Xuehai Ju, et al., Amino-nitramino functionalized triazolotriazines: making a good balance between high energy and low sensitivity, Dalton Trans. (2018) https://pubs.rsc.org/en/content/articlelanding/2018/dt/c8dt03126f#!divAbstract

2892 Tao Lu, Junhua Chen, Jiaqi Zhang, et al., Structure, Conformational Equilibria, and Weak Hydrogen Bonding in the CH2F2−CF3CH2F Dimer, ChemPhysChem (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.201800636

2893 Xingman Liu, Min Zhang, Shuang Yu, et al., Beryllium-Beryllium only double-π bonds in the octahedral cluster of Be2(μ2-X)4 (X=Li, Cu, BeF), Phys. Chem. Chem. Phys. (2018) https://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp04600j

2894 Ming-Ru Li, Nan Zhang, Feng-Shou Zhang, A simulation study of water property changes using geometrical alteration in SPC/E, Chin. Phys. B, 27, 083103 (2018) http://cpb.iphy.ac.cn/article/2018/1951/cpb_27_8_083103.html

2895 Pedro Jorge Silva, Carlos E. P. Bernardo, The Influence of Alkyne and Azide Substituents on the Choice of the Reaction Mechanism of the Cu+-Catalyzed Addition of Azides to Iodoalkynes, J. Phys. Chem. A (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.8b06894

2896 Dun-Qi Wu, Zhen-Yu Guan, Yi Peng, et al., Iron(II) Chloride‐Catalyzed Nitrene Transfer Reaction for Dearomative Amination of β‐Naphthols with Aryl Azides, Adv. Synth. Catal. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/adsc.201800810

2897 Yueping Wang, Jiangyuan Wang, Peng Zhong, et al., Molecular insight into the interaction mechanisms of an annulated pyrazole (DB08446) with HIV-1 RT: a QM and QM/QM study, Monatshefte für Chemie - Chemical Monthly (2018) https://link.springer.com/article/10.1007/s00706-018-2239-2

2898 Zeyu Liu, Shugui Hua, Guohua Wu, Extended First Hyperpolarizability of Quasi-Octupolar Molecules by Halogenated Methylation: Whether the Iodine Atom is the Best Choice, J. Phys. Chem. C (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b04167

2899 Teng Fei, Yao Du, Peng Chen, et al., N-Fluoro functionalization of heterocyclic azoles: a new strategy towards insensitive high energy density materials, New J. Chem. (2018) https://pubs.rsc.org/en/content/articlehtml/2018/nj/c8nj03748e

2900 Guiping Tan, Liqi Wang, Shoushan Wang, et al., Synthesis, photoluminescence and electroluminescence of triphenylphosphine functionalized cyclometalated iridium(III) complexes, Dyes Pigments (2018) https://www.sciencedirect.com/science/article/pii/S0143720818313561

2901 Xiao-Jiao Deng, Yunpeng Su, Zhijie Li, et al., Terahertz Spectroscopy and Vibrational Analysis of Sulfur Mustard by Quantum Chemical Calculations, Comput. Theor. Chem. (2018) https://www.sciencedirect.com/science/article/pii/S2210271X18304845

2902 Gangqiang Yu, Yifan Jiang, Zhigang Lei, Pentafluoroethane Dehydration with Ionic Liquids, Ind. Eng. Chem. Res. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.8b02790

2903 Meenakshi Joshi, Ayan Ghosh, Aditi Chandrasekar, Tapan K. Ghanty, Counter–Intuitive Stability in Actinide Encapsulated Metalloid Clusters with Broken Aromaticity, J. Phys. Chem. C (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b05883

2904 Felipe Silveira de Souza Schneider, Maximiliano Segala, Giovanni Finoto Caramori, et al., How Do Secondary Phosphine Oxides Interact with Silver Nanoclusters? Insights from Computation, J. Phys. Chem. C (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b06244

2905 Jun Teng, Minqi Chen, Yanyu Xie, et al., Hierarchically Porous Single Nanocrystals of Bimetallic Metal-Organic Framework for Nanoreactors with Enhanced Conversion, Chem. Mater. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.8b02884

2906 Tatiana Magdesieva, Oleg Levitskiy, Oleg Nikitin, et al., Competitive routes for electrochemical oxidation of substituted diarylamines: the guidelines, ChemElectroChem (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/celc.201801177

2907 Arshad Mehmood, Stephanie Ing Jones, Peng Tao, Benjamin G. Janesko, An Orbital-Overlap Complement to Ligand and Binding Site Electrostatic Potential Maps, J. Chem. Inf. Model. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jcim.8b00370

2908 Alexander N.Isaev, Ammonia and phosphine complexes with proton donors. Hydrogen bonding from the backside of the N(P) lone pair, Comput. Theor. Chem. (2018) https://www.sciencedirect.com/science/article/pii/S2210271X18305000

2909 Yan-Xia Han, Chao Kong, Li-Jie Hou et al., Theoretical research on the effect of Eosin Y adsorption action on Ru4 and Pt4 clusters on the hydrogen evolution performance, Comput. Theor. Chem. (2018) https://www.sciencedirect.com/science/article/pii/S2210271X18304961

2910 Xiang Zhang, Qiang Guo, Yuchen Zhang, et al., Dipotassium 1,2,4-diazaphospholide dianion radical as an organometallic building block: The first 1,2-diaza-4-phosphine ruthenocene, Dalton Trans. (2018) https://pubs.rsc.org/en/content/articlehtml/2018/dt/c8dt03185a

2911 Abdulhakim A. Ahmed, Are there analogues of the indenyl effect in larger ring systems: a DFT study of hydride attack on [Mn(CO)3(naphthalene)]+ and [Cr(CO)3(benzotropylium)]+, Struct. Chem. (2018) https://link.springer.com/article/10.1007/s11224-018-1179-0

2912 Muyoung Kim, Junghwan Moon, Joonmyung Choi, et al., Multiscale Simulation Approach on Sub-10 nm Extreme Ultraviolet Photoresist Patterning: Insights from Nanoscale Heterogeneity of Polymer, Macromolecules (2018) https://pubs.acs.org/doi/abs/10.1021/acs.macromol.8b01290

2913 Mohammad Ghashghaee, Mehdi Ghambarian, Initiation of heterogeneous Schrock-type Mo and W oxide metathesis catalysts: A quantum thermochemical study, Comput. Mater. Sci., 155, 197 (2018) https://www.sciencedirect.com/science/article/pii/S0927025618305512

2914 Xiezhen Zhou, Siqi Liu, Hongxia Yu, et al., Electrochemical oxidation of pyrrole, pyrazole and tetrazole using a TiO2 nanotubes based SnO2-Sb/3D highly ordered macro-porous PbO2 electrode, J. Electroanal. Chem., 826, 181 (2018) https://www.sciencedirect.com/science/article/pii/S1572665718305769

2915 Huiling Tan, Qibin Chen, Tingting Chen, Honglai Liu, Selective Adsorption and Separation of Xylene Isomers and Benzene/Cyclohexane with Microporous Organic Polymers POP-1, ACS Appl. Mater. Interfaces (2018) https://pubs.acs.org/doi/abs/10.1021/acsami.8b11657

2916 Jonathan Tanti, Meghan Lincoln, Andy Kerridge, Decomposition of d- and f-Shell Contributions to Uranium Bonding from the Quantum Theory of Atoms in Molecules: Application to Uranium and Uranyl Halides, Inorganics, 6, 8 (2018) http://www.mdpi.com/2304-6740/6/3/88

2917 Oldamur Holloczki, Alexander Wolff, Julia Pallmann, et al., Spontaneous Substitutions on Phosphorus Trihalides in Imidazolium Halide Ionic Liquids: A Grotthuss Diffusion of Anions? Chem. Eur. J. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201803558

2918 Jorge Gutiérrez-Flores, Alfredo Moreno, Francisco J. Vázquez, et al., Cycloaddition reactions of pristine and endohedral fullerene molecules: possible anticancer activity, J. Mol. Model., 24, 268 (2018) https://link.springer.com/article/10.1007/s00894-018-3778-5

2919 Hang Li, Botao Wu, Jianhui Wang, et al., Efficient and stable Ru(III)‐choline chloride catalyst system with low Ru content for non‐mercury acetylene hydrochlorination, Chinese J. Catal. 39, 1770 (2018) https://www.sciencedirect.com/journal/chinese-journal-of-catalysis

2920 Fei Sun, Zhibin Qu, Jihui Gao, et al., In Situ Doping Boron Atoms into Porous Carbon Nanoparticles with Increased Oxygen Graft Enhances both Affinity and Durability toward Electrolyte for Greatly Improved Supercapacitive Performance, Adv. Funct. Mater. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.201804190

2921 Lev E. Zelenkov, Daniil M. Ivanov, Margarita S. Avdontceva, Tetrachloromethane as halogen bond donor toward metal-bound halides, Zeitschrift für Kristallographie - Crystalline Materials (2018) https://www.degruyter.com/view/j/zkri.ahead-of-print/zkri-2018-2111/zkri-2018-2111.xml

2922 Alejandro Morales‐Bayuelo, Jesús Sánchez‐Márquez, Gourhari Jana, Pratim Kumar Chattaraj, Analyzing torquoselectivity in a series of unusual ring‐opening reactions through bond reactivity indices and the adaptive natural density partitioning method, Int. J. Quant. Chem. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25778

2923 Sergey Yu. Ketkov, Elena A. Rychagova, Sheng-Yuan Tzeng, Wen Bih Tzeng, TD DFT insights into unusual properties of excited sandwich complexes: Structural transformations and vibronic interactions in Rydberg-state bis(η6-benzene)chromium, Phys. Chem. Chem. Phys. (2018) https://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp04845b

2924 Rui Wei, Xiuting Chen, Yu Gong, Infrared Spectra of the SO2F2- Anion in Solid Argon and Neon, J. Phys. Chem. A (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.8b07756

2925 Christina Susan Abraham, S. Muthu, Johanan Christian Prasana, Spectroscopic profiling (FT-IR, FT-Raman, NMR and UV-Vis), autoxidation mechanism (H-BDE) and molecular docking investigation of 3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine by DFT/TD-DFT and molecular dynamics: a potential SSRI drug, Comput. Biol. Chem. (2018) https://www.sciencedirect.com/science/article/pii/S1476927118303864

2926 Zhi-Feng Li, Xiao-Ping Yang, Hui-Xue Li, Guo-Fang Zuo, Phosphorescent Modulation of Metallophilic Clusters and Recognition of Solvents through a Flexible Host-Guest Assembly: A Theoretical Investigation, Nanomater. (2018) http://www.mdpi.com/2079-4991/8/9/685

2927 Rosa Pujales-Paradela, Aurora Rodríguez-Rodríguez, Antonella Gayoso-Padula, et al., On the Consequences of the Stereochemical Activity of the Bi(III) 6s2 Lone Pair in Cyclen-based Complexes. The [Bi(DO3A)] Case., Dalton Trans. (2018) https://pubs.rsc.org/en/content/articlehtml/2018/dt/c8dt02602e

2928 Manna Huang, Jie Zhou, Ke Xu, et al., Enhancement of the excited-state intramolecular proton transfer process to produce all-powerful DSE molecules for bridging the gap between ACQ and AIE, Dyes Pigments (2018) https://www.sciencedirect.com/science/article/pii/S0143720818307241

2929 HUSSAIN AHMED ABRO, BAODONG ZHAO, WEIXIANG HAN, et al., Effects of conjugation on the properties of alkynylcarbazole compounds: experimental and theoretical study, Bull. Mater. Sci. (2018) https://www.ias.ac.in/public/Volumes/boms/forthcoming/BOMS-D-18-00009.pdf

2930 Xiuli Xia, Yuanzhi Shao, Quantum mechanical studies of full‐shell noble metal nanoclusters in water, Int. J. Quant. Chem. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25709

2931 Panwang Zhou, Why the lowest electronic excitations of rhodamines are overestimated by time‐dependent density functional theory, Int. J. Quant. Chem. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25780

2932 Jiguang Du, Gang Jiang, Strong interaction between 5f-electron atoms (Th-Cm) and point-defect graphene, Solid State Ionics, 325, 221 (2018) https://www.sciencedirect.com/science/article/pii/S0167273818304004

2933 N. I. Belaya, A. V. Belyi, O. M. Zarechnaya, et al., Transition State Structure and Mechanism of the Reaction of Hydroxybenzenes with N-Centered Radical in Non-Ionizing Media, Russ. J. Gen. Chem., 88, 1351 (2018) https://link.springer.com/article/10.1134/S013434751807001X

2934 Sergey V. Baykov, Uladzislava Dabranskaya, Daniil Ivanov, et al., Pt/Pd and I/Br Isostructural Exchange Provides Formation of C–I•••Pd, C–Br•••Pt, and C–Br•••Pd Metal-involving Halogen Bonding, Cryst. Growth Des. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.8b00762

2935 Haiming Wu, Chengqian Yuan, Chenghui Zeng, Zhixun Luo, Quantum Tunneling Tautomer of N,N-Dimethyl-p-toluidine Dehydrogenates Identified by Deep-UV Laser Ionization Mass Spectroscopy, ACS Omega, 3, 10743 (2018) https://pubs.acs.org/doi/full/10.1021/acsomega.8b01840

2936 Jie Pan, Fei Wang, YiQi Pan, et al., The reason why a kind of diketopyrrolopyrrole‐analogue can act as acceptors: Theoretical study and characterization, Int. J. Quant. Chem. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25782

2937 Lorenzo Poggini, Mathieu Gonidec, Juan H. González‐Estefan, et al., Vertical Tunnel Junction Embedding a Spin Crossover Molecular Film, Adv. Elect. Mater. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/aelm.201800204

2938 Luciana Ruschel Tallini, Estudio de los alcaloides de las Amaryllidaceae como fuente de nuevas moléculas bioactivas, Dissertation of Universitat de Barcelona (2018) https://www.tdx.cat/handle/10803/650349

2939 Fernando J. Mejia-Rivera, José G. Alvarado-Rodríguez, Noemí Andrade-López, et al., Intramolecular interactions Sn–D in organotin heterocyclic compounds [{D(C6H4CH2)}SnBr2], Inorg. Chem. Commun., 97, 44 (2018) https://www.sciencedirect.com/science/article/pii/S138770031830546X

2940 Andrew Kenny, Alba Pisarello, Arron Bird, et al., A challenging redox neutral Cp*Co(III)-catalysed alkylation of acetanilides with 3-buten-2-one: synthesis and key insights into the mechanism through DFT calculations, Beilstein J. Org. Chem., 14, 2366 (2018) https://www.beilstein-journals.org/bjoc/articles/14/212

2941 Qian Wang, Yanli Shao, Ming Lu, C8N12O8: A Promising Insensitive High-energy-density Material, Cryst. Growth Des. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.8b01016

2942 Yun Zhao, Weihua Wang, Wenling Feng, et al., Theoretical Insights into the Interaction Mechanisms between Nitric Acid and Nitrous Oxide Initiated by an Excess Electron, J. Phys. Chem. A (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.8b04775

2943 Wang Zhao-Qi, Wang Hai-Yan, Zhao-Yi Zeng, Cheng Yan, Ab initio investigation of possible lower-energy candidate structure for cationic water cluster (H2O) 12+ via particle swarm optimization method, Struct. Chem. (2018) https://link.springer.com/article/10.1007/s11224-018-1182-5

2944 Lingyun Zhu, Yuanping Yi, Zhixiang Wei, Exciton Binding Energies of Non-Fullerene Small Molecule Acceptors: Implication for Exciton Dissociation Driving Forces in Organic Solar Cells, J. Phys. Chem. C (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b07197

2945 Qiong Xie, Tingting Sun, Jun Zhu, Probing the Strongest Aromatic Cyclopentadiene Ring by Hyperconjugation, Organometallics (2018) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.8b00571

2946 Mehdi Ghambarian, Mohammad Ghashghaee, Zahra Azizi, Mahboobeh Balar, Structural diversity of metallacycle intermediates for ethylene dimerization on heterogeneous NiMCM-41 catalyst: a quantum chemical perspective, Struct. Chem. (2018) https://link.springer.com/article/10.1007/s11224-018-1184-3

2947 Ebrahim Nemati‐Kande, Mahdi Abbasi, Mohsen Doust Mohammadi, DFT, QTAIM and NBO Investigation of the Interaction of Rare Gases with Pristine and Decorated Boron Nitride Nanotube, ChemistrySelect, 3, 9833 (2018) https://onlinelibrary.wiley.com/doi/pdf/10.1002/slct.201802003

2948 Yoriko Sonoda, Norimitsu Tohnai, Ying Zhou, et al., Structures and Fluorescence Properties for the Crystals, Powders, and Thin Films of Dithienylhexatrienes: Effects of Positional Isomerism, Cryst. Growth Des. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.8b00509

2949 Anna A. Melekhova, Alexander S. Novikov, Alexey Yu. Dubovtsev, et al., Tris(3,5-dimethylpyralzoly)methane copper(I) complexes featuring one disubstituted cyanamide ligand, Inorg. Chim. Acta (2018) https://www.sciencedirect.com/science/article/pii/S0020169318306091

2950 Takefumi Yoshida, David Chukwuma Izuogu, Haitao Zhang, et al., Ln-Pt Electron Polarization Effects on the Magnetic Relaxation of Heterometallic Ho- and Er-Pt Complexes, Dalton Trans. (2018) https://pubs.rsc.org/en/content/articlehtml/2018/dt/c8dt03338b

2951 Ran Ding, Xue‐Peng Wang, Jing Feng, et al., Clarification of the Molecular Doping Mechanism in Organic Single‐Crystalline Semiconductors and their Application in Color‐Tunable Light‐Emitting Devices, Adv. Mater. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/adma.201801078

2952 Jiatao Zhang, Bing Bai, Meng Xu, et al., Thiols and Solvents Coordinated Cation Exchange Kinetics for Novel Semiconductor Nanocrystal Engineering, Angew. Chem. Int. Ed. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.201807695

2953 Guoliang Dai, Lei Chen, Xin Zhao, Catalytic oxidation mechanisms of carbon monoxide over single and double vacancy Cr-embedded graphene, J. Mater. Sci. (2018) https://link.springer.com/article/10.1007/s10853-018-2896-x

2954 Shuang Lv, Feng-Yang Bai, Xiu-Mei Pan, Liang Zhao, Theoretical insight into the role of urea in the hydrolysis reaction of NO2 as a source of HONO and aerosols, Environ. Chem. (2018) http://www.publish.csiro.au/EN/EN18083

2955 Xingye Zeng, Xinyan Xiao, Jiayi Chen, Hanlu Wang, Electron-hole interactions in choline-phosphotungstic acid boosting molecular oxygen activation for fuel desulfurization, Appl. Catal. B-Environ. (2018) https://www.sciencedirect.com/science/article/pii/S0926337318308683

2956 Fathima Rizwana B., S. Muthu, Johanan Christian Prasana, et al., SPECTROSCOPIC (FT-IR, FT-RAMAN) INVESTIGATION, TOPOLOGY (ESP, ELF, LOL) ANALYSES, CHARGE TRANSFER EXCITATION AND MOLECULAR DOCKING (DENGUE, HCV) STUDIES ON RIBAVIRIN, Chem. Data Collec. (2018) https://www.sciencedirect.com/science/article/pii/S2405830018301344

2957 Lin Zhou, Yanwen Zhang, Ran Fang, Lizi Yang, Theoretical investigation of gold(I)-catalyzed intramolecular SEAr in isoxazole derivatives: Mechanisms, origin of regioselectivity, and role of hydrogen acceptor, Mol. Catal., 460, 27 (2018) https://www.sciencedirect.com/science/article/pii/S2468823118304176

2958 K. Anbazhakan, K. Sadasivam, R. Praveena, Comparison of radical scavenging behavior of chromones dihydrogenistein and demethyltexasin—a DFT approach, Struct. Chem. (2018) https://link.springer.com/article/10.1007/s11224-018-1185-2

2959 Sadegh Kaviani, Siyamak Shahab, Masoome Sheikhi, DFT study on the selective complexation of Meso-2,3-dimercaptosuccinic acid with toxic metal ions (Cd2+, Hg2+ and Pb2+) for pharmaceutical and biological applications, J. Mol. Struct. (2018) https://www.sciencedirect.com/science/article/pii/S0022286018311050

2960 Yixiang Bao, Shanshan Deng, Xinshu Jiang, et al., Degradation of PFOA Substitute - GenX (HFPO-DA ammonium salt)： Oxidation with UV/Persulfate or Reduction with UV/Sulfite? Environ. Sci. Technol. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.est.8b02172

2961 Lei Yang, Jie Mao, Cheng-Zhu Yin, et al., Theoretical Studies on 4H-Cyclopenta[2,1-b:3,4-b‘]dithiophene-based Windmill-shaped Nanogrids with Low Reorganization Energies, Chem. Phys. (2018) https://www.sciencedirect.com/science/article/pii/S0301010418306876

2962 Mikhail V. Il'in, Alexander S. Novikov, Dmitrii S. Bolotin, Aminonitrone–iminohydroxamic acid tautomerism: Theoretical and spectroscopic study, J. Mol. Struct. (2018) https://www.sciencedirect.com/science/article/pii/S0022286018311025

2963 Wei-Hua Wang, Wen-Ling Feng, Wen-Liang Wang, Ping Li, Theoretical Insights into the Electron Capture Behavior of H2SO4···N2O Complex: A DFT and Molecular Dynamics Study, Molecules, 23, 2349 (2018) http://www.mdpi.com/1420-3049/23/9/2349/htm

2964 Chuang Yao, Cheng Peng, Yezi Yang, et al., Larger VH (Hole Distribution Volume)/VM (Molecular Volume) Induced Higher Charge Mobility of Group IV A Element-Based Host Materials for Potential Highly Efficient Blue OLEDs, J. Phys. Chem. C (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b06163

2965 Lianshan Qi, Tao Wang, Yongmei Wei, Hengshui Tian, Mechanism of Propylene Epoxidation via O₂ with Co‐oxidation of Aldehydes by Metalloporphyrins, Eur. J. Org. Chem. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/ejoc.201801233

2966 M. M. González, H. Osiry, M. Martínez, et al., Magnetic interaction in a 2D solid through hydrogen bonds and π-π stacking, J. Magnet. Magnet. Mater. (2018) https://www.sciencedirect.com/science/article/pii/S0304885318320596

2967 Taisuke Matsuno, Masahiro Fujita, Kengo Fukunaga, Concyclic CH-π arrays for single-axis rotations of a bowl in a tube, Nat. Commun. (2018) https://www.nature.com/articles/s41467-018-06270-6

2968 N. Bartsch, M. Girard, A. Wilde, Thermal Stability of Polymer Additives: Comparison of Decomposition Models Including Oxidative Pyrolysis, J. Vinyl Addit. Technol. (2018) https://onlinelibrary.wiley.com/doi/10.1002/vnl.21654

2969 Paulina Sierra-Rosales, Cristhian Berríos, Sebastián Miranda-Rojas, Juan A. Squella, Experimental and theoretical insights into the electrooxidation pathway of azo-colorants on glassy carbon electrode, Electrochim. Acta (2018) https://www.sciencedirect.com/science/article/pii/S0013468618320760

2970 Mariusz Michalczyk, Wiktor Zierkiewicz, Steve Scheiner, Triel‐Bonded Complexes between TrR₃ (Tr = B, Al, Ga; R = H, F, Cl, Br, CH₃) and pyrazine, ChemPhysChem (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.201800774

2971 Guoliang Xu, Fuxia Liu, Zhansheng Lu, Ran Wang, Modulation Characteristic of External Electric Field on Electronic Structure and Spectrum of One-Dimensional (SiO2)10 Molecular with Single Chain, Acta Optica Sinica (2018) http://www.opticsjournal.net/Articles/abstract?aid=OJ1809140000266B9EaH

2972 Shikha Das, Sagar Sharma, Harkesh B. Singh, Ray J. Butcher, Metallophilic Mercuraazamacrocycles Derived from Bis{6‐formyl‐(2,3,4‐trimethoxy)phenyl}mercury: Reactivity with d10 and d8 Metal Ions, Eur. J. Inorg. Chem. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/ejic.201800628

2973 Shargina Beegum, Sheena Mary Y, C. Yohannan Panicker, et al., Spectroscopic, antimicrobial and computational study of novel benzoxazole derivative, J. Mol. Struct., 1176, 811 (2019) https://www.sciencedirect.com/science/article/pii/S0022286018311013

2974 Yingchen Duan, Li-Li Wen, Ying Gao, et al., Fluorescence, Phosphorescence, or Delayed Fluorescence? – a Theoretical Exploration on the Reason Why a Series of Similar Organic Molecules Exhibit Different Luminescence Types, J. Phys. Chem. C (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b06533

2975 Xinghui Jin, Jianhua Zhou, Bingcheng Hu, Exploration of High-Energy-Density Materials: Computational Insight into Energetic Derivatives Based on 1,2,4,5-Tetrahydro-1,2,4,5-tetrazine, ChemistryOpen (2018) https://onlinelibrary.wiley.com/doi/10.1002/open.201800161

2976 Li Peng, Shao-Yi Wu, Jia-Xing Guo, et al., Theoretical Investigations on the Structural, Electronic and Spectral Properties of VFn (n = 1–7) Clusters, Zeitschrift für Naturforschung A (2018) https://www.degruyter.com/view/j/zna.ahead-of-print/zna-2018-0102/zna-2018-0102.xml

2977 Yuhang Jiang, Dongsheng Wang, Dan Xu, et al., Dimerization of Metallofullerenes for Enhanced Nonlinear Optical Property, ChemPhysChem (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.201800797

2978 Bisheng Tan, Kaiyuan Tan, Hongzhen Li, et al., Building polynitrogen clusters with metal–metal multiple bonds, Polyhedron, 156, 54 (2018) https://www.sciencedirect.com/science/article/pii/S0277538718305722

2979 Min Qian, Bowen Qin, Haiyan Yuan, et al., Mechanistic insights into N‐Bromosuccinimide‐promoted synthesis of imidazo[1,2‐a]pyridine in water: Reactivity mediated by substrates and solvent, J. Comput. Chem. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.25564

2980 Olga V. Dorofeeva, Marina A. Filimonova, Sublimation enthalpy of 1-aminoadamantane: comparison of theory and experiment, Chem. Phys. Lett. (2018) https://www.sciencedirect.com/science/article/pii/S0009261418307693

2981 Lingling Wang, Fengjian Yang, Xiuhua Zhao, Yuanzuo Li, Effects of nitro- and amino-group on the antioxidant activity of genistein: A theoretical study, Food Chem., 275, 339 (2019) https://www.sciencedirect.com/science/article/pii/S0308814618316790

2982 Prakash L. Verma, Shridhar P. Gejji, Modeling protic dicationic ionic liquids based on quaternary ammonium, imidazolium or pyrrolidinium cations and bis(trifluoromethanesulfonyl)imide anion: Structure and spectral characteristics, J. Mol. Graph. Model. (2018) https://www.sciencedirect.com/science/article/pii/S1093326318305850

2983 Deng Zhao, Hui Liu, Chenglin Sun, et al., DFT study of the catalytic effect of Na on the gasification of carbon--CO2, Combust. Flame, 197, 471 (2018) https://www.sciencedirect.com/science/article/pii/S0010218018303924

2984 Jinglan Wang, Caoyang Cai, Shengxian Xu, et al., Modulation of photophysical properties of copper(I) complexes containing pyridyl-imidazole (PyIm) ligands functionalized by naphthyl, phenanthryl, and anthryl groups, Inorg. Chim. Acta (2018) https://www.sciencedirect.com/science/article/pii/S002016931830848X

2985 A. N. Isaev, syn- and anti-H Bonds in Ammonia and Phosphine Complexes with Proton Donors, Russ. J. Phys. Chem. A, 92, 1959 (2018) https://link.springer.com/article/10.1134/S0036024418100096

2986 Pradeep R. Varadwaj, Arpita Varadwaj, Helder M. Marques, Koichi Yamashita, Can Combined Electrostatic and Polarization Effects Alone Explain the F···F Negative-Negative Bonding in Simple Fluoro-Substituted Benzene Derivatives? A First-Principles Perspective, Comput., 6, 51 (2018) https://www.mdpi.com/2079-3197/6/4/51

2987 Yanlin Song, Xiaofang Lu, Yang Sheng, et al., Theoretical investigations on newly designed triphenylamine-based donors applied into the D–π–A and D–A–π–A type sensitizers, J. Comput. Elect. (2018) https://link.springer.com/article/10.1007/s10825-018-1246-1

2988 Milovan Stojanović, Marija Baranac-Stojanović, Analysis of Stability and (Anti)aromaticity of BN‐Dibenzo[a,e]pentalenes, Eur. J. Org. Chem. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/ejoc.201801047

2989 Zhanfeng Wang, David Danovich, Rajeev Ramanan, Sason Shaik, Oriented-External Electric Fields Create Absolute Enantioselectivity in Diels-Alder Reactions: The Importance of the Molecular Dipole Moment, J. Am. Chem. Soc. (2018) https://pubs.acs.org/doi/abs/10.1021/jacs.8b08233

2990 Guo-zheng Zhao, Dong-fang Yang, Periodic DFT study of structural transformations of cocrystal NTO/TZTN under high pressure, RSC Adv., 8, 32241 (2018) https://pubs.rsc.org/en/content/articlehtml/2018/ra/c8ra05029e

2991 Wanrun Jiang, Jia Wang, Rui Wang, Zhigang Wang, Dependence of characteristic interlayer vibration modes on interlayer spin arrangement in stacked graphene nanofragments, Carbon (2018) https://www.sciencedirect.com/science/article/pii/S0008622318308856

2992 Junjian Miao, Zhenhai Xiong, Yi Gao, The effects of aerogen-Bonding on the geometries and spectral properties of several small molecular clusters containing XeO3, J. Phys.: Condens. Matter (2018) http://iopscience.iop.org/article/10.1088/1361-648X/aae3d1/meta

2993 Mamoni Garai, Ajit Das, Mayank Joshi, et al., Synthesis and Spectroscopic Characterization of a Photo-stable Tetrazinc(II)-Schiff base Cluster: A Rare Case of Ligand Centric Phenoxazinone Synthase Activity, Polyhedron (2018) https://www.sciencedirect.com/science/article/pii/S0277538718305965

2994 Weiying He, Brian O. Patrick, Pierre Kennepohl, Identifying the missing link in catalyst transfer polymerization, Nat. Commun., 9, 3866 (2018) https://www.nature.com/articles/s41467-018-06324-9

2995 Sandra J. Lundell, Quantum Mechanical Studies of N-H···N Hydrogen Bonding in Acetamide Derivatives and Amino Acids, Master dissertation of Utah State University, 7309 (2018) https://digitalcommons.usu.edu/etd/7309

2996 Yulia S. Panova, Alexandra V. Sheyanova, Nataliya V. Zolotareva, 2,2′‐Azobispyridine in Phosphorus Coordination Chemistry: A New Approach to 1,2,4,3‐Triazaphosphole Derivatives, Eur. J. Inorg. Chem. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/ejic.201800831

2997 Hongfang Li, Shaoqin Ma, Xiya Zhang, et al., Generic haptens synthesis, broad-specificity monoclonal antibodies preparation and ultrasensitive ELISA for five antibacterial synergists in chicken and milk, J. Agric. Food Chem. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.8b03834

2998 Yajuan Han, Ya-Juan Feng, Shou-Kui Miao, et al., Hydration of 3-hydroxy-4,4-dimethylglutaric Acid with Dimethylamine Complex and Its Atmospheric Implications, Phys. Chem. Chem. Phys. (2018) https://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp04029j

2999 Jo-Yu Tung, Yi-Chun Chen, Ta-Kang Liu, et al., The η1-H–C…Hg agostic interactions in mercury complexes of N-confused porphyrin, Dalton Trans. (2018) https://pubs.rsc.org/en/content/articlehtml/2018/dt/c8dt02895h

3000 Frankie D. White, Alyssa N. Gaiser, Evan J. Warzecha, et al., Examination of Structure and Bonding in 10-Coordinate Europium and Americium Terpyridyl Complexes, Inorg. Chem. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.8b02085

3001 Dan Shen, Peifeng Su, Wei Wu, What kind of neutral halogen bonds can be modulated by solvent effects? Phys. Chem. Chem. Phys. (2018) https://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp05358h

3002 Yuan Ma, Zi‐man Jia, Feng‐yang Bai, et al., Theoretical study on the formation mechanisms, dynamics and the effective catalysis of the nitrophenols, ChemistrySelect (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/slct.201802006

3003 Fritzgerald Kogge Bine, Nyiang Kennet Nkungli, Tasheh Stanley, et al., Structural Properties and Reactive Site Selectivity of Some Transition Metal Complexes of 2,2′(1E,1′E)-(ethane-1,2-diylbis(azan-1-yl-1-ylidene))bis(phenylmethan-1-yl-1-ylidene)dibenzoic Acid: DFT, Conceptual DFT, QTAIM, and MEP Studies, Bioinorg. Chem. Appl., 2018, 4510648 https://www.hindawi.com/journals/bca/2018/4510648/

3004 Xue-Rui You, Hua-Jin Zhai, On the Nature of Bonding in Synthetic Charged Molecular Alloy [P7ZnP7]4– Cluster and Its Relevant [P7]3– Zintl Ion, ACS Omega, 3, 11958 (2018) https://pubs.acs.org/doi/full/10.1021/acsomega.8b01790

3005 Ru Fang Zhao, Fu-Qiang Zhou, Wenhua Xu, et al., Superhalogen-based composite with strong acidity: a crossing point between two topics, Inorg. Chem. Front. (2018) https://pubs.rsc.org/en/content/articlehtml/2018/qi/c8qi00647d

3006 Jie Pan, Duan-lin Cao, Fu-de Ren, et al., Theoretical investigation into the cooperativity effect between the intermolecular π∙π and H-bonding interactions in the curcumin∙cytosine∙H2O system, J. Mol. Model., 24, 298 (2018) https://link.springer.com/article/10.1007/s00894-018-3836-z

3007 M. Rezaei-Sameti, P. Zarei, NBO, AIM, HOMO–LUMO and thermodynamic investigation of the nitrate ion adsorption on the surface of pristine, Al and Ga doped BNNTs: A DFT study, Adsorption (2018) https://link.springer.com/article/10.1007/s10450-018-9977-7

3008 Nannan Liu, Jian Wang, Odd aromatic Si4 ring stabilized by VV bond passing through it: May π‐bonding form without σ‐bonding as precondition? Int. J. Quant. Chem. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25788

3009 Guoliang Dai, Lei Chen, Xin Zhao, Tungsten-Embedded Graphene: Theoretical Study on a Potential High-Activity Catalyst toward CO Oxidation, Materials, 11, 1848 (2018) https://www.mdpi.com/1996-1944/11/10/1848

3010 Mariya A. Kryukova, Alexander V. Sapegin, Alexander S. Novikov, et al., Non-covalent interactions observed in nevirapinium pentaiodide hydrate which include the rare I4–I− · · · O=C halogen bonding, Z. Kristallogr. (2018) https://www.degruyter.com/view/j/zkri.ahead-of-print/zkri-2018-2081/zkri-2018-2081.xml

3011 Mouhssin Boulbazine, Abdel-Ghani Boudjahem, Stability, Electronic and Magnetic Properties of Mn-Doped Copper Clusters: A Meta-GGA Functional Investigation, J. Clust. Sci. (2018) https://link.springer.com/article/10.1007/s10876-018-1456-5

3012 YuHuang Wang, Xiaojian Wu, Hyejin Kwon, Mijin Kim, CHEMICALLY CODED QUANTUM EMITTERS AND PHOTOCHEMICAL METHODS OF CREATING SAME, United States Patent Application Publication (2018) https://patentimages.storage.googleapis.com/f1/d9/e0/73fb48d1bfc92a/US20180265779A1.pdf

3013 Ramiro F. Quijano-Quiñones, Carolina S. Castro-Segura, Gonzalo J. Mena-Rejón, et al., Biosynthesis of Grandione: An Example of Tandem Hetero Diels-Alder/Retro-Claisen Rearrangement Reaction? Molecules, 23, 2505 (2018) http://www.mdpi.com/1420-3049/23/10/2505

3014 Weihua Wang, Wenling Feng, Wenliang Wang, Ping Li, Ab Initio Molecular Dynamics Simulation Study on the Stereo Reactions between Atomic Oxygen Anion and Methane, Molecules, 23, 2495 (2018) http://www.mdpi.com/1420-3049/23/10/2495/htm

3015 Ping Li, Houyu Zhang, Alessandro Troisi, Systematic Study of the Effect of Auxiliary Acceptors in D-A'-π-A Sensitizers Used on Dye Sensitized Solar Cells, J. Phys. Chem. C (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b07122

3016 Yuming Liu, Jucai Yang, Lin Cheng, Structural Stability and Evolution of Scandium-Doped Silicon Clusters: Evolution of Linked to Encapsulated Structures and Its Influence on the Prediction of Electron Affinities for ScSin (n = 4–16) Clusters, Inorg. Chem. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.8b02159

3017 Cong Zhang, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju, Theoretical design of novel energetic salts derived from bicyclo-HMX, J. Mol. Model., 24, 304 (2018) https://link.springer.com/article/10.1007/s00894-018-3835-0

3018 Ebrahim Azarhazin, Mohammad Izadyar, Mohammad R. Housaindokht, Drug-DNA interaction, A joint DFT-D3/MD study on the Safranal as an anticancer and DNA nanostructure model, Can. J. Chem. (2018) http://www.nrcresearchpress.com/doi/abs/10.1139/cjc-2018-0126#.W7h3iXlKKr8

3019 Phat Dai Bui, Huy Hong Tran, Fei Kang, et al., Insight into the Photocatalytic Mechanism of Tin Dioxide/Polyaniline Nanocomposites for NO Degradation under Solar Light, ACS Appl. Nano Mater. (2018) https://pubs.acs.org/doi/abs/10.1021/acsanm.8b01445

3020 Eduardo Chamorro, Mario Duque-Noreña, Savaş Kaya, et al., On the electron flow sequence driving the hydrometallation of acetylene by lithium hydride, J. Mol. Model., 24, 305 (2018) https://link.springer.com/article/10.1007/s00894-018-3841-2

3021 Isabeldel Carmen Sáenz-Tavera, Victor M.Rosas-García, Role of hydrogen bonding in the conformations of lidocaine, mepivacaine and bupivacaine under aqueous solvation, Comput. Theor. Chem. (2018) https://www.sciencedirect.com/science/article/pii/S2210271X18303955

3022 Jordan Shaikh, David Freeman, Hugo Bronstein, Tracey M. Clarke, Energy Transfer Pathways and Triplet Lifetime Manipulation in a Zinc Porphyrin / F8BT Hybrid Polymer, J. Phys. Chem. C (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b07880

3023 Jianhui Han, XiaoChun Liu, Hui Li, et al., The role played by ethanol in achieving the successive versus simultaneous mechanism of excited-state double proton transfer in dipyrido[2,3-a:3’,2’-i]carbazole, Phys. Chem. Chem. Phys. (2018) https://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp05716h

3024 Hossein Farrokhpour, Soraya Abedi, Hamidreza Jouypazadeh, Directional Affinity of a Spherical Gold Nanoparticle for the Adsorption of DNA Bases, Colloid Surf. B (2018) https://www.sciencedirect.com/science/article/pii/S0927776518306969

3025 J. Carreto Escobar, M. Salazar Villanueva, A. Bautista Hernández, et al., Interactions of B12N12 fullerenes on graphene and boron nitride nanosheets: A DFT study, J. Mol. Graph. Model. (2018) https://www.sciencedirect.com/science/article/pii/S1093326318304741

3026 Lihua Xu , Anshuman Kumar, Bryan M. Wong, Linear Polarizabilities and Second Hyperpolarizabilities of Streptocyanines: Results from Broken‐Symmetry DFT and New CCSD(T) Benchmarks, J. Comput. Chem. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.25519

3027 Xinying Li, Xue Cao, Behaviors and interactions of H2 absorption to CuRn+, Int. J. Hydrogen Energ. (2018) https://www.sciencedirect.com/science/article/pii/S0360319918329409

3028 Haifei Tang, A Example of Drug Reaction Sites Prediction by Multiwfn Program, Heilongjiang Medicine Journal, 31, 754 (2018) http://www.wanfangdata.com.cn/details/detail.do?_type=perio&id=hljyy201804016

3029 Ye Tao, Runfeng Chen, Huanhuan Li, Thermally Activated Delayed Fluorescence Materials Based on Donor–Acceptor Molecular Systems, Chapter 11 of Highly Efficient OLEDs: Materials Based on Thermally Activated Delayed Fluorescence (2019, Wiley) https://onlinelibrary.wiley.com/doi/abs/10.1002/9783527691722.ch11

3030 Reza Ghiasi, Faegheh Aghazadeh Kozeh Kanani, Theoretical insights of the electronic structures, conductivity, and aromaticiy of graphyne and Si-doped graphynes, Asian J. Nanosci. Mater., 1, 234 (2018) http://www.ajnanomat.com/article_69771.html

3031 Mahdi Rezaei Sameti, B. Amirian, A Quantum, NBO, RDG study the interaction of cadmium ion with the pristine, C, P and C&P doped (4,4) armchair boron nitride nanotube (BNNTs), Asian J. Nanosci. Mater., 1, 262 (2018) http://www.ajnanomat.com/article_69790.html

3032 Li-Na Yang, Li-Guang Lin, A-Lan Meng, Zhen-Jiang Li, Theoretical insights into co-sensitization mechanism in Zn-porphyrin and Y123 co-sensitized solar cells, J. Photochem. Photobiol. A, 369, 25 (2019) https://www.sciencedirect.com/science/article/pii/S1010603018311006

3033 Sheng-Jie Lu, Exploring the structural evolution and electronic properties of medium-sized Nb2Sin−/0 (n = 13–20) clusters by density functional theory calculations, Chem. Phys. Lett., 713, 58 (2018) https://www.sciencedirect.com/science/article/pii/S0009261418308443

3034 Mrinal Kanti Si, Bishwajit Ganguly, Exploring the origin and magnitude of tetrasulfur tetranitrogen interaction with π-ring systems using First Principle Calculations, Chem. Phys. Lett. (2018) https://www.sciencedirect.com/science/article/pii/S0009261418308455

3035 Xiaolan Song, Yi Wang, Shanshan Zhao, Fengsheng Li, Mechanochemical fabrication and properties of CL-20/RDX nano co/mixed crystals, RSC Adv., 8, 34126 (2018) https://pubs.rsc.org/en/content/articlehtml/2018/ra/c8ra04122a

3036 Tarek Mestiri, Kamel Alimi, DFT and TD-DFT design of small π-conjugated molecules with narrow band gap and high efficiency for organic solar cells, Theor. Chem. Acc., 137, 133 (2018) https://link.springer.com/article/10.1007/s00214-018-2321-1

3037 Haifeng Zheng, Shuang Yu, Tianding Hu, et al., CAl3X (X=B/Al/Ga/In/Tl) with 16 valence electrons: Can planar tetracoordinate carbon be stable? Phys. Chem. Chem. Phys. (2018) https://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp04774j

3038 Yuan-Bao Zhang, Qun-Xing Luo, Mei-Heng Lu, et al., Controllable and scalable synthesis of hollow-structured porous aromatic polymer for selective adsorption and separation of HMF from reaction mixture of fructose dehydration, Chem. Eng. J., 358, 467 (2019) https://www.sciencedirect.com/science/article/pii/S1385894718319703

3039 Yan-Ling Wang, Quan-Song Li, Ze-Sheng Li, End-capped group manipulation of fluorene-based small molecule acceptors for efficient organic solar cells, Comput. Mater. Sci., 156, 252 (2019) https://www.sciencedirect.com/science/article/pii/S0927025618306633

3040 Yuanyuan Qi, Zhicai Chen, Runfeng Chen, et al., Constructing soft-conjugated materials from small molecules to polymers: a theoretical study, Theor. Chem. Acc., 137, 135 (2018) https://link.springer.com/article/10.1007/s00214-018-2343-8

3041 Qingzhu Liu, Ke Li, Gaochao Lv, et al., Density functional theory studies on a non-covalent interaction system: hydrogen-bonded dimers of zoledronate, J. Mol. Model., 24, 310 (2018) https://link.springer.com/article/10.1007/s00894-018-3826-1

3042 Ying Li, Le Yang, Zhan Wei, et al., Robust metal‐pentagon interactions in the Th‐based endohedral metallofullerenes revealed by DFT calculations, Int. J. Quant. Chem. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25826

3043 Zheyuan Wang, Lei Zhu, Kangbao Zhong, et al., Mechanistic Insights into Manganese(I)‐Catalyzed Chemoselective Hydroarylations of Alkynes: A Theoretical Study, ChemCatChem (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/cctc.201801301

3044 Yunsheng Xue, Yunping Liu, Ling Zhang, et al., Antioxidant and spectral properties of chalcones and analogous aurones: Theoretical insights, Int. J. Quant. Chem. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25808

3045 Mikhail A. Kinzhalov, Sergey V. Baykov, Alexander S. Novikov, et al., Intermolecular hydrogen bonding H···Cl in crystal structure of palladium(II)-bis(diaminocarbene) complex, Zeitschrift für Kristallographie - Crystalline Materials (2018) https://www.degruyter.com/view/j/zkri.ahead-of-print/zkri-2018-2100/zkri-2018-2100.xml

3046 Takoua Ben Issa, Fayçal Sayari, Houcine Ghalla, Latifa Benhamada, Synthesis, crystal structure, DFT calculations and molecular docking of L-pyroglutamic acid, J. Mol. Struct. (2018) https://www.sciencedirect.com/science/article/pii/S0022286018312183

3047 Xuejing Qiu, Huiping Hu, Jinpeng Yang, et al., A theoretical investigation on the selective extraction of Cu(II) from Ni(II) by 2-aminomethylpyridine derivatives: A DFT study, Polyhedron (2018) https://www.sciencedirect.com/science/article/pii/S0277538718306454

3048 Li Wang, Ji Zhang, Ying-Chen Duan, et al., Theoretical insights on the rigidified dithiophene effects on the performance of near-infrared cis-squaraine-based dye-sensitized solar cells with panchromatic absorption, J. Photochem. Photobiol. A (2018) https://www.sciencedirect.com/science/article/pii/S1010603018308864

3049 Biraj Das, Mukesh Sharma, Chayanika Kashyap, et al., Substrate Oxidation Prompted by Solvent Dissociation: The Role of Peroxo-Vanadate and Ag-π Interaction, Appl. Catal. A (2018) https://www.sciencedirect.com/science/article/pii/S0926860X18305118

3050 Jingbai Li, Divya Tadakamalla, Andrey Yu. Rogachev, Modulating stability of functionalized fullerene cations [R‐C60]+ with the nature of R‐group, J. Comput. Chem. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.25579

3051 M. Doust Mohammadi, M. Hamzehloo, The Adsorption of Bromomethane onto the Exterior Surface of Aluminum Nitride, Boron Nitride, Carbon, and Silicon Carbide Nanotubes: A PBC-DFT, NBO, and QTAIM Study, Comput. Theor. Chem. (2018) https://www.sciencedirect.com/science/article/pii/S2210271X18305504

3052 Alberto Gutierrez, Mert Atilhan, Santiago Aparicio, A Theoretical Study on Lidocaine Solubility in Deep Eutectic Solvents, Phys. Chem. Chem. Phys. (2018) https://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp05641b

3053 Can Huang, Bin Yang, Feng Zhang, Guangjun Tian, Quantification of the resonance stabilized C4H5 isomers and their reaction with acetylene, Combust. Flame, 198, 334 (2018) https://www.sciencedirect.com/science/article/pii/S0010218018304218

3054 Jinfang Wang, Peng Wang, Qian Wang, et al., Low Temperature Electrochemical Deposition of Aluminum in Organic base/Thiourea Based Deep Eutectic Solvents, ACS Sustainable Chem. Eng. (2018) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.8b03942

3055 Sergey Koroidov, Kiryong Hong, Kasper S. Kjaer, et al., Probing the Electron Accepting Orbitals of Ni-Centered Hydrogen Evolution Catalysts with Noninnocent Ligands by Ni L-Edge and S K-Edge X-ray Absorption, Inorg. Chem. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.8b01497

3056 Meiye Jia, Johan van der Tol, Yejun Li, et al., Structures and Magnetic Properties of Small Con+ and Con-1Cr+ (n=3-5) Clusters, J. Phys.: Condens. Matter (2018) http://iopscience.iop.org/article/10.1088/1361-648X/aae7b3/meta

3057 D.V. Geetha, Fares Hezam Al-Ostoot, Yasser Hussein Eissa Mohammed, et al., Synthesis, Elucidation, Hirshfeld surface analysis, and DFT calculations of 4-chloro-N-[2-(2-1H-indol-3-yl-acetylamino)-phenyl]-benzamide, J. Mol. Struct. (2018) https://www.sciencedirect.com/science/article/pii/S0022286018311992

3058 Qiuli Liu, ShiJun Li, Xue Li, et al., A Computational Study on the 4‐Dimethylaminopyridine (DMAP)‐Catalyzed Regioselective [2+4] Cyclization of Allenic Ester with Cyclic Ketimine, ChemistrySelect, 3, 10553 (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/slct.201802267

3059 He Bian, Bin Xu, Honghong Zhang, et al., Theoretical study on the atmospheric reaction of CH3SH with O2, J. Comput. Chem. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25822

3060 Huantian Xu, Shu Chen, Kaijun Mu, et al., Investigation of nondegenerate two-photon absorption in common fluorescent dyes, J. Nonlinear. Opt. Phys., 27, 1850027 (2018) https://www.worldscientific.com/doi/abs/10.1142/S0218863518500273

3061 K. B. Agapev, I. I. Vrubel, R. G. Polozkov, V. K. Ivanov, Modeling of C60 pseudopotential with the different basis sets, J. Phys.: Conf. Ser., 1092, 012001 (2018) http://iopscience.iop.org/article/10.1088/1742-6596/1092/1/012001/meta

3062 Jiaojiao Hao, Yang Yang, The theoretical study about the ESIPT mechanism for 2,4‐bis(benzooxazol‐2′‐yl)hydroquinone: Single or double?, J. Phys. Org. Chem. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.3903

3063 Zhiyong Zhang, Chengjun Wang, Zhongzhi Zhang, et al., Cd(II) enhanced fluorescence and Zn(II) quenched fluorescence with phenylenevinylene terpyridine: A theoretical investigation, Spectrochim. Acta A, 209, 40 (2019) https://www.sciencedirect.com/science/article/pii/S1386142518309491

3064 Ran Hong, Lin Zhang Wei Zhu, Cheng Gu, Photo-transformation of atrazine in aqueous solution in the presence of Fe3+-montmorillonite clay and humic substances, Sci. Total Environ. (2018) https://www.sciencedirect.com/science/article/pii/S0048969718340907

3065 Yang Zheng, Xi Wang, Yunfei Bai, et al., Diradical Anion of Potassium Aggregate: Reduction of Dimer Boroxide Complex, Inorg. Chem. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.8b02157

3066 Tuğçe Şener Raman, Nursel Acar, Interactions of Promazine with Selected Biomolecules: Photophysical and Computational Investigation, Chem. Phys. (2018) https://www.sciencedirect.com/science/article/pii/S0301010418303525

3067 Xiao-Wang Chi, Qun-Yan Wu, Qiang Hao, et al., Theoretical Study on Unsupported Uranium–Metal Bonding in Uranium–Group 8 Complexes, Organometallics (2018) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.8b00391

3068 Mehdi D. Esrafili, Parisasadat Mousavian, Strong Tetrel Bonds: Theoretical Aspects and Experimental Evidence, Molecules, 23, 2642 (2018) https://www.mdpi.com/1420-3049/23/10/2642/htm

3069 Bingjing Jiao, Jinyuan Wang, Juan Huang, et al., Design and synthesis of stable cuprous complexes bearing P∧N-type ligands for vapor-deposited organic light-emitting device, Org. Elect. (2018) https://www.sciencedirect.com/science/article/pii/S1566119918305263

3070 Wenna Zhang, Jingrun Chen, Shutao Xu, et al., Methanol to Olefins Reaction over Cavity-type Zeolite: Cavity Controls the Critical Intermediates and Product Selectivity, ACS Catal. (2018) https://pubs.acs.org/doi/abs/10.1021/acscatal.8b02164

3071 Junhua Chen, Juan Wang, Yang Zheng, et al., Halogen bond in the water adduct of chloropentafluoroethane revealed by rotational spectroscopy, J. Chem. Phys., 149, 154307 (2018) https://aip.scitation.org/doi/abs/10.1063/1.5052132

3072 Majid Monajjemi, Study of CD+5 Ions and Deuterated Variants(CHxD+(5−x)): An Artefactual Rotation, Russ. J. Phys. Chem. A, 92, 2215 (2018) https://link.springer.com/article/10.1134/S0036024418110286

3073 Yunfan Yang, Yunpeng Chen, Yu Zhao, et al., Under different solvents excited-state intramolecular proton transfer mechanism and solvatochromic effect of 2-(2-hydroxyphenyl) benzothiazole molecule, J. Lumin. (2018) https://www.sciencedirect.com/science/article/pii/S0022231318316235

3074 Mingxia Zhang, Fengyi Zhang, Hongliang Xu, Zhongmin Su, The regulation of hydroboration of olefins by oriented external electric field, New J. Chem. (2018) https://pubs.rsc.org/en/content/articlehtml/2018/nj/c8nj04720k

3075 Jie Zhao, Qiang Wang, Wenjie Yu, et al., M－S Multiple Bond in HMSH, H2MS, and HMS Molecules (M = B, Al, Ga): Matrix Infrared Spectra and Theoretical Calculations, J. Phys. Chem. A (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.8b08266

3076 BO ZHUANG, Mamoru Fujitsuka, Sachiko Tojo, et al., Influence of Charge Distribution on Structural Changes of Aromatic Imide Derivatives upon One-Electron Reduction Revealed by Time-Resolved Resonance Raman Spectroscopy during Pulse Radiolysis, J. Phys. Chem. A (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.8b08310

3077 Yang Gao, Ke Chen, Xue Mei Ren, et al., Exploring the Aggregation Mechanism of Graphene Oxide in the Presence of Radioactive Elements: Experimental and Theoretical Studies, Environ. Sci. Technol. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.est.8b02234

3078 Biswajit Sadhu, Vijayakriti Mishra, The Coordination Chemistry of Lanthanide and Actinide Metal ions with Hydroxypyridinone-based Decorporation Agents: Orbital and Density based Analyses., Dalton Trans. (2018) https://pubs.rsc.org/en/content/articlehtml/2018/dt/c8dt03262a

3079 Nan Gao, Xiaochen Lin, Jinglin Liu, et al., Photoactuated Properties of Acetylene-Congeners Non-Metallic Dyes and Molecular Design for Solar Cells, Materials, 11, 2027 (2018) https://www.mdpi.com/1996-1944/11/10/2027

3080 Ivan Gonzalez-veloso, Jesus Rodriguez-Otero, Enrique M. Cabaleiro-Lago, Assessment of Electronic Transitions Involving Intermolecular Charge Transfer in Complexes Formed by Fullerenes and Donor-Acceptor Nanohoops, Phys. Chem. Chem. Phys. (2018) https://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp04119a

3081 Reza Ghiasi, Sarvin Hossien Saraf, Hoda Pasdar, Influences of the substituents on the Cr=C bond in [(OC)5Cr=C(OEt)-para-C6H4X] complexes: quantum Theory of Atoms in Molecules, Energy Decomposition Analysis, and Interacting Quantum Atoms, Monatshefte für Chemie - Chemical Monthly (2018) https://link.springer.com/article/10.1007/s00706-018-2299-3

3082 Gennaro Pescitelli, Steffen Lüdeke, Anne-Christine Chamayou, et al., Broad-Range Spectral Analysis for Chiral Metal Coordination Compounds: (Chiro)optical Superspectrum of Cobalt(II) Complexes, Inorg. Chem. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.8b01932

3083 Weihua Wang, Wenling Feng, Wenliang Wang, Ping Li, Theoretical Investigations on the Reactivity of Methylidyne Radical toward 2,3,7,8-Tetrachlorodibenzo-p-Dioxin: A DFT and Molecular Dynamics Study, Molecules, 23, 2685 (2018) http://www.mdpi.com/1420-3049/23/10/2685/

3084 Ruipeng Yu, Haifeng Zhou, Mengyuan Li, Qijun Song, Rational selection of the monomer for molecularly imprinted polymer preparation for selective and sensitive detection of 3-methylindole in water, J. Electroanal. Chem. (2018) https://www.sciencedirect.com/science/article/pii/S1572665718307100

3085 Biswajit Mohanty, Venkataramanan Natarajan Sathiyamoorthy, Tetracyclo(9-methyl-2,7-carbazole) as a Promising Nanohoop for Gas Trapping: A Multiscale Study, New J. Chem. (2018) https://pubs.rsc.org/en/content/articlelanding/2018/nj/c8nj04726j#!divAbstract

3086 Aliyeh Mehranfar, Mohammad Izadyar, Amir Nasser Shamkhali, A joint MD/QM study on the possibility of alkaloids detection by cucurbiturils and graphene oxide-cucurbituril composites, J. Mol. Liq., 272, 963 (2018) https://www.sciencedirect.com/science/article/pii/S0167732218334676

3087 Biying Zhou, Moriana K. Haj, Eric N. Jacobsen, et al., Mechanism and Origins of Chemo- and Stereoselectivities of Aryl Iodide-Catalyzed Asymmetric Difluorinations of β-Substituted Styrenes, J. Am. Chem. Soc. (2018) https://pubs.acs.org/doi/abs/10.1021/jacs.8b05935

3088 Jian‐Biao Liu, Xin Chen, Jun‐Bo, et al., Polarizable force field parameterization and theoretical simulations of ThCl4–LiCl molten salts, J. Comput. Chem. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.25558

3089 Moein Goodarzi, Fariba Nazari, Francesc Illas, Assessing the Performance of Cobalt-Phthalocyanine Nanoflakes as Molecular Catalysts for Li-Promoted Oxalate Formation in Li-CO2-Oxalate Batteries, J. Phys. Chem. C (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b06395

3090 Ruipeng Li, Yanfei Zhao, Yu Chen, et al., Imidazolate ionic liquids for high-capacity capture and reliable storage of iodine, Commun. Chem, 1, 69 (2018) https://www.nature.com/articles/s42004-018-0067-2

3091 Fa-Gui He, Zong-Jun Li, Wei-Wei Yang, Xiang Gao, Synthesis of (MeO)2Bn2C70: Regiochemistry of Twofold Additions to C70 with Addends that Are Preferential for Ortho-addition and Capable of Para-addition, J. Org. Chem. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.joc.8b01977

3092 Manzhou Zhu, Shan Jin, Xuejuan Zou, et al., Bonding of Two 8‐Electron Superatom Clusters, Angew. Chem. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.201810718

3093 Lic. Juan José Gamboa Carballo, Complejos de inclusión molecular de clordecona y 1-yodoclordecona con ciclodextrinas naturales. Descripción cuántica de los procesos de asociación, Master thesis of UNIVERSIDAD DE LA HABANA (2018) https://www.researchgate.net/profile/Juan_Gamboa-Carballo/publication/328096042_Complejos_de_inclusion_molecular_de_clordecona_y_1-yodoclordecona_con_ciclodextrinas_naturales_Descripcion_cuantica_de_los_procesos_de_asociacion/links/5bb7354d92851c7fde2efdd5/Complejos-de-inclusion-molecular-de-clordecona-y-1-yodoclordecona-con-ciclodextrinas-naturales-Descripcion-cuantica-de-los-procesos-de-asociacion.pdf

3094 Pedro Heitor Rodrigues Fernandes, Estudo Teórico de interações em complexos moleculares de CH4, N2 e CO com interesse astroquímico, Masters dissertation of University of Brasilia (2018) http://repositorio.unb.br/bitstream/10482/32873/1/2018_PedroHeitorRodriguesFernandes.pdf

3095 Yuhang Liu, Yuxiang Wang, Jianxiang Huang, et al., Encapsulation and Controlled Release of Fragrances from Functionalized Porous Metal–Organic Frameworks, AIChE J (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/aic.16461

3096 Cuiping Zhai, Peng Peng, Xuejun Liu, et al., Experimental and Theoretical Study on the Interactions between Dopamine Hydrochloride and Nicotinamide, J. Mol. Struct. (2018) https://www.sciencedirect.com/science/article/pii/S0022286018312766

3097 Changmei Liu, Shenglong Sang, Fei Chen, et al., Me3SiBr/InCl3 catalyzed allylation of alcohols: Identifying the combined Lewis structure and investigating the reaction mechanism , J. Phys. Org. Chem. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.3902

3098 Diego Valencia, Isidoro García-Cruz, Luis Felipe Ramírez-Verduzco, Jorge Aburto, Adsorption of Biomass-Derived Products on MoO3: Hydrogen Bonding Interactions under the Spotlight, ACS Omega, 14165 (2018) https://pubs.acs.org/doi/full/10.1021/acsomega.8b02497

3099 Xin Gao, Chui-peng Kong, Ran Jia, et al., Influence of one-dimensional TiO2 nanotube on interfacial electron transfer in dye-sensitized solar cells: Insights from theoretical investigation, Solar Energy, 176, 545 (2018) https://www.sciencedirect.com/science/article/pii/S0038092X18310405

3100 Jian-Hui Lan, Qun-Yan Wu, Cong-Zhi Wang, et al., Influence of complexing species on the extraction of trivalent actinides from lanthanides with CyMe4–BTBP: a theoretical study, J. Radioanal. Nucl. Ch. (2018) https://link.springer.com/article/10.1007/s10967-018-6263-9

3101 Mohammad Khavani, Mohammad Izadyar, Mohammad Reza Housaindokht, Modeling of the Functionalized Gold Nanoparticles Aggregation in the Presence of Dopamine, A Joint MD/QM study, J. Phys. Chem. C (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b06600

3102 Songyan Feng, Keke Wen, Yubing Si, et al., Theoretical studies on thermally activated delayed fluorescence mechanism of a series of organic light‐emitting diodes emitters comprising 2,7‐diphenylamino‐9,9‐dimethylacridine as electron donor, J. Comput. Chem. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.25708

3103 Xinghui Jin, Menghui Xiao, Yunqiao Ding, et al., Theoretical Insights on A series of Cyclic Energetic Derivatives, ChemistrySelect (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/slct.201802623

3104 Daniel Sethio, Vytor Oliveira, Elfi Kraka, Quantitative Assessment of Tetrel Bonding Utilizing Vibrational Spectroscopy, Molecules, 23 (2018) https://www.mdpi.com/1420-3049/23/11/2763

3105 Yulong Shan, Xiaoyan Shi, Guangzhi He, et al., Effects of NO2 Addition on the NH3-SCR Over Small-Pore Cu-SSZ-13 Zeolites With Varying Cu Loading, J. Phys. Chem. C (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b05930

3106 Ningjiu Zhao, Yang Li, Yan Jia, Peng Li, Identifying the Role of Intramolecular Charge Transfer and Excited-State Proton Transfer in Fluorescence Mechanism for an Azido-Based Chemosensor, J. Phys. Chem. C (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b06185

3107 Jesús Jara-Cortés, Bruno Landeros-Rivera, Jesús Hernández-Trujillo, Unveiling the role of intra and interatomic interactions in the energetics of reaction schemes: a quantum chemical topology analysis, Phys. Chem. Chem. Phys. (2018) https://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp03775b

3108 Mei Wen, Zhuo Zhe Li, An Yong Li, Noble gas inserted compounds of borazine and its derivative B3N3R6: structures and bonding, J. Mol. Model. 24, 326 (2018) https://link.springer.com/article/10.1007/s00894-018-3860-z

3109 Xiaolong Li, Yan Jin, Qian Gou, et al., Microwave spectrum and non-covalent interactions of the 1, 2, 3, 4-tetrafluorobenzene-water complex, J. Chem. Phys., 149, 164306 (2018) https://aip.scitation.org/doi/full/10.1063/1.5048101

3110 Huan Zong, Xijiao Mu, Jiangcai Wang, et al., The nature of photoinduced intermolecular charger transfer in fluorescence resonance energy transfer, Spectrochim Acta A (2018) https://www.sciencedirect.com/science/article/pii/S1386142518309855

3111 Guoxun Zhu, Dongting Huang, Wenyan Cao, et al., An ab initio study and the corresponded instructing improvement of the multicomponent reaction consisted of acetone, aniline and 4-hydrocoumarine, Comput. Theor. Chem. (2018) https://www.sciencedirect.com/science/article/pii/S2210271X18303803

3112 Iann C. Gerber, R. Poteau, Critical assessment of charge transfer estimates in non-covalent graphene doping, Theor. Chem. Acc., 137, 156 (2018) https://link.springer.com/article/10.1007/s00214-018-2365-2

3113 Shanawer Niaz, Oğuz Gülseren, Muhammad Aslam Khan, Irfan Ullah, Mixed ab initio and semiempirical study of hydrogen-terminated finite germanium nanowires, Eur. Phys. J. Plus, 133, 448 (2018) https://link.springer.com/article/10.1140/epjp/i2018-12279-3

3114 Lloyd Condict, Jasmeet Kaur, Andrew Hung, et al., Combined spectroscopic, molecular docking and quantum mechanics study of β-casein and ferulic acid interactions following UHT-like treatment, Food Hydrocoll. (2018) https://www.sciencedirect.com/science/article/pii/S0268005X18308671

3115 Kai Zhang, Lei Cai, Jianzhong Fan, et al., Effect of intermolecular interaction on excited-state properties of thermally activated delayed fluorescence molecules in solid phase: A QM/MM study, Spectrochim Acta A (2018) https://www.sciencedirect.com/science/article/pii/S1386142518309867

3116 Linyao Zhang, Donald G. Truhlar, Shaozeng Sun, Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol, Phys. Chem. Chem. Phys. (2018) https://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp05215h

3117 Zhiqiang Zhang, Tao Yun, Haiwen Zhang, Kefeng Yan, Density Function Study of the Interaction of a Surface Modifier with the Oxidized Coal Surface Model, ACS Omega, 3, 14585 (2018) https://pubs.acs.org/doi/full/10.1021/acsomega.8b01967

3118 Ling Jiang, Qi Yu, Tianying Li, et al., Theoretical Investigation on the Terahertz Vibrational Spectroscopy of Amino acid Crystal, IEEE Xplore (2018) https://ieeexplore.ieee.org/abstract/document/8510176/authors#full-text-header

3119 Yuanfeng Wei, Li Zhang, Ningning Wang, et al, Mechanistic Study on Complexation-induced Spring and Hover Dissolution Behavior of Ibuprofen-nicotinamide Cocrystal, Cryst. Growth Des. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.8b00978

3120 Lijuan Zhang, Dazhi Li, An Insight into Intramolecular Blue-shifting C-H· · · π Hydrogen Bonds in 1,3-Hexadien-5-yne and its Halogen-substituted Derivatives, Chem. Phys. (2018) https://www.sciencedirect.com/science/article/pii/S0301010418309546

3121 Junqing Yang, Xue-Dong Gong, Haozheng Mei, et al., Design of Zero Oxygen Balance Energetic Materials on a Ba-sis of Diels-Alder Chemistry, J. Org. Chem. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.joc.8b02000

3122 Alexander S. Novikov, Daniil M. Ivanov, Zarina M. Bikbaeva, et al., Noncovalent Interactions Involving Iodofluorobenzenes: The Interplay of Halogen Bonding and Weak lp(O)•••π-Holearene Interactions, Cryst. Growth Des. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.8b01457

3123 Hongfeng Gao, Wei Feng, Xiaolu Lia, et al., Insights into the non-covalent interaction between modified nucleobases and graphene nanoflake from first-principles, Physica E (2018) https://www.sciencedirect.com/science/article/pii/S1386947718313687

3124 Wei Chen, Zhiqiang Liu, Yinghe Zhao, et al., To Be or Not to Be Protonated: Cyclo-N5¯ in Crystal and Solvent, J. Phys. Chem. Lett. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.8b02841

3125 Jia Li, Meixia Zhang, Yuanyuan Guo, et al., Theoretical insights into the excited‐state process of 4‐tert‐butyl‐2‐(5‐(5‐tert‐butyl‐2‐methoxyphenyl)thiazolo[5,4‐d]thiazol‐2‐yl)‐phenol, J. Chin. Chem. Soc. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.201800311

3126 Yang Xiao, Xiao‐Yan Zhang, Ji‐Min Zhao, Yan Qiao, Mechanisms and regioselectivities of DABCO/DMAP‐catalyzed [2+4] annulation reactions of allenoate with α,β‐unsaturated cyclic ketimine: A DFT study, J. Phys. Org. Chem. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.3914

3127 Qian Yang, Kun Hu, Bing-Chao Yan, et al., Maoeriocalysins A–D, four novel ent-kaurane diterpenoids from Isodon eriocalyx and their structure determination utilizing quantum chemical calculation in conjunction with quantitative interproton distances analysis, Org. Chem. Front. (2018) https://pubs.rsc.org/en/content/articlelanding/2018/qo/c8qo01007b

3128 Xuan Chen, Zeyuan Deng Chengyue Zhang, et al., Is antioxidant activity of flavonoids mainly through the hydrogen-atom transfer mechanism? Food Res. Int. (2018) https://www.sciencedirect.com/science/article/pii/S0963996918309037

3129 Guanghua Ren, Qingchi Meng, Jinfeng Zhao, Tianshu Chu, Molecular Design for Electron-Driven Double-Proton Transfer: A New Scenario for Excited-State Proton-Coupled Electron Transfer, J. Phys. Chem. A (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.8b09264

3130 Jayaraman Jayabharathi, Sekar Panimozhi, Venugopal Thanikachalam, Hot exciton transition for organic light-emitting diodes: tailoring excited-state properties and electroluminescence performances of donor–spacer–acceptor molecules, RSC Adv., 8, 37324 (2018) https://pubs.rsc.org/en/content/articlehtml/2018/ra/c8ra07891b

3131 Yuefei Zhang, Zhangli Zhou, Lian Zou, Ruan Chi, Imidazolium-based ionic liquids with inorganic anions in the extraction of salidroside and tyrosol from Rhodiola: The role of cations and anions on the extraction mechanism, J. Mol. Liq. (2018) https://www.sciencedirect.com/science/article/pii/S0167732218344593

3132 Xiang-He Kong, Qun-Yan Wu, Jian-Hui Lan, et al., Theoretical Insights into Preorganized Pyridylpyrazole-Based Ligands toward the Separation of Am(III)/Eu(III), Inorg. Chem. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.8b02550

3133 ChenggongJuac1YongzhuZhouab1SergeySemin, et al., Solvent dependent linear and nonlinear optical properties of triphenylamine unit incorporated difluoroboron β-diketonate complexes, Dyes Pigments (2018) https://www.sciencedirect.com/science/article/pii/S0143720818318412

3134 Chenyu Wu, Yamei Liu, Hui Liu, et al., Highly Conjugated Three-Dimensional Covalent Organic Frameworks Based on Spirobifluorene for Perovskite Solar Cell Enhancement, J. Am. Chem. Soc. (2018) https://pubs.acs.org/doi/10.1021/jacs.8b06291

3135 Yong Zhou, Ya-Ru Wang, Xiaofei Wang, et al., Effects of metal free side chain on the optical properties of the probe for hydrogen peroxide detecting and responsive mechanism, AIP Adv., 8, 115306 (2018) https://aip.scitation.org/doi/full/10.1063/1.5054136

3136 Elena Yu. Tupikina, Alexandra A. Efimova, Gleb S. Denisov, Peter M. Tolstoy, Outer electronic shell visualization by NMR chemical shift laplacian of a helium probe, J. Comput. Chem., 39, 2459 (2018) https://onlinelibrary.wiley.com/doi/10.1002/jcc.25585

3137 Olga V. Dorofeeva, Oxana N. Ryzhova, Enthalpies of formation of diamantanes in the gas and crystalline phase: comparison of theory and experiment, Struct. Chem. (2018) https://link.springer.com/article/10.1007/s11224-018-1220-3

3138 Jinhu Wang, Linjun Shao, Peng Yan, Are solvent effects important for intramolecular C—H···O− hydrogen bonding interactions? J. Phys. Org. Chem. (2018) http://onlinelibrary.wiley.com/doi/abs/10.1002/poc.3912

3139 Estefanía Sucre, Ricardo Fernández-Terán, Marco Filosetta, et al., Two-Photon Induced Fluorescence of ICT dimethylamino-substituted-halogenated heterocyclic chalcones, Latin America Optics and Photonics Conference 2018, https://www.osapublishing.org/abstract.cfm?URI=LAOP-2018-Tu4A.20

3140 Fang-Ling Yang, Ka Lu, Xing Yang, et al., Computational investigations of intermolecular interactions between electron-accepting bromo- and iodo-pentafluorobenzene and electron-donating furan and thiophene, New J. Chem. (2018) https://pubs.rsc.org/en/content/articlehtml/2018/nj/c8nj04611e

3141 Olga V. Dorofeeva, Taisiya A. Suchkova, Experimental enthalpies of formation and sublimation of urea compounds: An accuracy assessment, J. Chem. Thermodyn. (2018) http://www.sciencedirect.com/science/article/pii/S0021961418309765

3142 Elbio Saidman, Ana K.Chattah, Leslie Aragón, Inclusion complexes of β-cyclodextrin and polymorphs of mebendazole: Physicochemical characterization, Eur. J. Pharm. Sci. (2018) https://www.sciencedirect.com/science/article/pii/S0928098718305037

3143 Carla M. Magalhães, Joaquim C.G. Esteves da Silva, Luís Pinto da Silva, Comparative study of the chemiluminescence of coelenterazine, coelenterazine-e and Cypridina luciferin with an experimental and theoretical approach, J. Photochem. Photobiol. B, 190, 21 (2019) https://www.sciencedirect.com/science/article/pii/S1011134418308327

3144 Mohadese Karkeabadi, Firouzeh Nemati, Ali Elhampour, Hossein Taherpour Nahzomi, Cu2O modified g-C3N4 as an effective catalyst for the synthesis of propargylamines: experimental, quantum mechanical mechanistic and kinetic study, React. Kinet. Mech. Cat. (2018) https://link.springer.com/article/10.1007/s11144-018-1491-0

3145 Peng Peng, Ping Zhang, Huiting Ma, Cuiping Zhai, Hydrogen Bond Interaction of Ascorbic Acid with Urea: Experimental and Theoretical Study, Zeitschrift für Physikalische Chemie (2018) https://www.degruyter.com/view/j/zpch.ahead-of-print/zpch-2018-1177/zpch-2018-1177.xml

3146 Dhrubajyoti Majumdar, Swapan Dey, S.S.Sreejith, et al., Syntheses, crystal structures and photo physical aspects of azido-bridged tetranuclear cadmium (II) complexes: DFT/TD-DFT, thermal, antibacterial and anti-biofilm properties, J. Mol. Struct. (2018) https://www.sciencedirect.com/science/article/pii/S0022286018313140

3147 Fathima Rizwana B., Johanan Christian Prasana, S. Muthub, Christina Susan Abraham, Molecular docking studies, charge transfer excitation and wave function analyses (ESP, ELF, LOL) on valacyclovir : A potential antiviral drug, Comput. Biol. Chem., 78, 9 (2019) https://www.sciencedirect.com/science/article/pii/S1476927118306352

3148 Qiguo Xing, Jiaxing Zhang, Yanyan Xie, et al., Aromatic Motifs Dictate Nanohelix Handedness of Tripeptides, ACS Nano (2018) https://pubs.acs.org/doi/abs/10.1021/acsnano.8b06173

3149 Xuejing Kang, Xinyan Liu, Jianqing Li, et al., Heat capacity prediction of ionic liquids based on quantum chemistry descriptors, Ind. Eng. Chem. Res. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.8b03668

3150 Bipasa Samanta, Turbasu Sengupta, Sourav Pal, Specificity of Amino Acid - Aluminium Cluster Interaction and Subsequent Oxygen Activation By The Above Complex, J. Phys. Chem. C (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b08396

3151 Kresimir Molcanov, Christian Jelsch, Bruno Landeros, et al., Partially covalent two-electron/multicentric bonding between semiquinone radicals, Cryst. Growth Des. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.8b01484

3152 María Fernanda Zalazar, Néstor Damián Cabral, Gonzalo David, et al., Confinement Effects in Protonation Reactions Catalyzed by Zeolites with Large Void Structures, J. Phys. Chem. C (2018) https://pubs.acs.org/doi/10.1021/acs.jpcc.8b07357

3153 Ai-Jie Mao, Xiao-Yu Kuang, Hao Cheng, et al., Study of the Geometric Structures, Electronic and Magnetic Properties of Aluminium-Antimony Alloy Clusters, Zeitschrift für Naturforschung A (2018) https://www.degruyter.com/view/j/zna.ahead-of-print/zna-2018-0345/zna-2018-0345.xml

3154 Ranjana Venugopal, S.S. Sreejith, M.R. Prathapachandra Kurup, Crystallographic, spectroscopic and theoretical investigations on Ni(II) complexes of a tridentate NNS donor thiosemicarbazone, Polyhedron (2018) https://www.sciencedirect.com/science/article/pii/S0277538718307484

3155 Shuai Feng, Zhu-Zhu Sun, Qun Lia, How to screen a promising anchoring group from heterocyclic components in dye sensitized solar cell:A theoretical investigation, Electrochim. Acta, 296, 545 (2019) https://www.sciencedirect.com/science/article/pii/S0013468618325465

3156 Shiva Rezazadeh, Ali Ebrahimi, A Computational Study on the Hydride Transfer Mechanism between Nicotinamide and Menadione, ChemistrySelect (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/slct.201802389

3157 Xiaopian Tian, Ye Liu, Jingxuan Zhu, et al., Probing inhibition mechanisms of adenosine deaminase by using molecular dynamics simulations, PLoS ONE, 13, e0207234 (2018) https://journals.plos.org/plosone/article/file?id=10.1371/journal.pone.0207234&type=printable

3158 Yan-Zhen Zheng, Yu Zhou, Geng Deng, et al., A combination of FTIR and DFT to study the structure and interaction properties of TSILs and water mixture, J. Mol. Liq., 275, 49 (2019) https://www.sciencedirect.com/science/article/pii/S016773221834947X

3159 Yanlin Song, Xiaofang Lu, Yang Sheng, Zhiyuan Geng, Theoretical investigation of auxiliary electronic acceptors in modifying D-D-π-A sensitizers for dye-sensitized solar cells, J. Mol. Model., 24, 339 (2018) https://link.springer.com/article/10.1007/s00894-018-3871-9

3160 Michael C. Hilton1, Xuan Zhang, Benjamin T. Boyle, et al., Heterobiaryl synthesis by contractive C–C coupling via P(V) intermediates, Science, 362, 799 (2018) https://pubs.acs.org/doi/10.1021/acs.jpcc.8b08169http://science.sciencemag.org/content/362/6416/799

3161 Hu Taiping, Guangchao Han, Zeyi Tu, et al., Origin of High Efficiencies for Thermally Activated Delayed Fluorescence OLEDs: Atomistic Insight into Molecular Orientation and Torsional Disorder, J. Phys. Chem. C (2018) https://pubs.acs.org/doi/10.1021/acs.jpcc.8b08169

3162 Qingqing Jia, Qingzhong Li, Mo Luo, Hai-Bei Li, Understanding the effects of vicinal carbon substituents and configuration on organofluorine hydrogen-bonding interaction, RSC Adv., 8, 38980 (2018) https://pubs.rsc.org/en/content/articlehtml/2018/ra/c8ra08122k

3163 Ashima Singh, Harjinder Singh, J.M. Khurana, Computational study of new 1,2,3-triazole derivative of lithocholic acid: Structural aspects, non-linear optical properties and molecular docking studies as potential PTP 1B enzyme inhibitor, Comput. Biol. Chem. (2018) https://www.sciencedirect.com/science/article/pii/S1476927118305188

3164 Baishu Zheng, Yi Liu, Zhaoxu Wang, et al., Comparison of halide donators based on pi···M (M = Cu, Ag, Au), pi···H and pi···halogen bonds, Theor. Chem. Acc., 137, 179 (2018) https://link.springer.com/article/10.1007/s00214-018-2390-1

3165 Wei-Ming Sun, Xiao-Ling Zhang, Kai-Yun Pan, et al., Theoretical investigation on the low-energy isomer identification, structural evolution, stability, and electronic properties of Al10–xBex (x = 1–9) nanoalloys, J. Mol. Graph. Model. (2018) https://www.sciencedirect.com/science/article/pii/S1093326318307277

3166 Surajit Guin, Sourav Ranjan Ghosh, Atish Dipankar Jana, First report of a planar and a quasi-planar Al13+ cluster having localized antiaromatic deltas within an aromatic sea: NICS, ELF, AIM, and AdNDP bonding analysis, J. Mol. Model., 24, 344 (2018) https://link.springer.com/article/10.1007/s00894-018-3875-5

3167 Haoke Zhang, Xiaoyan Zheng, Ryan T. K. Kwok, et al., In situ monitoring of molecular aggregation using circular dichroism, Nat. Commun., 9, 4961 (2018) https://www.nature.com/articles/s41467-018-07299-3

3168 Meenakshi Joshi, Tapan K. Ghanty, Hybrid Organic−Inorganic Functionalized Dodecaboranes and their Potential Role in Lithium and Magnesium Ion Batteries, J. Phys. Chem. C (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b09850

3169 Chao Wang and Qisheng Zhang, Understanding Solid-State Solvation-Enhanced Thermally Activated Delayed Fluorescence Using a Descriptor-Tuned Screened Range-Separated Functional, J. Phys. Chem. C (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b08228

3170 Jian Liu, Xijiao Mu, Yanmei Yang, et al., Construct 3D Pd@MoS2-conjugated polypyrrole framworks Heterojunction with unprecedented photocatalytic activity for Tsuji-Trost reaction under visible light, Appl. Catal. B, 244, 356 (2019) https://www.sciencedirect.com/science/article/pii/S0926337318310804

3171 Uxía Rivero, Sonia Álvarez-Barcia, Jesús R. Flores, A dynamical model for the generation of H2 in microhydrated Al clusters, Int. J. Hydrogen Energ. (2018) https://www.sciencedirect.com/science/article/pii/S0360319918334402

3172 Wenting Cai, Laura Abella, Jiaxin Zhuang, et al., Synthesis and Characterization of non-IPR Actinide Endohedral Metallofullerenes U@C1(17418)-C76, U@C1(28324)-C80 and Th@C1(28324)-C80: Low-Symmetry Cage Selection Directed by a Tetravalent Ion, J. Am. Chem. Soc. (2018) https://pubs.acs.org/doi/abs/10.1021/jacs.8b10435

3173 Jeremiah P Tidey, Vladimir V Zhurov, Christopher G Gianopoulos, et al., QTAIM Assessment of the Intra- and Intermolecular Bonding in a bis(Nitramido-Oxadiazolate) Energetic Ionic Salt at 20 K, J. Phys. Chem. A (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.8b10065

3174 Xinghua Liu, Yue Ma, Shuyuan Li, Study of the reaction mechanism of aluminum based composite fuel and chlorine trifluoride oxide, Energy, 168, 393 (2019) https://www.sciencedirect.com/science/article/pii/S0360544218323314

3175 Eduardo Chamorro, Elizabeth Rincón, Unraveling the sequence of the electronic flow along the water-assisted ring-opening reaction in mutagen MX, Theor. Chem. Acc., 138, 3 (2019) https://link.springer.com/article/10.1007/s00214-018-2384-z

3176 Yan-Zhen Zheng, Zhi-Rong Shen, Yu Zhou, et al., A combination of FTIR and DFT methods to study the structure and interaction properties of TSILs and DMSO mixtures, J. Chem. Thermodyn. (2018) https://www.sciencedirect.com/science/article/pii/S0021961418310991

3177 Liqin Zhou, Zhijun Xu, Kai Yi, et al., Efficient remediation of 2,4-dichlorophenol from aqueous solution using β-cyclodextrin-based submicron polymeric particles, Chem. Eng. J. (2018) https://www.sciencedirect.com/science/article/pii/S1385894718324306

3178 M. Angeles Alvarez, Daniel García-Vivó, Estefanía Huergo, Miguel A. Ruiz, Trapping of an Heterometallic Unsaturated Hydride: Structure and Properties of the Ammonia Complex [MoMnCp(μ-H)(μ-PPh2)(CO)5(NH3)], Inorganics, 6, 125 (2018) https://www.mdpi.com/2304-6740/6/4/125

3179 Xiangliang Liu, Yingjie Li, Senlin Tian, Hui Yan, et al., Reversible Solubilization of Pyrene by a Gas Switchable Surfactant Investigated by Molecular Dynamics Simulation, Langmuir (2018) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.8b03310

3180 Tu Lan, Hongbo Zeng, Tian Tang, Understanding Adsorption of Violanthrone-79 as a Model Asphaltene Compound on Quartz Surface Using Molecular Dynamics Simulations, J. Phys. Chem. C (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b09712

3181 Rong-Yi Huang, Chao Zhang, Da Yana, et al., PbII-catalyzed transformation of aromatic nitriles to heptanitrogen anions via sodium azide: a combined experimental and theoretical study, RSC Adv., 8, 39929 (2018) https://pubs.rsc.org/en/content/articlehtml/2018/ra/c8ra08486f

3182 Timothy C. Johnstone, Alvaro I. Briceno-Strocchia, Douglas W. Stephan, Frustrated Lewis Pair Oxidation Permits Synthesis of a Fluoroazaphosphatrane, [FP(MeNCH2CH2)3N]+, Inorg. Chem. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.8b02605

3183 Xue-Li Hao, Zi-Jing Guo, Chun Zhang, Ai-Min Ren, Excellent benzocoumarin-based ratiometric two-photon fluorescent probe for H2O2 detection, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp06050a

3184 Bonnie E. Klamm, Cory J. Windorff, Cristian Celis-Barros, et al., Experimental and Theoretical Comparison of Transition-Metal and Actinide Tetravalent Schiff Base Coordination Complexes, Inorg. Chem. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.8b02700

3185 Rui Wang, Yi-Lei Wang, Na Lin, et al., Effects of Ortho-linkages on the Molecular Stability of Organic Light-Emitting Diode Materials, Chem. Mater. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.8b03142

3186 S. Begam Elavarasi, Deepa Mariam, M. Ummal Momeen, et al., Effect of fluorination on bandgap, first and second order hyperpolarizabilities in lithium substituted adamantane: A time dependent density functional theory, Chem. Phys. Lett., 715, 310 (2019) https://www.sciencedirect.com/science/article/pii/S0009261418309618

3187 Youyou Hu, Zhengkui Li, Jianhua Yang Hongjie Zhu, Degradation of methylparaben using BiOI-hydrogel composites activated peroxymonosulfate under visible light irradiation, Chem. Eng. J., 360, 200 (2019) https://www.sciencedirect.com/science/article/pii/S1385894718324513

3188 Zahra A. Tabasi, Eyad A. Younes, Joshua C. Walsh, et al., Pyrenoimidazolyl-Benzaldehyde Fluorophores: Synthesis, Properties, and Sensing Function for Fluoride Anions, ACS Omega, 3, 16387 (2018) https://pubs.acs.org/doi/full/10.1021/acsomega.8b02482

3189 Frederik Philippi, Daniel Rauber, Josef Zapp, et al., Multiple Ether‐Functionalized Phosphonium Ionic Liquids as Highly Fluid Electrolytes, ChemPhysChem (2018) https://onlinelibrary.wiley.com/doi/pdf/10.1002/cphc.201800939

3190 Guangzhi He, Zhihua Lian, Yunbo Yu, et al., Polymeric vanadyl species determine the low-temperature activity of V-based catalysts for the SCR of NOx with NH3, Sci. Adv. (2018) http://advances.sciencemag.org/content/4/11/eaau4637

3191 Jing Chen, Zhixun Luo, Single‐point Attack of Two H2O Molecules towards a Lewis Acid Site on the GaAl12 Clusters for Hydrogen Evolution, ChemPhysChem (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.201800868

3192 Addison N. Desnoyer, Weiying He, Shirin Behyan, et al., The importance of ligand-induced backdonation in the stabilization of square planar d10 Nickel π-complexes, ChemRxiv (2018) http://doi.org/10.26434/chemrxiv.6442871.v2

3193 Bingbing Ding, Yuling Xiao, Hui Zhou, et al., Polymethine Thiopyrylium Fluorophores with Absorption beyond 1000 nm for Biological Imaging in the Second Near-infrared Sub-window, J. Med. Chem. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jmedchem.8b01682

3194 Ranjini Sarkar, T K Kundu, Correction to: Density functional theory studies on PVDF/ionic liquid composite systems, J. Chem. Sci., 130, 172 (2018) https://link.springer.com/article/10.1007/s12039-018-1577-2

3195 Bo Li, Daoling Peng, Feng Long Gu, Chaoyuan Zhu, Facially Polarized Molecule for Alkalides and Superalkalides with Considerable Nonlinear Optical Response, ChemistrySelect (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/slct.201802769

3196 Zhao-Xuan Yuan, Yong-Cheng Wang, Theoretical investigation of the gas-phase reaction of NiO+ with ethane, Struct. Chem. (2018) https://link.springer.com/article/10.1007/s11224-018-1238-6

3197 Wenjing Liu, Yaqin Yu, Jingjing Du, Chuanyong Jing, Reductive transformation of nitroaromatic compounds by Pd nanoparticles on nitrogen-doped carbon (Pd@NC) biosynthesized using Pantoea sp. IMH, J. Hazard. Mater., 366, 338 (2019) https://www.sciencedirect.com/science/article/pii/S030438941831149X

3198 Bin Yang, Hong-Guang Xu, Xi-ling Xu, Wei-Jun Zheng, Photoelectron Spectroscopy and Theoretical Study of CrnSi15-n− (n = 1-3): Effects of Doping Cr Atoms on the Structural and Magnetic Properties, J. Phys. Chem. A (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.8b10588

3199 Shoutao Ma, Xianyong Shang, Jinfang Li, et al., Liquid–Liquid Extraction of Benzene Using Low Transition Temperature Mixtures: COSMO-SAC Predictions and Experiments, J. Chem. Eng. Data (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jced.8b00768

3200 Congzhi Zhu, Xiaozhou Ji, Di You, et al., Extraordinary Redox Activities in Ladder-Type Conjugated Molecules Enabled by B ← N Coordination-Promoted Delocalization and Hyperconjugation, J. Am. Chem. Soc. (2018) https://pubs.acs.org/doi/abs/10.1021/jacs.8b11337

3201 Xi-Xi Yang, Qiu-Yun Mao, Xiao-Ting An, et al., Theoretical study of the mechanism of the manganese catalase KatB, J. Biol. Inorg. Chem. (2018) https://link.springer.com/article/10.1007/s00775-018-1631-z

3202 Bipasa Samanta, Turbasu Sengupta, Sourav Pal, Aluminum cluster for CO and O2 adsorption, J. Mol. Model., 25, 2 (2019) https://link.springer.com/article/10.1007/s00894-018-3869-3

3203 Jingjing Guo, Jianzhong Fan, Lili Lin, et al., Mechanical Insights into Aggregation-Induced Delayed Fluorescence Materials with Anti-Kasha Behavior, Adv. Sci. (2018) https://onlinelibrary.wiley.com/doi/10.1002/advs.201801629

3204 Adebayo A. Adeniyi, Jeanet Conradie, Influence of substituents on the reduction potential and pKa values of β-diketones tautomers: A theoretical study, Electrochim Acta (2018) https://www.sciencedirect.com/science/article/pii/S0013468618327282

3205 Miao Xie, Li Hao, Ran Jia, et al., Theoretical study on the influence of electric field direction on the photovoltaic performance of aryl amine organic dyes for dye-sensitized solar cells, New J. Chem. (2019) https://pubs.rsc.org/en/content/articlehtml/2018/nj/c8nj04360d

3206 Joseph C. Deaton, Chelsea M. Taliaferro, Catherine L. Pitman, et al., Excited-State Switching between Ligand-Centered and Charge Transfer Modulated by Metal–Carbon Bonds in Cyclopentadienyl Iridium Complexes, Inorg. Chem. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.8b02753

3207 Jianling Tang, Cairong Zhang, Ning Du, et al., Enhanced Zintl anions by carbon doping in Al‐Na clusters and new magic structure Al6Na4C, Int. J. Quant. Chem. (2018) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.25871

3208 Baishu Zheng, Fengxiang Zhou, Yi Liu, et al., Halogen bonds and metal bonds involving superalkalies M2OCN/M2NCO (M = Li, Na) complexes, Struct. Chem. (2018) https://link.springer.com/article/10.1007/s11224-018-1216-z

3209 M. Ghashghaee, M. Ghambarian, Ethene Protonation Over Silica-Grafted Metal (Cr, Mo, and W) Oxide Catalysts: A Comparative Nanocluster Modeling Study, Russ. J. Inorg. Chem. (2018) https://link.springer.com/article/10.1134/S0036023618160015

3210 Sheng-Xiang Zhao, Qi-Ying Xia, Cong Zhang, et al., Theoretical design of bistetrazole diolate derivatives as novel non-nitro energetic salts with low sensitivity, Struct. Chem. (2018) https://link.springer.com/article/10.1007/s11224-018-1255-5

3211 Shaoze Zhang, Yunxiang Lu, Changjun Peng, et al., Structure and Interaction of Ionic Liquid Monolayer on Graphite from First Principles, J. Phys. Chem. C (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b10664

3212 A-Reza Nekoei, Morteza Vatanparast, π-Hydrogen bonding and aromaticity: a systematic interplay study, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp07003b

3213 Xiaowei Wu, Zhichao Liu, Weihua Zhu, Molecular design of all nitrogen pentazole‐based high energy density compounds with oxygen balance equal to zero, J. Chin. Chem. Soc. (2018) https://onlinelibrary.wiley.com/doi/full/10.1002/jccs.201800363

3214 Hamid Reza Masoodi, Sotoodeh Bagheri, Zahra Anvari, DFT study of adenine–cytosine mismatch in quaternary systems involving DNA bases, Struct. Chem. (2018) https://link.springer.com/article/10.1007/s11224-018-1223-0

3215 Sen Wang, Yanyan Chen, Zhangfeng Qin, et al., Origin and evolution of the initial hydrocarbon pool intermediates in the transition period for the conversion of methanol to olefins over H-ZSM-5 zeolite, J. Catal., 369, 382 (2019) https://www.sciencedirect.com/science/article/pii/S0021951718304597

3216 Na Liu, Xue-Rui You, Hua-Jin Zhai, Chemical Bonding in Transition Metal Nitride Os3N3+ Cluster: 6π Inorganic Benzene and δ2δ*1δ*1 Aromaticity, ACS Omega, 3, 17083 (2018) https://pubs.acs.org/doi/full/10.1021/acsomega.8b02709

3217 Hu-Sheng Pang, Hui Xu, Chao Tang, et al., The Nature of Defect States within Amorphous NPB Investigated through Drive-Level Capacitance Profiling, J. Phys. Chem. C (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b09770

3218 Christopher M. Ashcroft, Jacqueline Manina Cole, Edward A. Boardman, et al., Molecular Origins of the Nonlinear Optical Responses of a Series of α-(X-2-Pyridylamino)-o-Cresol Chromophores from Concerted X-ray Diffraction, Hyper-Rayleigh Scattering, and Ab Initio Calculations, J. Phys. Chem. C (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b08016

3219 M. Manvizhi, S. Murugan, P. Sutharsan, et al., Single crystal, spectral and electronic transition studies on (E)-N-(3-methoxy-4-hydroxybenzylidene)-4-nitrobenzohydrazide monohydrate, J. Mol. Struct. (2018) https://www.sciencedirect.com/science/article/pii/S0022286018314509

3220 Jiazhen Xu, Yongxiao Mou, Jianping Cao, Chaojie Wang, A density functional theory study on effects of imidazolium bromide ionic liquids on the structure and properties of cytosine, Acta Scientiae Circumstantiae (2018) http://html.rhhz.net/hjkxxb/html/20180507001.htm

3221 XueRui You, HuaJin Zhai, Can Synthetic All‐Metal Cluster Compound Support Multifold (π and σ) Aromaticity and d‐Orbital Aromaticity? Chin. J. Chem. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/cjoc.201800473

3222 Ipak Torkpoora, Musa Heidari Nezhad Janjanpoura, Navid Salehib, et al., Insight into Y@X2B8 (Y= Li, CO2 and Li-CO2, X = Be, B and C) nanostructures: A computational study, Chem. Rev. Lett., 1, 2 (2018) http://chemrevlett.com/insight-into-yx2b8-y-li-co2-and-li-co2-x-be-b-and-c-nanostructures-a-computational-study/

3223 Ángel Vidal-Vidal, Enrique M. Cabaleiro-Lago, Carlos Silva López, Olalla Nieto Faza, Rational Design of Efficient Environmental Sensors: Ring-Shaped Nanostructures Can Capture Quat Herbicides, ACS Omega, 3, 16976 (2018) https://pubs.acs.org/doi/full/10.1021/acsomega.8b02673

3224 Aliyeh Mehranfar, Mohammad Izadyar, Mohammad Khavani, Mohammad Reza Housaindokht, Understanding the role of noncovalent interactions on the rate of some Diels‐Alder reactions in different solvents, Int. J. Quant. Chem. (2018) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.25878

3225 Fatemeh Gharibzadeh, Samireh Gohari, Kamellia Nejati, et al., The Be atom doping: An effective way to improve the Li-atom adsorption in boron rich nanoflake of B24, Chem. Rev. Lett., 1, 16 (2018) http://chemrevlett.com/the-be-atom-doping-an-effective-way-to-improve-the-li-atom-adsorption-in-boron-rich-nanoflake-of-b24/

3226 Chuang Yao, Yezi Yang, Lei Li, et al., Not All Bis[2-(4,6-Difluorophenyl)pyridyl-N,C2’]iridium (III) Picolinate (FIrpic) Isomers are Unsuitable for Developing Long Lifetime Blue Phosphorescent Organic Light-Emitting Diodes, J. Phys. Chem. C (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b10599

3227 Shadi Fereidoni, Reza Ghiasi, Hoda Pasdar, Theoretical Study of NO Linkage Isomers in a Rhenacarborane Nitrosyl Complex, Russ. J. Phys. Chem. A (2018) https://link.springer.com/article/10.1134/S0036024418120129

3228 Sergey Ketkov, Elena Rychagova, Electronic excited states of mixed sandwich complexes, (η7-C7H7)(η 5-C5H5)M (M = V, Cr): Investigation with time-dependent density functional theory, Inorg. Chim. Acta (2018) https://www.sciencedirect.com/science/article/pii/S0020169318316001

3229 Issofa Patouossa, Athanasios G. Arvanitidis, Jules Tshishimbi Muya, et al., Valence bonds in planar and quasi-planar boron disks, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c8cp06749j

3230 Xiaojing Guo, Hongliang Qian, Jianxing Dai, et al., Theoretical evaluation of microscopic structural and macroscopic thermo-physical properties of molten AF-ThF4 systems (A+ = Li+, Na+ and K+), J. Mol. Liq. (2018) https://www.sciencedirect.com/science/article/pii/S0167732218333178

3231 Xin Chen, Teng-Teng Chen, Wan-Lu Li, et al., Lanthanides with Unusually Low Oxidation States in the PrB3– and PrB4– Boride Clusters, Inorg. Chem. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.8b02572

3232 Yao-Dong Song, Liang Wang, Qian-Ting Wang, Enhanced Adsorption of SO2 Molecule on Al- and Si-Doped Pyridinic Nitrogen Doped Graphene, Russ. J. Phys. Chem. A (2018) https://link.springer.com/article/10.1134/S0036024418120385

3233 Shunke Ding, Feifei Wang, Wenhai Chu, et al., Effect of reduced sulfur group on the formation of CX3R-type disinfection by-products during chlor(am)ination of reduced sulfur compounds, Chem. Eng. J. (2018) https://www.sciencedirect.com/science/article/pii/S1385894718325567

3234 Ruh Ullah, Hasmukh Patel, Santiago Aparicio, et al., A combined experimental and theoretical study on gas adsorption performance of amine and amide porous polymers, Micropor. Mesopor. Mat., 279, 61 (2019) https://www.sciencedirect.com/science/article/pii/S138718111830636X

3235 Fan Xie, Xiaoqian Ng, Nathan A. Seifert, et al., Rotational spectroscopy of chiral tetrahydro-2-furoic acid: Conformational landscape, conversion, and abundances, J. Chem. Phys., 149, 224306 (2018) https://aip.scitation.org/doi/abs/10.1063/1.5063683

3236 Ranajit Saha, Pratim K. Chattaraj, Activation of Small Molecules (H2, CO2, N2O, CH4, and C6H6) by a Porphyrinoid-Based Dimagnesium(I) Complex, an Electride, ACS Omega, 3, 17199 (2018) https://pubs.acs.org/doi/full/10.1021/acsomega.8b03006

3237 Uladzislava Dabranskaya, Daniil M. Ivanov, Alexander S. Novikov, et al., Metal-involving Bifurcated Halogen Bonding C–Br•••η2(Cl–Pt), Cryst. Growth Des. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.8b01757

3238 Wei Li, Jiaye Jin, Hui Qu, et al., Infrared Photodissociation Spectroscopic and Theoretical study of the HC2nO+ (n=3-6) Cations, Chin. J. Chem. Phys. (2018) http://cjcp.ustc.edu.cn/hxwlxb_en/ch/reader/view_abstract.aspx?file_no=201812110000001&flag=2

3239 Julián Cruz-Borbolla, Nancy K. Nieto, José A. Rodríguez, et al., Estudio teórico y experimental de la interacción de antibióticos con ful lereno empleando métodos DFT, COLECCIÓN MEMORIAS DE LOS CONGRESOS DE LA SOCIEDAD QUÍMICA DE MÉXICO (2018) http://sqm.org.mx/PDF/2018/memorias2018/QTyC_Congreso_SQM.pdf

3240 Aleksei Titov, Oleg A. Filippov, Alexander Smol’yakov, et al., Dinuclear Cu(I) and Ag(I) pyrazolates supported with tertiary phosphines: Synthesis, structures and photophysical properties, Eur. J. Inorg. Chem. (2018) https://onlinelibrary.wiley.com/doi/abs/10.1002/ejic.201801318

3241 Ming Zheng, Fang-Yuan Chen, Li Li, et al., Accessibility of Uranyl–Plutonium Complex Supported by a Polypyrrolic Macrocycle: An Implication for Experimental Synthesis, Inorg. Chem. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.8b03112

3242 M. Bilge, A Dft Investigation of the Interaction of B- And Al-Doped C60 Fullerenes with Cyclopropylpipezarine, J. Struct. Chem. (2018) https://link.springer.com/article/10.1134/S0022476618060045

3243 M. A. Kinzhalov, A. S. Novikov, O. V. Khoroshilova, N. A. Bokach, The Structure of 2-Methylphenylcyanamide in the Solid State, J. Struct. Chem. (2018) https://link.springer.com/article/10.1134/S0022476618060082

3244 Yaru Jing, Xueli Mu, Zhe Han, et al., Mechanistic insight into β‒O‒4 linkage cleavage of lignin model compound catalyzed by a SO3H-functionalized imidazolium ionic liquid: An unconventional E1 elimination, Mol. Catal., 463, 140 (2019) https://www.sciencedirect.com/science/article/pii/S2468823118305832

3245 Xiaojiao An, Yong Kang, Guishui Li, The Interaction between Chitosan and Tannic acid Calculated Based on the Density Functional Theory, Chem. Phys. (2018) https://www.sciencedirect.com/science/article/pii/S0301010418311443

3246 M. Venkateshan, J. Suresh, Synthesis, physicochemical and quantum chemical studies on a new organic NLO crystal: Cinnamoylproline, J. Mol. Struct. (2018) https://www.sciencedirect.com/science/article/pii/S0022286018315047

3247 Jia-Nan Tian, Ming Zheng, Li Li, et al., Theoretical investigation of U(I) arene complexes: is the elusive monovalent oxidation state accessible? New J. Chem. (2019) https://pubs.rsc.org/en/content/articlehtml/2018/nj/c8nj04722g

3248 Shivanand S. Malaganvi, Jayashree Tonannavar Yenagi, J. Tonannavar, Spectroscopic and electronic structure characterization of hydrogen bonding in 2-Bromohydroquinone, J. Mol. Struct. (2018) https://www.sciencedirect.com/science/article/pii/S0022286018314960

3249 Xiao Zhao, Shiliang Huang, Yu Liu, et al., Effects of noncovalent interactions on the impact sensitivity of HNS-based cocrystals: A DFT study, Cryst. Growth Des. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.8b01334

3250 Weijun Shou, Fuxing Kang, Shuhan Huang, et al., Substituted Aromatic-Facilitated Dissemination of Mobile ARGs via an Anti-Hydrolysis Mechanism across an EPS Permeable Barrier, Environ. Sci. Technol. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.est.8b05750

3251 Cheng Li, Yan He, Li Zhou, et al., Fast adsorption of methylene blue, basic fuchsin, and malachite green by a novel sulfonic-grafted triptycene-based porous organic polymer, RSC Adv., 8, 41986 (2018) https://pubs.rsc.org/en/content/articlehtml/2018/ra/c8ra09012b

3252 Beata Justyna Derkowska-Zielińska, Katarzyna Matczyszyn, Marta Dudek, et al., All-Optical Poling and Two-Photon Absorption in Heterocyclic Azo Dyes with Different Side Groups, J. Phys. Chem. C (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b10621

3253 Leila Tabrizi, Lukman O. Olasunkanmi, Olatomide A. Fadare, Experimental and theoretical investigations of cyclometalated ruthenium(II) complex containing CCC-pincer and anti-inflammatory drugs as ligands: synthesis, characterization, inhibition of cyclooxygenase and in vitro cytotoxicity activities in various cancer cell lines, Dalton Trans. (2019) https://pubs.rsc.org/en/content/articlehtml/2018/dt/c8dt03266a

3254 Luís Pinto da Silva, Carla M. Magalhães, Mechanistic insights into the efficient intramolecular chemiexcitation of dioxetanones from TD‐DFT and multireference calculations, Int. J. Quant. Chem. (2018) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.25881

3255 Ivan A. Titaley, Daniel M. Walden, Shelby E. Dorn, et al., Evaluating Computational and Structural Approaches to Predict Transformation Products of Polycyclic Aromatic Hydrocarbons, Environ. Sci. Technol. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.est.8b05198

3256 Dongbo Zhao, Siyuan Liu, Chunying Rong, et al., Toward Understanding the Isomeric Stability of Fullerenes with Density Functional Theory and the Information-Theoretic Approach, ACS Omega, 3, 17986 (2018) https://pubs.acs.org/doi/full/10.1021/acsomega.8b02702

3257 Zhaoman Zhou and Yanying Zhao, Noble-Gas-Tungsten Peroxide Complexes in Noble Gas Matrices: Infrared Spectroscopy and Density Functional Theoretical Study, J. Phys. Chem. A (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.8b10784

3258 Navid Salehi, Ladan Edjlali, Esmail Vessally, et al., Lin@Tetracyanoethylene (n=1-4) systems: Lithium salt vs lithium electride, Comput. Theor. Chem. (2018) https://www.sciencedirect.com/science/article/pii/S2210271X18307357

3259 Jie Yu, Jun Ma, Chu-Ting Yang, Haizhu Yu, Binding Affinity of Pyridines with AmIII/CmIII Elucidated by Density Functional Theory Calculations, Dalton Trans. (2018) https://pubs.rsc.org/en/content/articlehtml/2018/dt/c8dt04669g

3260 Karla F. Andriani, Germano Heinzelmann, Giovanni F. Caramori, Shedding Light on the Hydrolysis Mechanism of cis, trans−[Ru(dmso)4Cl2] Complexes and Their Interactions with DNA - A Computational Perspective, J. Phys. Chem. B (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.8b11287

3261 Fangyi Chen, Wanxi Zhang, Zijian Liu, et al., Enhancement of intramolecular charge transfer strength in diphenylamine substituted symmetric 1,3,4-oxadiazole derivatives, RSC Adv., 9, 1 (2019) https://pubs.rsc.org/en/content/articlehtml/2019/ra/c8ra08439d

3262 Yuhui Yang, Wanting Zhang, Wangcong Xu, et al., Achieving excellent electro-optic activity of chromophores by introducing a stronger electron donor and modifying the π-bridge, Dyes Pigments (2018) https://www.sciencedirect.com/science/article/pii/S0143720818323192

3263 Jinrong Yang and Yi Gao, Dipole-Dipole Interaction Tuning the Photoluminescence of Silicon Quantum dots in Water Vapor Environment, Nanoscale (2018) https://pubs.rsc.org/en/content/articlehtml/2018/nr/c8nr09090d

3264 Ji-Hui Jia, Xu-Lin Chen, Jian-Zhen Liao, et al., Highly Luminescent Copper(I) Halide Complexes Chelated with a Tetradentate Ligand (PNNP): Synthesis, Structure, Photophysical Properties and Theoretical Studies, Dalton Trans. (2018) https://pubs.rsc.org/en/content/articlehtml/2018/dt/c8dt03452d

3265 Jianhua Chen, Lei Wang, Jie Yang, et al., Backbone Conformation Tuning of Carboxylate-Functionalized Wide Band Gap Polymers for Efficient Non-Fullerene Organic Solar Cells, Macromolecules (2018) https://pubs.acs.org/doi/abs/10.1021/acs.macromol.8b02360

3266 Xingxiang Guo, Xinfeng Mao, Chao Deng, et al., Understanding the Nature of Transition States in the Confined Nanospace of Different Acidic Zeolites on Desulfurization Mechanism of Thiophene, J. Phys. Chem. C (2018) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b09924

3267 Zhongzhong Yan, Zihui Yang, Xuelei Deng, et al., Novel aryloxyphenoxypropionate derivates containing benzofuran moiety: Design, synthesis, herbicidal activity, docking study and theoretical calculation, Pestic. Biochem. Phys. (2018) https://www.sciencedirect.com/science/article/pii/S0048357518303389

3268 Yuhang Yao, Hao-Yan Yin, Yingying Ning, et al., Strong Fluorescent Lanthanide Salen Complexes: Photophysical Properties, Excited-State Dynamics, and Bioimaging, Inorg. Chem. (2018) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.8b02376

3269 Steven M. Maley, Robert C. Mawhinney, Isothiirane: A Molecular Structure Dilemma Resolved, J. Comput. Chem. (2018) https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.25758

3270 Juan J. Martínez Medina, Evelina G. Ferrer, Patricia A. M. Williams, Nora B. Okulik, Theoretical/experimental investigation and antimutagenic effect of the oxidovanadium(IV) baicalin coordination complex, Inorg. Chim. Acta (2018) https://www.sciencedirect.com/science/article/pii/S0020169318317365

3271 Jinhu Wang, Chunli Liu, Xuejing Liu, et al., C―H···O hydrogen bonding interactions for sterically hindered phenols and their phenoxyl radicals, J. Phys. Org. Chem. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/poc.3927

3272 Jing Wang, Mei-Yan Wang, Guoyin Yin, et al., Nickel-catalyzed carboxylation of aryl zinc reagent with CO2: A theoretical and experimental study, J. CO2 Util., 29, 262 (2019) https://www.sciencedirect.com/science/article/pii/S2212982018305766

3273 Nina N. Chipanina, Larisa P. Oznobikhina, Mark V. Sigalov, Bagrat A. Shainyan, Intramolecular and intermolecular bifurcated hydrogen bonds in 2‐pyrrolyl‐7‐hydroxy‐2‐methylidene‐2,3‐dihydro‐1H‐inden‐1‐one, J. Phys. Org. Chem. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/poc.3924

3274 Ying Gu, Junping Wang, Haipeng Shi, et al., Electrochemiluminescence sensor based on upconversion nanoparticles and oligoaniline-crosslinked gold nanoparticles imprinting recognition sites for the determination of dopamine, Biosens. Bioelect. (2019) https://www.sciencedirect.com/science/article/pii/S0956566318310066

3275 Bin Hu, Qiang Lu, Yuting Wu, et al., Interaction between Acetic Acid and Glycerol: A Model for Secondary Reactions during Holocellulose Pyrolysis, J. Phys. Chem. A (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.8b11264

3276 Tianjing Zhou, Siyuan Liu, Donghai Yu, et al., On the Negative Cooperativity of Argon Clusters Containing one Lithium Cation or Fluorine Anion, Chem. Phys. Lett. (2019) https://www.sciencedirect.com/science/article/pii/S0009261418310133

3277 S.M.Pimenova, V.A.Lukyanova, D.Yu.Ilin, et al., Standard enthalpies of formation of dicyclopropyldinitromethane and tricyclopropylmethane, J. Chem. Thermodyn. (2019) https://www.sciencedirect.com/science/article/pii/S0021961418307432

3278 Donghai Yu, Chunying Rong, Tian Lu, et al., Baird’s Rule in Substituted Fulvene Derivatives: An Information-Theoretic Study on Triplet-State Aromaticity and Antiaromaticity, ACS Omega, 3, 18370 (2018) https://pubs.acs.org/doi/full/10.1021/acsomega.8b02881

3279 Alan Miralrio, Alvaro Muñoz-Castro, Robert Bruce King, Luis Enrique Sansores, M@C50 as Higher Intermediates Towards Large Endohedral Metallofullerenes: Theoretical Characterization, Aromatic and Bonding Properties From Relativistic DFT Calculations, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b08789

3280 Laura B Favero, Assimo Maris, Sonia Melandri, et al., Non covalent interactions stabilizing the chiral dimer of CH2ClF: a rotational study, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp06288a

3281 Martín Pérez-Rodríguez, Javier Otero-Fernández, Antonio Comesaña, et al., Simulation of Capture and Release Processes of Hydrogen by β-Hydroquinone Clathrate, ACS Omega, 3, 18771 (2018) https://pubs.acs.org/doi/full/10.1021/acsomega.8b01798

3282 Sabman Swabaka Ullah, Shahnaz Sultana Rohman, Chayanika Kashyap, Ankur Kanti Guha, Protonation of Verkade Bases: A Theoretical Study, New J. Chem. (2019) https://pubs.rsc.org/en/content/articlehtml/2018/nj/c8nj04977g

3283 Yongli Shen, Zihui Xiao, Reducible Inverse CeOx-Based Catalyst as a Potential Candidate for Electroreduction, Catalysts, 9, 22 (2019) https://www.mdpi.com/2073-4344/9/1/22

3284 Saba Hadidi, Farshad Shiri, Mohammadsaleh Norouzibazaz, A theoretical survey of the ability of nanocarbon layers to deliver anti-cancer drug temozolomide to the target cancer cells, Curr. Chem. Lett., 8, 53 (2019) http://m.growingscience.com/ccl/Vol8/ccl_2019_4.pdf

3285 Hongkang Zhao, Hui Gao, Gangqiang Yu, et al., Capturing methanol and dimethoxymethane gases with ionic liquids, Fuel, 241, 704 (2019) https://www.sciencedirect.com/science/article/pii/S0016236118320635

3286 Zhixiang Wang, Chongping Song, Jiaqi Li, et al., Modulation of Electron-Donating Ability in D-A-A Small Molecules for Application in Organic Solar Cells, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b10038

3287 Athanasios Koliogiorgos, Christos S. Garoufalis, Iosif Galanakis, Sotirios Baskoutas, Electronic and Optical Properties of Ultrasmall ABX3 (A = Cs, CH3NH3/B = Ge, Pb, Sn, Ca, Sr/X = Cl, Br, I) Perovskite Quantum Dots, ACS Omega, 3, 18917 (2018) https://pubs.acs.org/doi/full/10.1021/acsomega.8b02525

3288 Xinxin Xia, Zeng-Guang Zhang, Hong-Guang Xu, et al., Geometric Structures and Electronic Properties of AlnV0/- (n = 5-14) Clusters: Photoelectron Spectroscopy and Theoretical Calculations, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b09010

3289 Roya Salehi, Hossein Roohi, Tuning the physicochemical properties of the single-walled boron nitride nanotube by covalent grafting of triazolium-based [MTZ][X1–3] (X1–3 = NTf2−, TfO− and BF4−) ionic liquids in the gas phase and solvent media: A quantum chemical approach, J. Mol. Liq. (2019) https://www.sciencedirect.com/science/article/pii/S0167732218339357

3290 Zhijie Xu, Yuanyuan Li, Wenjiong Zhang, et al., DFT/TD-DFT study of novel T shaped phenothiazine-based organic dyes for dye-sensitized solar cells applications, Spectrochim. Acta A (2019) https://www.sciencedirect.com/science/article/pii/S1386142519300022

3291 Renato P. Orenha, Giovanni F. Caramori, Alechania Misturini, Sérgio E. Galembeck, Shedding light on the electronic structure of [Ru(η6-C16H16)(NH3)3]2+ complex: a computational insight, J. Mol. Model., 25, 11 (2019) https://link.springer.com/article/10.1007/s00894-018-3882-6

3292 Hasan Hashemi Nejad, Bijan Ordoee, Mohammadreza Khanmohammadi, A first principle photo-induced electron transfer study on a quinolin schiff base as Al3+ chemosensor using TD-DFT method, J. Mol. Struct. (2019) https://www.sciencedirect.com/science/article/pii/S0022286019300043

3293 Yan-Ting Bi, Li Li, Yuan-Ru Guo, Qing-Jiang Pan, Heterobimetallic Uranium–Nickel/Palladium/Platinum Complexes of Phosphinoaryl Oxide Ligands: A Theoretical Probe for Metal–Metal Bonding and Electronic Spectroscopy, Inorg. Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.8b02787

3294 Chaoyang Chai, Shengxian Xu, Jinglan Wang, et al., Synthesis, photophysical properties and DFT studies of the pyridine-imidazole (PyIm) Cu(I) complexes: Impact of the pyridine ring functionalized by different substituents, Inorg. Chim. Acta, 488, 34 (2019) https://www.sciencedirect.com/science/article/pii/S0020169318317201

3295 Fu-Qiang Zhou, Ru Fang Zhao, Jin Feng Li, et al., Constructing organic superacid from superhalogen is a rational route as verified by DFT calculations, Phys. Chem. Chem. Phys., (2019) https://pubs.rsc.org/en/content/articlelanding/2019/cp/c8cp07313a

3296 Ammar Sheykhi-Estalkhjani, Nosrat O. Mahmoodi, Asieh Yahyazadeh, et al., Design, two-directional synthesis, DFT study of new pyrimido[5,4-d]pyrimidine-2,8-dione derivatives, Tetrahedron (2019) https://www.sciencedirect.com/science/article/pii/S0040402018315473

3297 Vasyl Yatsyna, Ranim Mallat, Tim Gorn, et al., Conformational Preferences of Isolated Glycylglycine (Gly-Gly) Investigated with IRMPD-VUV Action Spectroscopy and Advanced Computational Approaches, J. Phys. Chem. A (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.8b10881

3298 Fujun Li, Rongjian Sa, The Forming of Cu3,4(TCA), Made TCA complex a High Selective Probe for Cu2+ Detection: a TDDFT Study, J. Mater. Chem. C (2019) https://pubs.rsc.org/en/content/articlelanding/2019/tc/c8tc06199h#!divAbstract

3299 Yunxia Ma, Jie Zhang, Hongmei Qu, Synthesis and Properties of Novel Fluorescence Probe Based on 1,8-Naphthalimide for Detection of Hydrogen Sulfide, Chem. Res. Chin. Univ. (2019) https://link.springer.com/article/10.1007/s40242-019-8239-x

3300 Andrey Yu. Rogachev, Shuyang Liu, Jingbai Li, et al., Placing Metal in the Bowl: Does Rim Alkylation Matter? Organometallics (2019) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.8b00837

3301 Adam Greer, Sarah Frances Rebecca Taylor, Helen Daly, et al., Investigating the Effect of NO on the Capture of CO2 using Superbase Ionic Liquids for Flue Gas Applications, ACS Sustainable Chem. Eng. (2019) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.8b05870

3302 Xijiao Mu, Jingang Wang, Guoqiang Duan, et al., The nature of chirality induced by molecular aggregation and self-assembly, Spectrochim Acta A, 212, 188 (2019) https://www.sciencedirect.com/science/article/pii/S1386142519300125

3303 Chan Zou, Chunbo Wang, Theoretical study of the reactions between arsenic and nitrogen oxides during coal combustion, J. Mol. Model., 25, 30 (2019) https://link.springer.com/article/10.1007/s00894-018-3916-0

3304 Junyong Wu, Hua Yan, Aiguo Zhong, et al., Theoretical and conceptual DFT study of pnicogen- and halogen-bonded complexes of PH2X---BrCl, J. Mol. Model., 25, 28 (2019) https://link.springer.com/article/10.1007/s00894-018-3905-3

3305 E.Semidalas, A.Chrissanthopoulos, Computational study of structural, vibrational and electronic properties of the highly symmetric molecules M4S6 (M = P, As, Sb, Bi), Comput. Theor. Chem., 1149, 41 (2019) https://www.sciencedirect.com/science/article/pii/S2210271X19300039

3306 Gang He, Linlin Du, Yongyang Gong, et al., Crystallization-Induced Red Phosphorescence and Grinding-Induced Blue-Shifted Emission of a Benzobis(1,2,5-thiadiazole)–Thiophene Conjugate, ACS Omega, 4, 344 (2019) https://pubs.acs.org/doi/full/10.1021/acsomega.8b02805

3307 Shanshan Cao, Haiyan Yuan, Jingping Zhang, A mechanistic investigation into N-heterocyclic carbene (NHC) catalyzed umpolung of ketones and benzonitriles: Is cyano group better than a classical carbonyl group for the addition of NHC? Org. Chem. Front. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/qo/c8qo01309h

3308 Archana Velloth, Yutaka Imamura, Masahiko Hada, Functionalization of Endohedral Metallofullerenes toward Improving Barrier Height for the Relaxation of Magnetization for Dy2@C80-X (X = CF3, C3N3Ph2), Inorg. Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.8b02652

3309 Valia Nikolova, Diana Cheshmedzhieva, Sonia Ilieva, Boris Galabov, Atomic Charges in Describing Properties of Aromatic Molecules, J. Org. Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.joc.8b02908

3310 Ke Chen, Li Yang, Ziye Wu, et al., A computational study on the tunability of woven covalent organic frameworks for photocatalysis, Phys. Chem. Chem. Phys., 21, 546 (2019) https://pubs.rsc.org/en/Content/ArticleLanding/2019/CP/C8CP04373F

3311 Qian Zhao, Yingjia Zhang, Wuchuan Sun, et al., Chemical Kinetics of H-Atom Abstraction from Ethanol by HȮ2: Implication for Combustion Modeling, J. Phys. Chem. A (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.8b09074

3312 Hong-ping Li, Jinrui Zhang, Peiwen Wu, et al., O2 Activation and Oxidative Dehydrogenation of Propane on Hexagonal Boron Nitride: Mechanism Revisited, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b10480

3313 Amit Sil, Utsav Ghosh, Vipin Kumar Mishra, et al., Synthesis, Structure, Electrochemical, and Spectroscopic Properties of Hetero-Bimetallic Ru(II)/Fe(II)-Alkynyl Organometallic Complexes, Inorg. Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.8b02440

3314 Yuan Ma, Shen Bian, Yingying Shi, et al., Size Effect on Aurophilic Interaction in Gold-Chloride Cluster Anions of AunCln+1– (2 ≤ n ≤ 7), ACS Omega, 4, 650 (2019) https://pubs.acs.org/doi/full/10.1021/acsomega.8b02907

3315 Dianyong Tang, Yafei Luo, Zhongzhu Chen, et al., Small Substituent Groups as the Geometric Controllers for Tridentate Platinum(II) Complexes to Effectively Suppress Non-Radiative Decay Processes, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c8cp06804f

3316 Weiyi Wang, Yanyan Liao, Beibei Zhang, et al., Citrinin Monomer and Dimer Derivatives with Antibacterial and Cytotoxic Activities Isolated from the Deep Sea-Derived Fungus Penicillium citrinum NLG-S01-P1, Mar. Drugs, 17, 46 (2019) https://www.mdpi.com/1660-3397/17/1/46

3317 Steve Scheiner, Differential Binding of Tetrel-Bonding Bipodal Receptors to Monatomic and Polyatomic Anions, Molecules, 24, 227 (2019) https://www.mdpi.com/1420-3049/24/2/227

3318 Pradeep R. Varadwaj, Arpita Varadwaj, Helder M. Marques, Koichi Yamashita, Significance of hydrogen bonding and other noncovalent interactions in determining octahedral tilting in the CH3NH3PbI3 hybrid organic-inorganic halide perovskite solar cell semiconductor, Sci. Rep., 9, 50 (2019) https://www.nature.com/articles/s41598-018-36218-1

3319 Jinfan Chen, Patrick H.-L. Sit, Thermodynamic Properties of Hydrogen-Producing Cobaloxime Catalysts: A Density Functional Theory Analysis, ACS Omega, 4, 582 (2019) https://pubs.acs.org/doi/full/10.1021/acsomega.8b02107

3320 Chun-Lin Sun, Jun Li, Xiao-Zhen Wang, et al., Rational Design of Organic Probes for Turn-On Two-Photon Excited Fluorescence Imaging and Photodynamic Therapy, Chem (2019) https://www.sciencedirect.com/science/article/pii/S2451929418305400

3321 Ji-Zhen Li, Tao-Hua Leng, Zhi-Qiang Wang, et al., A large Stokes shift, sequential, colorimetric fluorescent probe for sensing Cu2+/S2- and its applications, J. Photochem. Photobiol. A (2019) https://www.sciencedirect.com/science/article/abs/pii/S1010603018312127

3322 Abdelilah Benallou, Zouhair Lakbaibi, Hocine Garmes, Habib El Alaoui El Abdallaoui, The role of the polarity on the mechanism and selectivity in the [3+2] cycloaddition reaction between CF3-ynone ylide and azide group: A quantum chemical investigation, J. Fluor. Chem., 219, 79 (2019) https://www.sciencedirect.com/science/article/abs/pii/S0022113918304688

3323 Huazhe Wang, Wanqian Guo, Renli Yin, et al., Biochar-induced Fe(III) reduction for persulfate activation in sulfamethoxazole degradation: Insight into the electron transfer, radical oxidation and degradation pathways, Chem. Eng. J. (2019) https://www.sciencedirect.com/science/article/pii/S1385894719300610

3324 Yao-Dong Song, Qian-Ting Wang, Enhanced nonlinear optical properties of porphyrin with an extended π-conjugated bridge, Struct. Chem. (2019) https://link.springer.com/article/10.1007/s11224-018-1261-7

3325 Kai Liu, Kelu Yan, Gang Sun, Mechanism of H2O2/bleach activators and related factors, Cellulose (2019) https://link.springer.com/article/10.1007/s10570-019-02244-z

3326 Pradeep R. Varadwaj, Arpita Varadwaj, Helder M. Marques, Koichi Yamashita, Significance of hydrogen bonding and other noncovalent interactions in determining octahedral tilting in the CH3NH3PbI3 hybrid organic-inorganic halide perovskite solar cell semiconductor, Sci. Rep., 9, 50 (2019) https://www.nature.com/articles/s41598-018-36218-1

3327 Yalin Ran, Xian Peng, Xiaoqin Tang, et al., A Theoretical Research on the Impact of Pyridine Based and Fused Cyclic Based Polymer on the Properties of Donor Polymer for Organic Solar Cells, Commun. Comput. Chem., 5, 121 (2017) http://global-sci.org/intro/article_detail/cicc/12751.html

3328 Quanjie Zhong, Jian Zheng, Lin Zhang, Xuan Luo, Theoretical study on nonlinear optical properties of N-(6-hydroxyhexyl)-5-nitroazophenyl carbazole, J. Nonlinear Opt. Phys. (2019) https://www.worldscientific.com/doi/abs/10.1142/S0218863518500364

3329 Bing Xu, Li Li, Zhen Pu, et al., Fluoroborylene Complexes FBMF2 (M = Sc, Y, La, Ce): Matrix Infrared Spectra and Quantum Chemical Calculations, Inorg. Chem. (2019) https://pubs.acs.org.ccindex.cn/doi/abs/10.1021/acs.inorgchem.8b02801

3330 Chen Gao, Giovanni Macetti, Jacob Overgaard, Experimental X-ray Electron Density Study of Atomic Charges, Oxidation States, and Inverted Ligand Field in Cu(CF3)4–, Inorg. Chem. (2019) https://pubs.acs.org.ccindex.cn/doi/abs/10.1021/acs.inorgchem.8b03226

3331 Yu Gao, Wei Guan, Li-Kai Yan, Yanhong Xu, Theoretical screening promising donor and π-linker groups for POM-based Zn-porphyrin dyes in dye-sensitized solar cells, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c8cp07333c

3332 Qian Wang, Lingling Zhao, Haoan Zhao, et al., Complexation of luteolin with lead (II): Spectroscopy characterization and theoretical researches, J. Inorg. Biochem., 193, 25 (2019) https://www.sciencedirect.com/science/article/pii/S0162013418305129

3333 Marija Baranac-Stojanović, Milovan Stojanović, The Effect of the Two Types of Dibenzoannulation of Pentalene on Molecular Energies and Magnetically Induced Currents, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c8cp07875k

3334 Chiming Wang, Hailong Wang, Chenxi Liu, et al., Molecular Assembly-induced Charge Transfer between Mixed (Phthalocyaninato)(porphyrinato) Yttrium Triple-decker and Fullerene, Inorg. Chem. Front. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/qi/c8qi01340c

3335 Biswajit Mohanty, Natarajan Sathiyamoorthy Venkataramanan, Sustainable Metallocavitand for Flue Gas Selective Sorption: A Multiscale Study, J. Phys. Chem. C (2019) https://pubs.acs.org.ccindex.cn/doi/abs/10.1021/acs.jpcc.8b11185

3336 O.Kyzyma, N.Bashmakova, Yu.Gorshkova, et al., Interaction between the plant alkaloid berberine and fullerene C70: Experimental and quantum-chemical study, J. Mol. Liq. (2019) https://www.sciencedirect.com/science/article/pii/S0167732218355685

3337 Alexander Larin, Nikita Muravyev, Alla Pivkina, et al., Assembly of Tetrazolylfuroxan Organic Salts: Multipurpose Green Energetic Materials with Exceptionally High Enthalpies of Formation and Excellent Detonation Performance, Chem. Eur. J. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201806378

3338 Rui Chang, Bowen Yang, Qiu-Jin Zhu, Theoretical Studies on the Electronic Structure Parameters and Reactive Activity of Neu5Gc and Neu5Ac under Food Processing Solvent Environment, Molecules, 24, 313 (2019) https://www.mdpi.com/1420-3049/24/2/313

3339 Moulika Bhattacharyya, Rini Prakash, R. Jagan Sundargopal Ghosh, Metallaheteroboranes containing group 16 elements: An experimental and theoretical study, J. Organomet. Chem. (2019) https://www.sciencedirect.com/science/article/pii/S0022328X19300130

3340 Caio L. Firme, Deeper Insights into Conformational Analysis of cis-Butene and 1-Alkenes as Monomers and Dimers: QTAIM, NCI, and DFT Approach, J. Chem. (2019) https://www.hindawi.com/journals/jchem/2019/2365915/

3341 Xue Dong, Said Jalife, Alejandro Vásquez-Espinal, et al., Li2B24: the simplest combination for a three-ring boron tube, Nanoscale (2019) https://pubs.rsc.org/en/content/articlelanding/2019/nr/c8nr09173k

3342 Saied M.Soliman, Ayman El-Faham, Synthesis and structure diversity of high coordination number Cd(II) complexes of large s-triazine bis-Schiff base pincer chelate, Inorg. Chim. Acta (2019) https://www.sciencedirect.com/science/article/pii/S0020169318317535

3343 Hua‐Ming Xiao, Xian Wang, Xing Yang, et al., Hydralazine derivative of aldehyde: A new type of [M‐H]+ ion formed in electrospray ionization mass spectrometry, J. Mass Spectrom. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/jms.4330

3344 Fangjia Fu, Kang Liao, Jing Ma, et al., How intermolecular interactions influence electronic absorption spectra: insights from the molecular packing of uracil in condensed phases, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c8cp06152a

3345 Lai Lyu, Muen Han, Wenrui Cao, et al., Efficient Fenton-like Process for Organic Pollutant Degradation on Cu-doped Mesoporous Polyimide Nanocomposites, Environ. Sci.: Nano (2019) https://pubs.rsc.org/en/content/articlehtml/2019/en/c8en01365a

3346 Penghui ren, Caofang Sun, Ying Shi, et al., Global performance evaluation on solar cells by two models: from charge transfer and recombination mechanisms to photoelectric properties, J. Mater. Chem. C (2019) https://pubs.rsc.org/en/content/articlehtml/2019/tc/c8tc05660a

3347 Ze-Fan Yao, Han-Yu Liu, Zi-Yuan Wang, et al., Improved Transistor Performance by Modulating Molecular Packing with Donor and Acceptor Moieties, Chem. Asian J. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/asia.201801855

3348 A.Panuszko, M.G.Nowak, P.Bruździak, M.Stasiulewicz, J.Stangret, Amides as models to study the hydration of proteins and peptides — Spectroscopic and theoretical approach on hydration in various temperatures, J. Mol. Liq. (2019) https://www.sciencedirect.com/science/article/pii/S0167732218359762

3349 Yuangang Xu, Lili Tian, Pengcheng Wang, et al., Hydrogen Bonding Network: Stabilization of the Pentazolate Anion in Two Nonmetallic Energetic Salts, Cryst. Growth Des. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.8b01823

3350 Yuming Liu, Jucai Yang, Suying Li, Lin Cheng, Structural growth pattern of neutral and negatively charged yttrium-doped silicon clusters YSin0/− (n=6–20): from linked to encapsulated structures, RSC Adv., 9, 2731 (2019) https://pubs.rsc.org/en/content/articlehtml/2019/ra/c8ra09492f

3351 Hongyan Ning, Xiuxue Huang, Li Yang, Jiaxu Zhang, Molecular Design of Organoplatinum(II) Complexes Through a DFT/TDDFT Study: Photophysical Properties and Intermolecular Interactions, Comput. Theor. Chem. (2019) https://www.sciencedirect.com/science/article/pii/S2210271X19300179

3352 Gangqiang Yu, Yifan Jiang, Jun Cheng, Zhigang Lei, Structural effect on the vapor-liquid equilibrium of toluene-ionic liquid systems, Chem. Eng. Sci. (2019) https://www.sciencedirect.com/science/article/pii/S0009250919300788

3353 Lijuan Wang, Xiaoyan Li, Yanli Zeng, et al., Enhancing effects of π-hole tetrel bonds on the σ-hole interactions in complexes involving F2TO (T = Si, Ge, Sn), Struct. Chem. (2019) https://link.springer.com/article/10.1007/s11224-018-1274-2

3354 Xi Chen, Huan Wang, Baohui Wang, et al., Charge transport properties in organic D-A mixed-stack complexes based on corannulene and sumanene derivatives-a theoretical study, Org. Elect. (2019) https://www.sciencedirect.com/science/article/pii/S1566119919300436

3355 Yeljair Monascal, Alexis Maldonado, Loriett Cartaya, Alvaro Alvarez-Aular, Theoretical study for conformational analysis and kinetics on the internal halogen exchange thermally induced of trichloro-(1,1-difluoroethyl)silane in the gas phase, Comput. Theor. Chem. (2019) https://www.sciencedirect.com/science/article/pii/S2210271X19300192

3356 Mingrui Shen, Congjie Zhang, Structures, Metallophilic Interactions and Electronic Excitation Energy of Linear Metal Chain Complexes PdmPtn[PH2(CH2PH)m+n-2CH2PH2]3, A Theoretical Investigation, Comput. Theor. Chem. (2019) https://www.sciencedirect.com/science/article/pii/S2210271X18306571

3357 Xiaolong Shi, Yanhui Yang, Lihai Wang, Yuanzuo Li, Introducing Asymmetry Induced by Benzene Substitution in Rigid Fused π Spacer of D-π-A Type Solar Cells: A Computational Investigation, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b10963

3358 Xiangke Wang, weixue Wang, Xiangxue Wang, et al., Multi-heteroatom doped graphene-like carbon nanospheres with 3D inverse opal structure: A promising bisphenol-A remediation material, Environ. Sci.: Nano (2019) https://pubs.rsc.org/en/content/articlehtml/2019/en/c8en01196f

3359 Maebienne Anjelica Baroro Gapol, Dong Hee Kim, Novel Adamantane-based Hole Transport Materials for Perovskite Solar Cells: A Computational Approach, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/cp/c8cp07515h

3360 Arpita Varadwaj, Helder M. Marques, Pradeep R. Varadwaj, Is the Fluorine in Molecules Dispersive? Is Molecular Electrostatic Potential a Valid Property to Explore Fluorine-Centered Non-Covalent Interactions? Molecules, 24, 379 (2019) https://www.mdpi.com/1420-3049/24/3/379

3361 Saba Hadidi, Farshad Shiri, Mohammadsaleh Norouzibazaz, A DFT study of the degradation mechanism of anticancer drug carmustine in an aqueous medium, Struct. Chem. (2019) https://link.springer.com/article/10.1007/s11224-019-1285-7

3362 Ao Zhang, Yun-Lin Chen, Chun-Xiu Zhang, Jun Yan, CH3NH3 Formed by Electron Injection at Heterojunction Inducing Peculiar Properties of CH3NH3PbI3 Material, Chin. Phys. Lett., 36, 026701 (2019) http://cpl.iphy.ac.cn/10.1088/0256-307X/36/2/026701#1

3363 Mengyu Liu, Yanli Zeng, Zheng Sun, Lingpeng Meng, Predicting the halogen‐n (n = 3–6) synthons to form the “windmill” pattern bonding based on the halogen‐bonded interactions, J. Comput. Chem. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.25781

3364 Tiezhu Pei, Lina Zhou, Qian Zhang, et al., Studies on structure, NLO properties of a new organic NLO crystal: guanidinium 3,5-dihydroxybenzoate, J. Mater. Sci. (2019) https://link.springer.com/article/10.1007/s10854-018-00578-1

3365 Yu Zhao, Yong Ding, Yunfan Yang, et al., Fluorescence deactivation mechanism for a new probe detecting phosgene based on ESIPT and TICT, Org. Chem. Front. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/qo/c8qo01320a

3366 Yunfan Yang, Yu Zhao, Wei Shi, et al., Colorimetric fluorescence probe detecting Hg2+ and OCl– based on intramolecular charge transfer and excited-state intramolecular proton transfer mechanisms, J. Lumin. (2019) https://www.sciencedirect.com/science/article/pii/S0022231318321835

3367 Rodrigo Urzua-Leiva, Ricardo Pino-Rios, Gloria Cardenas-Jiron, The Influence of Antenna and Anchoring Moieties on the Improvement of Photoelectronic Properties in Zn(II)-Porphyrin-TiO2 as Potential Dye-Sensitized Solar Cells, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/cp/c8cp06988c

3368 Marcos D.Muñoz, Lucas J.Gutierrez, Sandrine Delignat, The nitrone spin trap 5,5‑dimethyl‑1‑pyrroline N‑oxide binds to toll-like receptor-2-TIR-BB-loop domain and dampens downstream inflammatory signaling, BBA-Mol. Basis Dis. (2019) https://www.sciencedirect.com/science/article/pii/S0925443919300055

3369 Qiao-Chu Zhang, Xue Li, Xinghua Wang, et al., Insights to highly selective ring expansion of oxaziridine under Lewis base catalysis: A DFT study, Org. Chem. Front. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/qo/c8qo01370e

3370 Shahnaz Rohman, Chayanika Kashyap, Sabnam Ullah, et al., Ultra‐Weak Metal‐Metal Bonding: Is There a Beryllium‐Beryllium Triple Bond? ChemPhysChem (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.201900051

3371 Meiqiu Dong, Kai Miao, Juntian Wu, et al., Halogen Substituent Effects on Concentration-Controlled Self-Assembly of Fluorenone Derivatives: Halogen Bond versus Hydrogen Bond, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b12176

3372 Andong Xia, Hongwei Song, Zhuoran Kuang, et al., Solvent Modulated Excited State Processes of Push-Pull Molecule with Hybridized Local Excitation and Intramolecular Charge Transfer Character, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c8cp06459h

3373 Boqiang Gao, Pei Li, Ran Yang, et al., Investigation of multiple adsorption mechanisms for efficient removal of ofloxacin from water using lignin-based adsorbents, Sci. Rep., 9, 637 (2019) https://www.nature.com/articles/s41598-018-37206-1

3374 Guo-Jin Cao, Hai-Li Hou, Dinuclear Metal-Mediated Guanine–Uracil Base Pairs: Theoretical Studies of GUM22+ (M = Cu, Ag, and Au) Ions, J. Clust. Sci. (2019) https://link.springer.com/article/10.1007/s10876-019-01503-0

3375 Chao Chen, Dong Zhai, Lei Dong, et al., Organic Anion Facilitates In-situ Synthesis of Mesoporous LTA Zeolites, Chem. Mater. (2019) https://pubs.acs.org/doi/10.1021/acs.chemmater.8b04433

3376 Bennett J. Eleazer, Synthesis And Reactivity Of Carborane Backbone Pincer Complexes, Doctoral dissertation of University of South Carolina (2018) https://scholarcommons.sc.edu/etd/4912/

3377 Nagarajan Natarajan, Lin-Xi Shi, Hui Xiao, et al., PtAu3 Cluster Complexes with Narrow-band Emission for Solution-Processed Organic Light Emitting Diodes, J. Mater. Chem. C (2019) https://pubs.rsc.org/en/content/articlelanding/2019/tc/c8tc06384b

3378 Mehdi Ghambarian, Mohammad Ghashghaee, Zahra Azizi, Mahboobeh Balar, Influence of Surface Heterogeneities on Complexation of Ethylene with Active Sites of NiMCM-41 Nanocatalyst: A Density Functional Theory Study, Phys. Chem. Res. (2019) http://www.physchemres.org/article_82179.html

3379 Zhongbo Wang, Beichen Shi, Nengzhi Jin, Zhifei Zhang, Competitive hydrogen-bonding and halogen-bonding interactions in the dimerization of hypobromous acid (HOBr) molecules, Struct. Chem. (2019) https://link.springer.com/article/10.1007/s11224-019-1287-5

3380 Miao Yao, Jie Wang, Jun Nie, Yong He, The unusual improvement of normal alkyl alcohol on solid-state cationic photopolymerization of octadecyl vinyl ether, J. Photochem. Photobiol. A (2019) https://www.sciencedirect.com/science/article/pii/S1010603018317891

3381 Alasdair Formanuik, Investigations into the Physical Properties and Reactivity of Thorium(III) Complexes, PhD Thesis of the university of Manchester (2016) https://www.research.manchester.ac.uk/portal/en/theses/investigations-into-the-physical-properties-and-reactivity-of-thoriumiii-complexes(7c59099f-69be-4462-8178-a713d3ae994e).html

3382 Sheng-Jie Lu, B3Si12: A hexagonal prism with three short BB single bonds at the center coordinated by a Si12 cage and reinforced by aromaticity, J. Mol. Struct. (2019) https://www.sciencedirect.com/science/article/pii/S002228601930105X

3383 Asiyeh Shahraki, Ali Ebrahimi, Ellagitannin derivatives and some conjugated metabolites: aqueous-DMSO proton affinities and acidity constants, Struct. Chem. (2019) https://link.springer.com/article/10.1007/s11224-019-1284-8

3384 Na Hou, Fang-Yue Du, Hai-Shun Wu, Effects of Li doping and B3N3 substitution on the static first hyperpolarizabilities of biphenylene nanosheets: A computational and comparative study, Org. Elect., 68, 9 (2019) https://www.sciencedirect.com/science/article/pii/S1566119919300540

3385 Michael B. Pastor, Bimetallic Complexes: The Fundamental Aspects of Metalmetal Interactions, Ligand Sterics and Application, PhD Dissertation of University of the Pacific (2018) https://search.proquest.com/docview/2113942953?pq-origsite=gscholar

3386 Hong-Wei Xi, Siti Zubaidah Binte Mohammad Mazian, Hay Yee Serene Chan, et al., Theoretical studies on the structures, material properties, and IR spectra of polymorphs of 3,4-bis(1H-5-tetrazolyl)furoxan, J. Mol. Model., 25, 51 (2019) https://link.springer.com/article/10.1007/s00894-018-3896-0

3387 Mariya A. Kryukova, Alexander V. Sapegin, Alexander S. Novikov, et al., New Crystal Forms for Biologically Active Compounds. Part 1: Noncovalent Interactions in Adducts of Nevirapine with XB Donors, Crystals, 9, 71 (2019) https://www.mdpi.com/2073-4352/9/2/71

3388 Rui Wei, Xiuting Chen, Yu Gong, Side-On Sulfur Monoxide Complexes of Tantalum, Niobium, and Vanadium Oxyfluorides, Inorg. Chem. (2019) https://pubs.acs.org.ccindex.cn/doi/abs/10.1021/acs.inorgchem.8b03411

3389 Wenlang Luo, Qingqing Wang, Xiaoli Wang, Tao Gao, The plutonium chemistry of Pu + O2 system: the theoretical investigation of the plutonium–oxygen interaction, J. Iran. Chem. Soc. (2019) https://link.springer.com/article/10.1007/s13738-018-01587-x

3390 Jiajie Sun, Min Chen, Gen Luo, Diphosphazane-monoxide and Phosphine-sulfonate Palladium Catalyzed Ethylene Copolymerization with Polar Monomers: A Computational Study, Organometallics (2019) https://pubs.acs.org.ccindex.cn/doi/abs/10.1021/acs.organomet.8b00796

3391 Lihong Ge, Yang Tian, Fluorescence Lifetime Imaging of p-tau Protein in Single Neuron with a Highly Selective Fluorescent Probe, Anal. Chem. (2019) https://pubs.acs.org.ccindex.cn/doi/abs/10.1021/acs.analchem.8b03992

3392 Mariano Spivak, Xavier López, Coen de Graaf, Trends in the Bond Multiplicity of Cr2, Cr3 and Cr2M (M = Zn, Ni, Fe, Mn) Complexes Extracted from Multiconfigurational Wave Functions, J. Phys. Chem. A (2019) https://pubs.acs.org.ccindex.cn/doi/abs/10.1021/acs.jpca.8b10124

3393 Bijan Mondal, Ranjit Bag, Thierry Roisnel, Sundargopal Ghosh, Use of Single-Metal Fragments for Cluster Building: Synthesis, Structure, and Bonding of Heterometallaboranes, Inorg. Chem. (2019) https://pubs.acs.org.ccindex.cn/doi/abs/10.1021/acs.inorgchem.8b03329

3394 James K. McCusker, Electronic structure in the transition metal block and its implications for light harvesting, Science (2019) http://science.sciencemag.org/content/363/6426/484.abstract

3395 Xuecheng Shao, Xin Qu, Siyu Liu, et al., Structure evolution of chromium-doped boron clusters: toward the formation of endohedral boron cages, RSC Adv., 9, 2870 (2019) https://pubs.rsc.org/en/content/articlehtml/2019/ra/c8ra09143a

3396 Ikbal Marghad, Fatima Bencheikh, Chao Wang, et al., Control of the dual emission from a thermally activated delayed fluorescence emitter containing phenothiazine units in organic light-emitting diodes, RSC Adv. (2019) https://pubs.rsc.org/en/Content/ArticleLanding/2019/RA/C8RA10393C

3397 Yumiao Luo, Siqi Chen, Jianle Zhou, et al., Luteolin cocrystals: Characterization, evaluation of solubility, oral bioavailability and theoretical calculation, J. Drug Deliv. Sci. Tec., 50, 248 (2019) https://www.sciencedirect.com/science/article/pii/S1773224718310839

3398 Yuanchao Li, Jingyan Liu, Dixin Liu, et al., D-A-π-A based organic dyes for efficient DSSCs: A theoretical study on the role of π-spacer, Comput. Mater. Sci., 161, 163 (2019) https://www.sciencedirect.com/science/article/pii/S0927025619300333

3399 David Dan, Cristian Celis-Barros, Frankie D. White, et al., Origin of Selectivity of a Triazinyl Ligand for Americium(III) over Neodymium(III), Chem. Eur. J. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/chem.201806070

3400 Liezel L. Estrella, Sang Hee Lee, Dong Hee Kim, New semi-rigid triphenylamine donor moiety for D-π-A sensitizer: Theoretical and experimental investigations for DSSCs, Dyes Pigments (2019) https://www.sciencedirect.com/science/article/pii/S0143720818326263

3401 Maria Javaid, Quantum nano-electronics in two-dimensional materials, PhD dissertation of RMIT University (2019) https://researchbank.rmit.edu.au/view/rmit:162597

3402 Cemal Parlak, Özgür Alver, Adsorption of ibuprofen on silicon decorated fullerenes and single walled carbon nanotubes: A comparative DFT study, J. Mol. Struct., 1184, 110 (2019) https://www.sciencedirect.com/science/article/pii/S0022286019301474

3403 Yanan Zhu, Xianzhe Zeng, Tianchen Fu, et al., Revealing the mechanism of contrasting charge transport properties for phenyl and thienyl substituent organic semiconductors, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp00112c

3404 Veniero Lenzi, Piet J. Driest, Dirk J. Dijkstra, et al., Investigation on the intermolecular interactions in aliphatic isocyanurate liquids: revealing the importance of dispersion, J. Mol. Liq. (2019) https://www.sciencedirect.com/science/article/pii/S0167732218359555

3405 Xiaoyin Xie, Zhihai Liu, Wei Li, et al., Theoretical study on organic dyes with tunable π-spacers for dye-sensitized solar cells: inspired by the organic polymer photovoltaics, Chem. Phys. Lett. (2019) https://www.sciencedirect.com/science/article/pii/S000926141930082X

3406 Zhi-Wen Zhao, Ying-Chen Duan, Qing-Qing Pan, et al., A Probe into Underlying Factors Affecting Utrafast Charge Transfer at Donor/IDIC Interface of All-Small-Molecule Nonfullerene Organic Solar Cells, J. Photochem. Photobiol. A (2019) https://www.sciencedirect.com/science/article/pii/S1010603018317660

3407 Chenxi Wang, Mingrui Li, Yunming Fang, Upgrading of Pyrolytic Lignin into Hexamethylbenzene with High Purity: Demonstration of “All-to-One” Biochemical Production Strategy in Thermo-Chemical Conversion, Green Chem. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/gc/c8gc03788d

3408 Marco Bortoli, Marco Dalla Tiezza, Cecilia Muraro, et al., Psychiatric Disorders and Oxidative Injury: Antioxidant Effects of Zolpidem Therapy disclosed in silico, Comput. Struct. Biotech. J. (2019) https://www.sciencedirect.com/science/article/pii/S2001037018303325

3409 Avni Berisha, Interactions Between the Aryldiazonium Cations and Graphene Oxide – a DFT Study, ChemRxiv (2019) https://chemrxiv.org/articles/Interactions_Between_the_Aryldiazonium_Cations_and_Graphene_Oxide_a_DFT_Study/7687427/1

3410 Burak Kuzu, Nurettin Menges, Analyzing of some druggable properties of hydrazono-pyridazinones, Bioorg. Med. Chem. Rep., 1, 29 (2018) http://www.acgpubs.org/doc/201902090752455-BMCR-1812-1086.pdf

3411 Gao-Lei Hou, Marat Valiev, Xue-Bin Wang, Sulfuric acid and aromatic carboxylate clusters H2SO4·ArCOO−: Structures, properties, and their relevance to the initial aerosol nucleation, Int. J. Mass Spect., 439, 27 (2019) https://www.sciencedirect.com/science/article/pii/S138738061930017X

3412 F. Montejo-Alvaro, J. Oliva, A. Zarate, et al., Icosahedral transition metal clusters (M13, M = Fe, Ni, and Cu) adsorbed on graphene quantum dots, a DFT study, Physica E (2019) https://www.sciencedirect.com/science/article/pii/S1386947718315662

3413 Ying-Chen Duan, Ying Gao, Yun Geng, et al., Towards Red−Light o-Carborane Derivatives with both Aggregation Induced Emission and Thermally Activated Delayed Fluorescence Combining Quantum Chemistry Calculation with Molecular Dynamics Simulation, J. Mater. Chem. C (2019) https://pubs.rsc.org/en/content/articlehtml/2019/tc/c8tc06559d

3414 A Novel Electrochemical Sensor Based on Silsesquioxane/Nickel (II) Phthalocyanine for the Determination of Sulfanilamide in Clinical and Drug Samples, Electroanalysis (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/elan.201800832

3415 Lulu Wang, Shiwei Yin, State-specific electrostatic potential descriptors for estimating solvatochromic effects, J. Mol. Model., 25, 60 (2019) https://link.springer.com/article/10.1007/s00894-019-3948-0

3416 Noemí Andrade-López, Simplicio González-Montiel, Ángel Ramos-Espinosa, et al., Experimental and theoretical studies of Palladium(II) and Platinum(II) complexes derived from di-(2-pyridyl)methyl-N,N’-dibenzyldithiocarbamate, Polyhedron (2019) https://www.sciencedirect.com/science/article/pii/S0277538719300816

3417 Ahmet Tokatlı, Fatmagül Tunç, Fatih Ucun, Effect of external electric field on C–X ··· π halogen bonds, J. Mol. Model., 25, 57 (2019) https://link.springer.com/article/10.1007/s00894-019-3938-2

3418 Mohammad Khavani, Mohammad Izadyar, Mohammad Reza Housaindokht, A combined MD/QM study on the sensing mechanism of Pb2+ by glutathione functionalized gold nanoparticles, J. Mol. Liq., 280, 120 (2019) https://www.sciencedirect.com/science/article/pii/S0167732218364328

3419 Jie Shen, Hongzhen Bai, Xinbo Zhou, et al., Spontaneous single-crystal to single-crystal transition with self-healing cracks involving solvent exchange, CrystEngComm (2019) https://pubs.rsc.org/en/content/articlelanding/2019/ce/c8ce02110d

3420 Chiara Deriu, Irene Conticello, Alexander Moiseevich Mebel, Bruce McCord, Micro solid phase extraction surface-enhanced Raman spectroscopy (µ-SPE/SERS) screening test for the detection of the synthetic cannabinoid JWH-018 in oral fluid, Anal. Chem. (2019) https://pubs.acs.org.ccindex.cn/doi/abs/10.1021/acs.analchem.9b00335

3421 Mauro Fianchini, Feliu Maseras, DFT characterization of the mechanism for Staudinger/Aza-Wittig tandem organocatalysis, Tetrahedron (2019) https://www.sciencedirect.com/science/article/pii/S0040402019301681

3422 Na Hou, Wei-Ming Sun, Fang-Yue Du, Hai-Shun Wu, Effect of (Super)alkali Doping on the Electronic and Second-order Nonlinear Optical Properties of Graphitic C3N4, Optik (2019) https://www.sciencedirect.com/science/article/pii/S0030402619301445

3423 Manoswita Homray, Satadal Paul, Anirban Misra, Manifestation of exo-cyclic aromaticity in triangular heterocyclic B2F2X systems (X = O, S, Se, NH), Bull. Mater. Sci., 42, 46 (2019) https://link.springer.com/article/10.1007/s12034-018-1718-8

3424 Yongxing Tang, Chunlin He, Gregory H. Imler, et al., Aminonitro Groups Surrounding a Fused Pyrazolo-triazine Ring: A Superior Thermally Stable and Insensitive Energetic Material, ACS Appl. Energy Mater. (2019) https://pubs.acs.org/doi/abs/10.1021/acsaem.9b00049

3425 Yanrong Jiang, Zhubin Hu, Bin Zhou, et al., Accurate Prediction for Dynamic Hybrid Local and Charge Transfer Excited States From Optimally-Tuned Range-Separated Density Functionals, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b00027

3426 Maria G. Khrenova, Alexander V. Nemukhin, Vladimir G. Tsirelson, Origin of the π-stacking induced shifts in absorption spectral bands of the green fluorescent protein chromophore, Chem. Phys. (2019) https://www.sciencedirect.com/science/article/pii/S0301010418311959

3427 Yan-Zhen Zheng, Geng Deng, Rui Guo, et al., A DFT-based study of the hydrogen-bonding interactions between myricetin and ethanol/water, J. Mol. Model., 25, 67 (2019) https://link.springer.com/article/10.1007/s00894-019-3940-8

3428 Yanying Zhao, Fan Yu, Caixia Wang, Zhaoman Zhou, Simultaneous Formation of cis- and trans-CH3OCu(OH) Intermediates in Methane Activation by Cu in Solid Ar, Inorg. Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.8b03322

3429 Mehdi Bagherizadeh, Masoud Arabieh, Neda Gilani, Hydrogen sulfide interaction with pristine, defected and M-decorated black phosphorous (M= B, Co, V, Ti, Ni & Cu): A DFT study, Physica E (2019) https://www.sciencedirect.com/science/article/pii/S1386947718316783

3430 Jianzhong Fan, Yuchen Zhang, Kai Zhang, et al., Strategy to modulate the singlet-triplet energy gap for spiro-based thermally activated delayed fluorescence molecules, J. Lumin. (2019) https://www.sciencedirect.com/science/article/pii/S0022231318320246

3431 Esteban G. Vega-Hissi, Matias F. Andrada, Mario G. Díaz, Juan C. Garro Martinez, Computational study of the hydrogen peroxide scavenging mechanism of allyl methyl disulfide, an antioxidant compound from garlic, Mol. Divers. (2019) https://link.springer.com/article/10.1007/s11030-019-09927-6

3432 Avat (Arman) Taherpour, Narges Zolfaghar, Morteza Jamshidi, et al., Structural distortions of fullerene C60n (n = 0 to −6) by first principle density functional theory, J. Mol. Struct. (2019) https://www.sciencedirect.com/science/article/pii/S0022286019301589

3433 Christian A. Celaya, Jesús Muñiz, Luis Enrique Sansoresa, Structure, stability, and electronic structure properties of quasi-fullerenes Cn-q (n = 42, 48 and 60) doped with transition metal atoms (M = Sc, Ti, V and Cr): A Density Functional Theory study, Comput. Theor. Chem., 1152, 7 (2019) https://www.sciencedirect.com/science/article/pii/S2210271X18306686

3434 Tao Lu, Junhua Chen, Jiaqi Zhang, Conformational landscape of the weakly bound difluoromethane–1,1-difluoroethane dimer explored by rotational spectroscopy and quantum chemical calculations, J. Mol. Spectrosc., 357, 32 (2019) https://www.sciencedirect.com/science/article/pii/S0022285218303783

3435 Jing-Lin Chen, Xue-Hua Zeng, Paramaguru Ganesan, et al., Heterobimetallic copper(I) complexes bearing both 1,1′-bis(diphenylphosphino)ferrocene and functionalized 3-(2′-pyridyl)-1,2,4-triazole, New J. Chem. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/nj/c8nj05924a

3436 Pavel Michal, Radek Čelechovský, Michal Dudka, et al., Vibrational Optical Activity of Inter-Molecular, Overtone and Combination Bands: 2-Chloropropionitrile and α-Pinene, J. Phys. Chem. B (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.9b00403

3437 Xiaoyu Mu, Junying Wang, Yonghui Li, et al., Redox Trimetallic Nanozyme with Neutral Environment Preference for Brain Injury, ACS Nano (2019) https://pubs.acs.org/doi/abs/10.1021/acsnano.8b08045

3438 Pabitra Narayan Samanta, Kalyan Kumar Das, Deciphering the Impact of Surface Defects and Functionalization on the Binding Strength and Electronic Properties of Graphene-Polypyrrole Nanocomposites: A First-Principles Approach, J. Phys. Chem. C (2019) https://pubs.acs.org.ccindex.cn/doi/abs/10.1021/acs.jpcc.8b11173

3439 г. Н. И. Белая, А. В. Белый, О. М. Заречная, et al., СТРУКТУРА ПЕРЕХОДНОГО СОСТОЯНИЯ И МЕХАНИЗМ РЕАКЦИИ ГИДРОКСИБЕНЗОЛОВ С N-ЦЕНТРИРОВАННЫМ РАДИКАЛОМ В НЕИОНИЗИРУЮЩИХ СРЕДАХ, ЖУРНАЛ ОБЩЕЙ ХИМИИ, 88, 1057 (2018) http://sciencejournals.ru/contents/obkhim/2018/obkhim7_18v88cont.pdf

3440 Mariusz Michalczyk, Wiktor Zierkiewicz, Rafał Wysokiński, Steve Scheiner, Hexacoordinated Tetrel‐Bonded Complexes between TF₄ (T = Si, Ge, Sn, Pb) and NCH. Competition between σ and π‐Holes, ChemPhysChem (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.201900072

3441 Jun Wang, Baswanth Oruganti, Bo Durbeej, An Easy Route to Aromatic Excited States in Molecular Motors that Improves Photochemical Efficiency, ChemPhotoChem (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/cptc.201800268

3442 Anqi Lv, Wenpeng Ye, Xueyan Jiang, et al., Room-Temperature Phosphorescence from Metal-Free Organic Materials in Solution: Origin and Molecular Design, J. Phys. Chem. Lett., 10, 1037 (2019) https://pubs.acs.org.ccindex.cn/doi/abs/10.1021/acs.jpclett.9b00221

3443 Hossein Roohi, Parvaneh Alizadeh, Fine-tuned dual fluorescence behavior of N-substituted aniline-imidazopyridine based switches: Mechanistic understanding, substituent and solvent effects, Spectrochim. Acta A (2019) https://www.sciencedirect.com/science/article/pii/S1386142519301982

3444 Isabel del Carmen Sáenz-Tavera, Victor M. Rosas-Garcia, Ab initio calculations and Reduced Density Gradient analyses of the structure and energetics of hydrated calcium fluoride and calcium carbonate, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/cp/c8cp06353b

3445 Shuobing Fan, Rufan Wang, Chen Li, et al., Insight into Structural Characteristics of Protein-Substrate Interaction in Pimaricin Thioesterase, Int. J. Mol. Sci., 20, 877 (2019) https://www.mdpi.com/1422-0067/20/4/877

3446 Junjie Wang, Jinfeng Chen, Xiaowen Tang, et al., Catalytic Mechanism for 2,3-Dihydroxybiphenyl Ring-Cleavage by Non-Heme Extradiol Dioxygenases Bphc: Insights from QM/MM Analysis, J. Phys. Chem. B (2019) https://pubs.acs.org.ccindex.cn/doi/abs/10.1021/acs.jpcb.8b11008

3447 Seyed Amir Zarei, A mononuclear cobalt(II) salophen-type complex: Synthesis, theoretical and experimental electronic absorption and infrared spectra, crystal structure, and predicting of second- and third-order nonlinear optical properties, Spectrochim. Acta A (2019) https://www.sciencedirect.com/science/article/pii/S1386142519302069

3448 Meigang Duan, Peng Li, Huifeng Zhao, et al., Organic Compounds of Actinyls: Systematic Computational Assessment of Structural and Topological Properties in [AnO2(C2O4)n](2n−2)– (An = U, Np, Pu, Am; n = 1–3) Complexes, Inorg. Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.8b03538

3449 Joanatan M. Bautista-Renedoa, Horacio Reyes-Pérezc, Erick Cuevas-Yáñez, et al., Hydrogen bonding capabilities of group 14 homologues of HCN and HNC, RSC Adv., 9, 5937 (2019) https://pubs.rsc.org/en/content/articlehtml/2019/ra/c9ra00856j

3450 Dhrubajyoti Majumdar, Dhiraj Das, S.S. Sreejith, et al., Dicyanamide-interlaced assembly of Zn(II)-Schiff-base complexes derived from salicylaldimino type compartmental ligands: syntheses, crystal structures, FMO, ESP,TD-DFT, fluorescence lifetime, in vitro antibacterial and anti-biofilm properties, Inorg. Chim. Acta (2019) https://www.sciencedirect.com/science/article/pii/S0020169318319042

3451 Dandan Wang, Yongli Shen, Yanli Chen, et al., Microwave-assistant preparation of N/S co-doped hierarchical porous carbons for hydrogen adsorption, Chem. Eng. J. (2019) https://www.sciencedirect.com/science/article/pii/S1385894719303894

3452 Si Yu Jin, Bole Chen, Xiaoyu Kuang, et al., Structural and Electronic Properties of Medium-Sized Aluminum-Doped Boron Clusters AlBn and Their Anions, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b00291

3453 Abdelilah Benallou, Hocine Garmes, Habib El Alaoui El Abdallaoui, Unraveling the Polarization Effect of Sulfur Atom on the Mechanism and Selectivity in the 32CA Involving C–S and C–O Interactions: A Rationalization Study Using Bonding Evolution Theory, Chem. Africa (2019) https://link.springer.com/article/10.1007/s42250-019-00051-4

3454 Zhi-Wen Zhao, Qing-Qing Pan, Ying-Chen Duan, et al., Terminal Modulation in Search of a Balance between Hole Transport and Electron Transfer at the Interface for BODIPY-Based Organic Solar Cells, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b12476

3455 Sheng-Li Wu, Zong-Jun Li, Xiang Gao, Dithiolation of [70]Fullerene with Aliphatic Primary Thiols in the Presence of n-Butylamine via Aerobic Oxidation Reaction, J. Org. Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.joc.8b02462

3456 Azra Bagherzade, Firouzeh Nemati, Ali Elhampour, Hossein Taherpour Nahzoumi, Experimental and quantum chemical study on nano-Copper immobilized on magnetic graphitic carbon nitride core shell particles; A reusable heterogeneous catalyst toward reduction of nitro arenes, J. Mol. Struct. (2019) https://www.sciencedirect.com/science/article/pii/S0022286019301966

3457 Nicolás Otero, Panagiotis Karamanis, Marcos Mandado, A new method to analyze and understand molecular linear and nonlinear optical responses via Field-Induced Functions. A straightforward alternative to Sum-Over-States (SOS) analysis, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c8cp07362g

3458 Saied M. Soliman, Ayman El-Faham, Synthesis, molecular structure and DFT studies of two heteroleptic nickel(II) s-triazine pincer type complexes, J. Mol. Struct. (2019) https://www.sciencedirect.com/science/article/pii/S002228601930225X

3459 Lan-Ting Shi, Zhao-Qi Wang, Cui-E Hu, et al., Possible lower energy isomer of carbon clusters Cn (n=11, 12) via particle swarm optimization algorithm: ab initio investigation, Chem. Phys. Lett. (2019) https://www.sciencedirect.com/science/article/pii/S0009261419301447

3460 Alexander Punter, Paola Nava, Yannick Carissan, Atomic pseudopotentials for reproducing π‐orbital electron behavior in sp2 carbon atoms, Int. J. Quantum Chem. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25914

3461 Qi Luo, Yuxiang Bu, Intriguing electric field effect on magnetic spin couplings in dielectron clathrate hydrates, Int. J. Quantum Chem. (2019) https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.25916

3462 Chencheng Fan, Michael Springborg, Yaqing Feng, Application of an inverse-design method to optimizing porphyrins in dye-sensitized solar cells, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c8cp07722c

3463 Elena S. Osipova, Ekaterina S. Gulyaeva, Oleg A. Filippov, et al., Effect of Ligands on the Lewis Acidity of the Metal and the Binding of N‐Bases to Iridium Pincer Complexes, Eur. J. Inorg. Chem. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/ejic.201801341

3464 Ning-Ning Zhang, Ming-Sheng Wang, Guo-Cong Guo, Photoresponsive sulfone-based molecules: photoinduced electron transfer and heat/air-stable radicals in the solid state, New J. Chem. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/nj/c9nj00140a

3465 Chao Qin, Bing Yang, Wei Zhang, et al., Organochlorinated pesticides expedite the enzymatic degradation of DNA, Comm. Biol., 2, 81 (2019) https://www.nature.com/articles/s42003-019-0326-5

3466 Zongcheng Miao, Faan Li, Yi Luan, THEORETICAL STUDIES ON TRIACETONETRIPEROXIDE (TATP) DERIVATIVES TO IMPROVE THEIR PERFORMANCE, Quím. Nova, 42, 22 (2019) http://www.scielo.br/scielo.php?pid=S0100-40422019000100022&script=sci_arttext

3467 Ling Chen, Qian Yang, Kun Hu, et al., Isoforrethins A–D, four ent-abietane diterpenoids from Isodon forrestii var. forrestii, Fitoterapia, 134, 158 (2019) https://www.sciencedirect.com/science/article/pii/S0367326X19301960

3468 Morteza Vatanparast, Zahra Shariatinia, Hexagonal boron nitride nanosheet as novel drug delivery system for anticancer drugs: Insights from DFT calculations and molecular dynamics simulations, J. Mol. Graph. Model. (2019) https://www.sciencedirect.com/science/article/pii/S1093326318308258

3469 Zhichang Zhao, Peng Li, Qiangwen Fan, Hong Yan, Studies on predicting reactive sites of 3,9-diazatetraasteranes by conceptual density functional theory and experiment, Struct. Chem. (2019) https://link.springer.com/article/10.1007/s11224-019-01299-9

3470 Alexander G. Tskhovrebov, Alexander S. Novikov, Olga V. Odintsova, et al., Supramolecular polymers derived from the PtII and PdII schiff base complexes via C(sp2)–H … Hal hydrogen bonding: Combined experimental and theoretical study, J. Organomet. Chem. (2019) https://www.sciencedirect.com/science/article/pii/S0022328X18310246

3471 Sonia Trabelsi, Noureddine Issaoui, Silvia A. Brandán, et al., Synthesis and physic-chemical properties of a novel chromate compound with potential biological applications, bis(2-phenylethylammonium) chromate(VI), J. Mol. Struct. (2019) https://www.sciencedirect.com/science/article/pii/S0022286019302467

3472 Saeedreza Emamian, Mousa Soleymani, Samira Sadat Moosavi, Copper(I)-catalyzed asymmetric aza Diels–Alder reactions of azoalkenes toward fulvenes: a molecular electron density theory study, New J. Chem. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/nj/c9nj00269c

3473 Jayaraman Jayabharathi, Venugopal Thanikachalam, Ganapathy Abirama Sundari, Efficient electroluminescent hybridized local and charge-transfer host materials with small singlet–triplet splitting to enhance exciton utilization efficiency: excited state transition configuration, RSC Adv., 9, 6658 (2019) https://pubs.rsc.org/en/content/articlehtml/2019/ra/c9ra00135b

3474 P. Kumar, B. Gruza, S. A. Bojarowski, P. M. Dominiak, Extension of the transferable aspherical pseudoatom data bank for the comparison of molecular electrostatic potentials in structure–activity studies, Acta Cryst., A75, 398 (2019) https://scripts.iucr.org/cgi-bin/paper%3Fae5060

3475 Jayaraman Jayabharathi, Pavadai Nethaji, Venugopal Thanikachalam, Ramaiyan Ramya, Derivatives of Cyanonaphthyl-Substituted Phenanthroimidazole as Blue Emitters for Nondoped Organic Light-Emitting Diodes, ACS Omega, 4, 4553 (2019) https://pubs.acs.org/doi/full/10.1021/acsomega.8b03617

3476 Adebayo A. Adeniyi, Jeanet Conradie, Computational insight into the contribution of para-substituents on the reduction potential, proton affinity, and electronic properties of nitrobenzene compounds, J. Mol. Model., 25, 78 (2019) https://link.springer.com/article/10.1007/s00894-019-3946-2

3477 Zhigang Lei, Hui Gao, Gangqiang Yu, Yifan Jiang, Capturing volatile ester compounds from gas mixture with ionic liquids, J. Mol. Liq., 281, 517 (2019) https://www.sciencedirect.com/science/article/pii/S0167732218357647

3478 Lingling Lv, Kun Yuan, Yuancheng Zhu, Investigation of Conversion and Decay Processes in Thermally Activated Delayed Fluorescence Copper(I) Molecular Crystal: Theoretical Estimations from an ONIOM Approach Combined with the Tuned Range-Separated Density Functional Theory, J. Phys. Chem. A (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b00321

3479 Yang Yang, Qian Zhang, Zong-Jie Guan, et al., Enantioselective Synthesis of Homochiral Au13 Nanoclusters and Their Chiroptical Activities, Inorg. Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.8b03171

3480 Markus Kubin, Meiyuan Guo, Thomas Kroll, et al., Probing the oxidation state of transition metal complexes: a case study on how charge and spin densities determine Mn L-edge X-ray absorption energies, Chem. Sci., 9, 6813 (2018) https://pubs.rsc.org/en/Content/ArticleLanding/2018/SC/C8SC00550H

3481 Aleksey A. Kocherzhenko, Sapana V Shedge, Xochitl A Sosa Vazquez, et al., Unraveling Excitonic Effects for the First Hyperpolarizabilities of Chromophore Aggregates, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b12445

3482 Caleb J. Tatebe, John J. Kiernicki, Robert F. Higgins, Investigation of the Electronic Structure of Aryl-Bridged Dinuclear U(III) and U(IV) Compounds, Organometallics (2019) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.8b00794

3483 Andre Nicolai Nicolai Petelski, Silvana Carina Pamies, Agustín Gabriel Sejas, et al., Impact of Confinement in Multimolecular Inclusion Compounds of Melamine and Cyanuric Acid, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c8cp07705c

3484 Xiang-He Kong, Kong-Qiu Hu, Qun-Yan Wu, et al., In situ nitroso formation induced structural diversity of uranyl coordination polymers, Inorg. Chem. Front. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/qi/c8qi01394b

3485 Ebrahim Nemati-Kande, Mahdi Abbasi, Mohsen Doust Mohammadi, Feasibility of Pristine and Decorated AlN and SiC Nanotubes in Sensing of Noble Gases: A DFT study, ChemistrySelect (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/slct.201803934

3486 Shuang Gao, Daniel A Obenchain, Juncheng Lei, et al., Tetrel Bond and Conformational Equilibria in the Formamide – CO2 Complex: A Rotational Study, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp00055k

3487 Aggregation behavior and non‐covalent functionalization of borofullerenes B28, B38, and B40: A density functional theory investigation, Int. J. Quantum Chem. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25921

3488 Sem Raj Tamang, Andreas J. Achazi, Haley S. Rust, et al., Suzuki coupling catalyzed by chloro({2-[mesityl(quinolin-8-yl-κN)boryl]-3,5-dimethylphenyl}methyl-κC)palladium(II), Tetrahedron (2019) https://www.sciencedirect.com/science/article/pii/S0040402019302601

3489 Changyan Zhu, Xingxing Zhang, Min Zhang, et al., Insight into spin–orbital interaction using MCSCF method: A special analysis of the 1Σg+ electronic state in C2 and the linear polyacetylenic C4 and C6, J. Comput. Chem. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.25814

3490 Abdelilah Benallou, Solvent effect on Hetero-Diels-Alder reaction of isoselenazole with symmetrical acetylenic dienophiles: A MEDT study, Comput. Theor. Chem., 1154, 17 (2019) https://www.sciencedirect.com/science/article/pii/S2210271X19300659

3491 Xiang Li, Hong-Qiang Wang, Jin-Ting Ye, et al., Second-order NLO properties of bis-cyclometalated iridium(Ⅲ) complexes: Substituent effect and redox switch, J. Mol. Graph. Model. (2019) https://www.sciencedirect.com/science/article/pii/S1093326319300610

3492 Zhong Liu, Yongquan Zhou, Min Guo, et al., Experimental and theoretical investigations of Cs+ adsorption on crown ethers modified magnetic adsorbent, J. Hazard. Mater. (2019) https://www.sciencedirect.com/science/article/pii/S0304389419302778

3493 F. Montejo-Alvaro, J. Oliva, M. Herrera-Trejo, H. M. Hdz-García, A. I. Mtz-Enriquez, DFT study of small gas molecules adsorbed on undoped and N-, Si-, B-, and Al-doped graphene quantum dots, Theor. Chem. Acc., 138, 37 (2019) https://link.springer.com/article/10.1007/s00214-019-2428-z

3494 Xiaojiang Liang, Yanren Fei, Qinglong Xie, et al., Sulfuryl Fluoride Absorption from Fumigation Exhaust Gas by Biobased Solvents: Thermodynamic and Quantum Chemical Analysis, Ind. Eng. Chem. Res. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.8b06112

3495 Kimberly C. Mullane, Peter Hrobárik, Thibault Cheisson, et al., 13C NMR Shifts as an Indicator of U–C Bond Covalency in Uranium(VI) Acetylide Complexes: An Experimental and Computational Study, Inorg. Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.8b03175

3496 Sourav Kar, Subhash Bairagi, Koushik Saha, et al., Chalcogen stabilized trimetallic clusters: synthesis, structures, and bonding of [(Cp*M)3(E)6+m(BH)n] (M = Nb or Ta; E = S or Se; m = 0 or 1 or 2; n = 0 or 1), Dalton Trans. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/dt/c8dt05061a

3497 Junyu Xu, Ziheng Cui, Kaili Nie, et al., A Quantum Mechanism Study of the C-C Bond Cleavage to Predict the Bio-Catalytic Polyethylene Degradation, Front. Microbiol. (2019) https://www.frontiersin.org/articles/10.3389/fmicb.2019.00489/full

3498 Ya Li, Chang Wang, Shujuan Ma, et al., Fabrication of Hydrazone-Linked Covalent Organic Frameworks Using Alkyl-amine as Building Block for High Adsorption Capacity of Metal Ions, ACS Appl. Mater. Interfaces (2019) https://pubs.acs.org.ccindex.cn/doi/abs/10.1021/acsami.8b18502

3499 Guangyao Zhou, A Quantum Chemistry Study of the Chemical Bond (4), J. Adv. Phys. Chem., 8, 1 (2019) https://doi.org/10.12677/japc.2019.81001

3500 Sergey V.Bondarchuk, Impact sensitivity of aryl diazonium chlorides: Limitations of molecular and solid-state approach, J. Mol. Graph. Model., 89, 114 (2019) https://www.sciencedirect.com/science/article/pii/S1093326318309707

3501 Xiang Chen, Xu-Ming Zhuang, Zhong-Yi Wang, et al., A multifunctional bipolar host material based on phenanthroimidazole for efficient green and red PhOLEDs with low turn-on voltage, Org. Elect., 69, 85 (2019) https://www.sciencedirect.com/science/article/pii/S1566119919301144

3502 Walid Taouali, Mark E. Casida, Sami Znaidia, Kamel Alimi, Rational design of (D-A) copolymers towards high efficiency organic solar cells: DFT and TD-DFT study, J. Mol. Graph. Model. (2019) https://www.sciencedirect.com/science/article/pii/S1093326318307289

3503 Xijiao Mu, Jian Chai, Jingang Wang et al., Physical mechanism on edge-dependent electrons transfer in graphene in mid infrared region, Spectrochim. Acta A, 216, 136 (2019) https://www.sciencedirect.com/science/article/pii/S1386142519302616

3504 Jin-Feng Li, Ru-Fang Zhao, Fu-Qiang Zhou, et al., Exploring the necessity of an acidic additive for Pd(II)-catalyzed exclusive C4-fluoroalkylation of 3-acetylindole: a detailed DFT study on the mechanism and regioselectivity, Org. Chem. Front. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/qo/c8qo01338a

3505 Maedeh Kamel, Heidar Raissi, Ali Morsali, Kamal Mohammadifard, Density functional theory study towards investigating the adsorption properties of the γ-Fe2O3 nanoparticles as a nanocarrier for delivery of Flutamide anticancer drug, Adsorption (2019) https://link.springer.com/article/10.1007/s10450-019-00056-y

3506 Mikk Kaasik, Andrus Metsala, Sandra Kaabel, et al., Halo-1,2,3-triazolium salts as halogen bond donors for the activation of imines in dihydropyridinone synthesis, J. Org. Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.joc.9b00248

3507 Huiying Wang, Zhaobin Shen, Jinting Ye, et al., DFT Studies on Second-order Nonlinear Optical Response of Ir(C^N)2(pic) Complexes, Chem. Res. Chin. Univ. (2019) https://link.springer.com/article/10.1007/s40242-019-8318-z

3508 Evgeniy O. Pentsak, Dmitry B. Eremin, Evgeniy G. Gordeev, et al., Phantom Reactivity in Organic and Catalytic Reactions as a Consequence of Microscale Destruction and Contamination-Trapping Effects of Magnetic Stir Bars, ACS Catal., 9, 3070 (2019) https://pubs.acs.org/doi/abs/10.1021/acscatal.9b00294

3509 Pradeep R. Varadwaj, Arpita Varadwaj, Helder M. Marques, Halogen Bonding: A Halogen-Centered Noncovalent Interaction Yet to Be Understood, Inorganics, 7, 40 (2019) https://www.mdpi.com/2304-6740/7/3/40

3510 Ping Chen, Mingyan Gu, Jialun Wang, et al., Reaction pathways for the reduction of NO by nitrogen containing char, J. Fuel. Chem. Tech. (2019) http://manu60.magtech.com.cn/rlhxxb/CN/abstract/abstract29355.shtml

3511 Rameswar Bhattacharjee, Tirthick Majumder, Ayan Datta, Analysis of Pseudo Jahn–Teller Distortion Based on Natural Bond Orbital Theory: Case Study for Silicene, J. Comput. Chem. (2019) https://onlinelibrary.wiley.com/doi/10.1002/jcc.25815

3512 A. Jabri, D. Fontanari, A. Roucou1, et al., Conformational landscape and inertial defect of methoxyphenol isomers studied by mm-wave spectroscopy and quantum chemistry calculations, J. Chem. Phys., 150, 104303 (2019) https://aip.scitation.org/doi/abs/10.1063/1.5089426

3513 Ricardo Pino-Rios, Gloria Cárdenas-Jirón, Lina Ruiz, William Tiznado, Interpreting Aromaticity and Antiaromaticity through Bifurcation Analysis of the Induced Magnetic Field, ChemistryOpen (2019) https://onlinelibrary.wiley.com/doi/10.1002/open.201800238

3514 Xiu Yin, Jian-Zhong Fan, Jie Liu, et al., Theoretical study on the light-emitting mechanism of circularly polarized luminescence molecules with both thermally activated delayed fluorescence and aggregation-induced emission, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp00402e

3515 Junyi Gong, Jinliang Han, Qian Liu, et al., An ideal platform of light-emitting materials from phenothiazine: facile preparation, tunable red/NIR fluorescence, bent geometry-promoted AIE behaviour and selective lipid-droplet (LD) tracking ability, J. Mater. Chem. C (2019) https://pubs.rsc.org/en/content/articlehtml/2019/tc/c9tc00143c

3516 Mengwei Li, Yi Han, Zidan Zhang, et al., The effect of substituent number on mechanochromic luminescence of β-diketones and the corresponding boron complexes, Dyes Pigments, 166, 159 (2019) https://www.sciencedirect.com/science/article/pii/S0143720818328225

3517 Junming Wang, Zengjin Liu, Jing Li, et al., exo/endo Selectivity Control in Diels–Alder Reactions of Geminal Bis(silyl) Dienes: Theoretical and Experimental Studies, J. Org. Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.joc.8b03090

3518 Naohiko Akasaka, Shintaro Ishida, Takeaki Iwamoto, Transformative Si8R8 Siliconoids, Inorganics, 6, 107 (2018) https://www.mdpi.com/2304-6740/6/4/107

3519 Lei Xu, Ning Pu, Youzhen Li, et al., Selective Separation and Complexation of Trivalent Actinide and Lanthanide by a Tetradentate Soft–Hard Donor Ligand: Solvent Extraction, Spectroscopy, and DFT Calculations, Inorg. Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.8b03592

3520 Xueli Mu, Zhe Han, Chengbu Liu, Dongju Zhang, Mechanistic Insight into Formaldehyde-Blocked Lignin Condensation: a DFT Study, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b00247

3521 Jules Tshishimbi Muya, Biswa Ranjan Meher, Subash Chandra Sahoo, Hoeil Chung, A theoretical insight into the role of counter anions and their interactions in nitropentaamminecobalt(III) toward linkage isomerism‐induced photochemical motion, Int. J. Quantum Chem. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25929

3522 Xiaoyin Xie, Zhihai Liu, Fu-Quan Bai, Hong-Xing Zhang, Study on the spectral complementary composite dye molecules designed for high performance dye-sensitized solar cells: A theoretical investigation, Comput. Theor. Chem., 1154, 44 (2019) https://www.sciencedirect.com/science/article/pii/S2210271X19300799

3523 Edward Khamitov, Elena Kuzmina, Vladimir Kolosnitsyn, On Sulfur Reduction Mechanism in Li-S Cells. Formation of Li2S8, ECS Meeting Abstract (2019) http://ma.ecsdl.org/content/MA2019-01/40/1950.short

3524 Andrey Yasko, Edward Khamitov, Elena Kuzmina, Vladimir Kolosnitsyn, Evaluation of Changes in Bond Parameters in Sulfolane Under the Influence of Electron-Withdrawing Substituents, ECS Meeting Abstract (2019) http://ma.ecsdl.org/content/MA2019-01/40/1951.short

3525 Xueli Jia, Yonggang Yang, Yuanyuan He, et al., Theoretical study on the sensing mechanism of a fluorescence chemosensor for the cyanide anion, Spectrochim. Acta A, 216, 258 (2019) https://www.sciencedirect.com/science/article/pii/S1386142519302720

3526 Wei Li, Jia-ye Jin, Hui Qu, et al., Infrared photodissociation spectroscopic and theoretical study of the HC2nO+ (n=3−6) cations, Chin. J. Chem. Phys., 32, 77 (2019) https://cps.scitation.org/doi/abs/10.1063/1674-0068/cjcp1811254

3527 Chan Gao, Xiangdong Li, Yanyang Qu, et al., Pressure-Dependent Luminescence and Absorption in 3,3′-Diamino-4,4′-Azoxyfurazan: Secondary Bonding Interaction in Molecular Crystal, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b01484

3528 Yi-Ming Wen, Zhao-Qi Wang, Cui-E Hu, et al., Possible low-energy isomers of OHn(H2O)4 (n = 0, ±1) clusters via the particle swarm optimization algorithm: An ab initio study, Comput. Theor. Chem. (2019) https://www.sciencedirect.com/science/article/pii/S2210271X19300787

3529 Mikhail V.Il'in, Dmitrii S.Bolotin, Alexander S.Novikov, et al., Platinum(II)-mediated Aminonitrone–Isocyanide Interplay: A New Route to Acyclic Diaminocarbene Complexes, Inorg. Chim. Acta (2019) https://www.sciencedirect.com/science/article/pii/S0020169319301458

3530 Yaru Dang, Na Zhang, Zheng Sun, et al., New insights into the dihydrogen bonds (MHδ−···Hδ+X) in CpM(PMe3)(L)2H···HX (M=Cr, Mo, W; L=PMe3, CO; X=F, OH, NH2), Struct. Chem. (2019) https://link.springer.com/article/10.1007/s11224-019-01313-0

3531 Ting Shen, Dandan Chen, Lu Lin, Jun Zhu, Dual Aromaticity in Both the T0 and S1 States: Osmapyridinium with Phosphonium Substituents, J. Am. Chem. Soc. (2019) https://pubs.acs.org/doi/abs/10.1021/jacs.8b11564

3532 Maksym Fizer, Oksana Fizer, Vasyl Sidey, et al., Experimental and theoretical study on cetylpyridinium dipicrylamide – A promising ion-exchanger for cetylpyridinium selective electrodes, J. Mol. Struct. (2019) https://www.sciencedirect.com/science/article/pii/S0022286019303448

3533 Sergey Yu. Ketkov, Sheng Yuan Tzeng, Elena A. Rychagova, et al., Rydberg state mediated multiphoton ionization of (η7-C7H7)(η5-C5H5)Cr: DFT-supported experimental insights into the molecular and electronic structures of excited sandwich complexes, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp00888h

3534 Wanlin Cai, Huize Zhang, Xi Yan, et al., What Accounts for the Color Purity of Tetradentate Pt Complexes ? A Computational Analysis, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp00819e

3535 Faizan Ullah, Naveen Kosar, Khurshid Ayub, et al., Theoretical study on a boron phosphide nanocage doped with superalkalis: novel electrides having significant nonlinear optical response, New J. Chem. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/nj/c9nj00225a

3536 Yao Nian, Jinli Zhang, Xiaoyan Li, et al., Molecular design of ionic liquids as novel non-metal catalysts for the acetylene hydrochlorination reaction, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp01151j

3537 Chen Guo, Chong Wang, A theoretical study on cage-like clusters (C12eTi6 and C12eTi62+) for dihydrogen storage, Int. J. Hyd. Energy (2019) https://doi.org/10.1016/j.ijhydene.2019.02.212

3538 Xiaohua Wang, Kai Song, Yang Li, et al., Single-Molecule Imaging and Computational Microscopy Approaches Clarify the Mechanism of the Dimerization and Membrane Interactions of Green Fluorescent Protein, Int. J. Mol. Sci., 20, 1410 (2019) https://www.mdpi.com/1422-0067/20/6/1410

3539 Wei-yan Liang, Anita Das, Xue Dong, et al., Structural and electronic properties in MB22- (M=Na, K) clusters: Tubular boron versus quasi-planar boron forms, New J. Chem. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/nj/c9nj00661c

3540 Bingbing Tian, Ji Zheng, Chenxi Zhao, et al., Carbonyl-based polyimide and polyquinoneimide for potassium-ion batteries, J. Mater. Chem. A (2019) https://pubs.rsc.org/en/content/articlelanding/2019/ta/c9ta00647h

3541 E. Yu. Tupikina, M. Sigalov, I. G. Shenderovich, et al., Correlations of NHN hydrogen bond energy with geometry and 1H NMR chemical shift difference of NH protons for aniline complexes, J. Chem. Phys., 150, 114305 (2019) https://aip.scitation.org/doi/abs/10.1063/1.5090180

3542 Qingyuan Deng, Enbao Zhou, Yongwei Huang, et al., Chalcogen−substitution modulated supramolecular chirality and gas sensing properties in perylenediimides, Chem. Comm. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/cc/c9cc01443h

3543 Huifeng Yue, Chen Zhu, Li Shen, et al., Nickel-catalyzed C–N bond activation: activated primary amines as alkylating reagents in reductive cross-coupling, Chem. Sci. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/sc/c9sc00783k

3544 Songyan Feng, Xugeng Guo, Jinglai Zhang, A quantitative description of photoluminescence efficiency of a carbazole-based thermally activated delayed fluorescence emitter, New J. Chem. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/nj/c9nj00101h#!divAbstract

3545 Shixiong Li, Zhengping Zhang, Zhengwen Long, Deliang Chen, Structures, Stabilities, and Spectral Properties of Endohedral Borospherenes M@B400/– (M = H2, HF, and H2O), ACS Omega, 4, 5705 (2019) https://pubs.acs.org/doi/full/10.1021/acsomega.9b00209

3546 Wen-Wen Tao, Kai Wang, Jia-Xiong Chen, et al., Dibenzofuran/dibenzothiophene as the secondary electron-donors for highly efficient blue thermally activated delayed fluorescence emitters, J. Mater. Chem. C (2019) https://pubs.rsc.org/en/content/articlehtml/2019/tc/c9tc00419j

3547 Kangbao Zhong, Chunhui Shan, Lei Zhu, et al., Theoretical Study of the Addition of Cu–carbenes to Acetylenes to Form Chiral Allenes, J. Am. Chem. Soc. (2019) https://pubs.acs.org.ccindex.cn/doi/abs/10.1021/jacs.8b13055

3548 Xin Yang, Jun Zou, Yifei Wang, et al., Role of water in the reaction mechanism and endo/exo selectivity of 1,3‐dipolar cycloadditions elucidated via quantum chemistry and machine learning, Chem. Eur. J. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201900617

3549 Xiaojie Li, Hongli Wu, Zhenzhen Wu, Genping Huang, Mechanism and Origins of Regioselectivity of Copper-Catalyzed Borocyanation of 2-Aryl-Substituted 1,3-Dienes: A Computational Study, J. Org. Chem. (2019) https://pubs.acs.org.ccindex.cn/doi/abs/10.1021/acs.joc.9b00471

3550 Juan Huang, Zhuo Liu, Hui Chen, et al., Formation of Hetero-binuclear Pt(II)-M(II) Complexes Based on (2-(1H-Tetrazol-5-yl)phenyl)diphenylphosphine Oxide for Superior Phosphorescence of Monomers, Inorg. Chem. (2019) https://pubs.acs.org.ccindex.cn/doi/abs/10.1021/acs.inorgchem.8b03326

3551 Gui-Ya Qin, Li Fei Ji, Jian-Xun Fan, et al., Theoretical Investigations into the Electron and Ambipolar Transport Properties of Anthracene-Based Derivatives, J. Phys. Chem. A (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b00846

3552 XUEFENG LU, Tullimilli Y. Gopalakrishna, Yi Han, et al., Bowl-shaped Carbon Nanobelts Showing Size-dependent Properties and Selective Encapsulation of C70, J. Am. Chem. Soc. (2019) https://pubs.acs.org/doi/abs/10.1021/jacs.9b00683

3553 Nikolay V. Tkachenko, Steve Scheiner, Optical Stability of 1,1′-Binaphthyl Derivatives, ACS Omega, 4, 6044 (2019) https://pubs.acs.org/doi/full/10.1021/acsomega.9b00619

3554 Jintu Zhang, Qifeng Bai, Horacio Pérez Sánchez, et al., Investigation of ECD conformational transition mechanism of GLP-1R by molecular dynamics simulations and Markov State Model, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp00080a

3555 Oleg A.Levitskiy, Olga I. Aglamazova, Tatiana V. Magdesieva, Noncovalent interactions within 3D molecular structure of diastereoisomers: A background for stereodependent redox activity, Electrochim. Acta, 306, 568 (2019) https://www.sciencedirect.com/science/article/pii/S0013468619305663

3556 Geon Hyeong Lee, Dong Ho Choi, Young Sik Kim, Highly Charge Transport Thermally Activated Delayed Fluorescence Host Materials Based on Phenyl-Biscarbazolyl Derivatives, J. Nanosci. Nanotech., 19, 4695 (2019) https://www.ingentaconnect.com/contentone/asp/jnn/2019/00000019/00000008/art00046

3557 T.K. Shameera Ahamed, Vijisha K. Rajan, K. Sabira, K. Muraleedharan, DFT and QTAIM based investigation on the structure and antioxidant behavior of lichen substances Atranorin, Evernic acid and Diffractaic acid, Comput. Biol. Chem., 80, 66 (2019) https://www.sciencedirect.com/science/article/pii/S1476927118306273

3558 Marco Bortoluzzi, Lodovico Agostinis, Valerio Bertolasi, Palladium(II) and platinum(II) pyrrolate-quinoline-imine chloro-complexes by metal-assisted condensation reactions, Chem. Pap. (2019) https://link.springer.com/article/10.1007/s11696-019-00753-6

3559 Manoswita Homray, Sukanta Mondal, Anirban Misra, P. K. Chattaraj, Bond stretch isomerism in Be32− driven by the Renner–Teller effect, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp00643e

3560 Yingjie Duan, Jianhua Wang, Suming Jing, et al., Molecule Design and Theoretical Calculation of Performance of Triazine Ring Type High-energy Gas-producing Derivatives, Huozhayao Xuebao, 42, 41 (2019) http://www.xml-data.org/hzyxb/html/20190106.htm

3561 Weixuan Zeng, Shaolong Gong, Cheng Zhong, Chuluo Yang, Prediction of Oscillator Strength and Transition Dipole Moments with Nuclear Ensemble Approach for Thermally Activated Delayed Fluorescence Emitters, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b02376

3562 Zhe Tang, Yi Wang, Ningjiu Zhao, Chapter 8: Theoretical Investigation of Excited-State Intramolecular Proton Transfer Mechanism of Flavonoid Derivatives, Hydrogen-Bonding Research in Photochemistry, Photobiology, and Optoelectronic Materials, pp. 179 (2019) https://www.worldscientific.com/doi/abs/10.1142/9781786346087_0008

3563 He Su, Han Wu, Hui Wang, et al., A Comparative Study of S···π Chalcogen Bonds between SF2 or SFH and C−C Multiple Bonds, J. Mol. Struct. (2019) https://www.sciencedirect.com/science/article/pii/S0022286019303643

3564 Yan Jin, Xiaolong Li, Yang Zheng, et al., Rotational spectrum and structure of 2-chlorothiophene and its complex with argon, Spectrochim. Acta A (2019) https://www.sciencedirect.com/science/article/pii/S138614251930349X

3565 Linfeng Chen, Xike Tian, Dasha Xia, et al., Novel Colorimetric Method for Simultaneous Detection and Identification of Multimetal Ions in Water: Sensitivity, Selectivity, and Recognition Mechanism, ACS Omega, 4, 5915 (2019) https://pubs.acs.org/doi/full/10.1021/acsomega.9b00312

3566 Yoshinori Ato, Akihide Hayashi, Hiroaki Koga, et al., Theoretical study of aerobic oxidation of alcohols over Au38 nanocluster by a two-step-modeling approach, Chem. Phys. Lett. (2019) https://www.sciencedirect.com/science/article/pii/S0009261419302556

3567 S.M. Hosseini, A. Hosseinian, S. Aparicio, An experimental and theoretical study on 2-hydroxyethylammonium acetate ionic liquid, J. Mol. Liq. (2019) https://www.sciencedirect.com/science/article/pii/S0167732218368582

3568 Rui Wei, Xiuting Chen, Yu Gong, Bidentate Sulfur Dioxide Complexes of Scandium, Yttrium, and Lanthanum Difluorides, Inorg. Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.9b00365

3569 Xiao Menghui, Jin Xinghui, Zhou Jianhuaa, Hu Bingcheng, MOLECULE DESIGN AND PROPERTIES OF CYCLIC ENERGETIC MATERIALS BASED ON NITROGUANIDINE AND 1,1-DIAMINO-2,2-DINITROETHENE, Química Nova, 42, 181 (2019) http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422019000200181&lng=en&nrm=iso&tlng=en

3570 Jayaraman Jayabharathi, Pavadai Nethaji, Venugopal Thanikachalam, Ramaiyan Ramya, Interfacial Charge-Transfer in Cu-TiO2-HBDPPIN-Ag Film and AIEE-Active Chemosensor, J. Photochem. Photobiol. Chem. A (2019) https://www.sciencedirect.com/science/article/pii/S1010603018319075

3571 Bing An, Yaping Meng, Zhe Li, et al., A pyrocarbonate intermediate for CO2 activation and selective conversion in bifunctional metal-organic frameworks, J. Catal., 373, 37 (2019) https://www.sciencedirect.com/science/article/pii/S0021951719301101

3572 Yan-Zhen Zheng, Yu Zhou, Geng Deng, et al., Insight into the structure and interaction properties of 1-propylnitrile-3-methylimidazolium bis(trifluoromethylsulfonyl)imide and chloroform mixtures, J. Mol. Liq., 283, 748 (2019) https://www.sciencedirect.com/science/article/pii/S0167732218362822

3573 Rong Zhao, Yan-Jun Li, Yun-Feng Chen, et al., Two new mononuclear zinc(Ⅱ) and cadmium(Ⅱ) coordination polymers based on 4-(3-pyridyl)-2H-1,2,3-triazole: Syntheses, structures, theoretical and fluorescent properties, Polyhedron (2019) https://www.sciencedirect.com/science/article/pii/S0277538719302013

3574 Sheng-Jie Lu, Exploring the structural and electronic properties of double-Fe atom-doped Si20 cluster by quantum chemical calculations, Theor. Chem. Acc. (2019) https://link.springer.com/article/10.1007/s00214-019-2438-x

3575 Timothy M. Swager, Suchol Savagatrup, Vera Schroder, et al., SENSORS INCLUDING REDOX - ACTIVE SELECTOR COMPLEXES, United States Patent Application Publication (2018) https://patentimages.storage.googleapis.com/43/41/e9/2221a79776a6d1/US20190086360A1.pdf

3576 Hou-Chao Xu, Kun Hu, Xiao-Huo Shi, et al., Synergistic Use of NMR Computation and Quantitative Interproton Distance Analysis in Structural Determination of Neokadcoccitane A, a Rearranged Triterpenoid Featuring an Aromatic Ring D from Kadsura coccinea, Org. Chem. Front. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/qo/c9qo00281b

3577 Chenggang Li, Zi Gang Shen, Jie Zhang, et al., A comparative study of CunX (X=Sc, Y; n=1-10) clusters based on structures, electronic and aromatic properties, New J. Chem. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/nj/c9nj00236g

3578 Zhuo Zhe Li, Mei Wen, An Yong Li, Stability and bonding in rare gas inserted interhalogens FRgXFn (X = Br and I, n = 0 and 2), Int. J. Quantum Chem. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.25940

3579 Ming‐Yang Li, Hang Yin, Ming‐Yue Sui, et al., In‐depth probe of researching interfacial charge transfer process for organic solar cells: A promising bisadduct fullerene derivatives acceptor, Int. J. Quantum Chem. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.25938

3580 Miriam Kohagen, Frank Uhlig, Jens Smiatek, On the nature of ion‐stabilized cytosine pairs in DNA i‐motifs: The importance of charge transfer processes, Int. J. Quantum Chem. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.25933

3581 Yan‐Zhi Liu, Ling‐Ling Lv, Hui‐Xue Li, et al., A theoretical insight into several common anion recognitions based on double‐dentate hydrogen bond and anion‐π coexistence, J. Phys. Org. Chem. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.3959

3582 Tianyi Yang, Qing Zeng, Gan Wang, Yidan Miao, Application of Arrow-Pushing in the Disproportionation of Halogen Oxoanions, University Chemistry, 34, 68 (2019) http://www.dxhx.pku.edu.cn/CN/10.3866/PKU.DXHX201807013

3583 Sadeghali Bavafa, Alireza Nowroozi, Ali Ebrahimi, Quantum chemical study of the nature of interactions between the boraphosphinine and alumaphosphinine with some of the mono- and divalent cations: cation–π or cation–lone pair? Struct. Chem. (2019) https://link.springer.com/article/10.1007/s11224-019-01320-1

3584 Bruno P. Silva, Romelia P. G. Lemes, Geancarlo Zanatta, et al., Solid state properties of hydroxyurea: Optical absorption measurement and DFT calculations, J. Appl. Phys., 125, 134901 (2019) https://aip.scitation.org/doi/abs/10.1063/1.5068773

3585 Chun-Hui Zhang, Wei Wang, Wei Huang, et al., Methyl Thioether Functionalization of a Polymeric Donor for Efficient Solar Cells Processed from Non-Halogenated Solvents, Chem. Mater. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.9b00926

3586 Yaqing Chen, Yuming Liu, Suying Li, Jucai Yang, Theoretical Study on the Growth Behavior and Photoelectron Spectroscopy of Lanthanum-Doped Silicon Clusters LaSi n 0/− (n = 6–20), J. Clust. Sci. (2019) https://link.springer.com/article/10.1007/s10876-019-01541-8

3587 K. Anbazhakan, R. Praveena, K. Sadasivam, METHYLATION EFFECT OF APIGENIN 8-C-GLUCOSIDE TOWARDS ANTIOXIDANT POTENTIAL - A DFT STUDY, International Journal Of Pharmaceutical Sciences And Research (2019) http://ijpsr.com/bft-article/methylation-effect-of-apigenin-8-c-glucoside-towards-antioxidant-potential-a-dft-study/?view=fulltext

3588 Minghuey Shieh, Yu-Hsin Liu, Chung-Yi Huang, et al., The First Naked Bismuth–Chalcogen Metal Carbonyl Clusters: Extraordinary Nucleophilicity of the Bi Atom and Semiconducting Characteristics, Inorg. Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.9b00080

3589 Md. Asmaul Reza, Hamzeh Telfah, Raobo Xu, Jinjun Lium, Room-Temperature Cavity Ring-Down Spectroscopy of Methylallyl Peroxy Radicals, J. Phys. Chem. A (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b01233

3590 Ting Shen, Qiong Xie, Yuanyuan Li, Jun Zhu, Aromaticity‐promoted C‐F Bond Activation in Rhodium Complex: A Facile Tautomerization, Chem. Asian J. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/asia.201900294

3591 Zahra Hajiahmadi, Zahra Tavangar, Extensive theoretical study of corrosion inhibition efficiency of some pyrimidine derivatives on iron and the proposal of new inhibitor, J. Mol. Liq., 284, 225 (2019) https://www.sciencedirect.com/science/article/pii/S0167732218358987

3592 Wei Shi, Yunfan Yang, Yu Zhao, Yongqing Li, The solvent effect on the excited-state intramolecular proton transfer of cyanine derivative molecules, Org. Chem. Front. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/qo/c9qo00230h

3593 Min Zhang, Jinfang Xu, Xinming Wang, The theoretical investigation on the properties of fluorine-substituted uracil, Comput. Theor. Chem., 1156, 43 (2019) https://www.sciencedirect.com/science/article/pii/S2210271X19301240

3594 Chaoxian Yan, Rui-Zhi Wu, Ka Lu, et al., Why Electrostatically Enhanced Thiourea Is Better Than Schreiner’s Thiourea in Both Catalytic Activity and Regioselectivity? Org. Chem. Front., (2019) https://pubs.rsc.org/en/content/articlehtml/2019/qo/c9qo00251k

3595 Ming‐Xia Zhang, Hong‐Liang Xu, A greener catalyst for hydroboration of imines—external electric field modify the reaction mechanism, J. Comput. Chem. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.25830

3596 Fangfang Zhou, Jinshu Wang, Yuping Zhang, et al., Comparative studies on the effect of CB[8] on the charge transfer interaction, Theor. Chem. Acc., 138, 50 (2019) https://link.springer.com/article/10.1007/s00214-019-2447-9

3597 Osvaldo Yañez, Alejandro Vásquez-Espinal, Rodrigo Báez-Grez, et al., Carbon rings decorated with group 14 elements: new aromatic clusters containing planar tetracoordinate carbon, New J. Chem. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/nj/c9nj01022j

3598 Camilla L. Vieira, Flávio. O Sanches Neto, Valter H. Carvalho-Silva, Roberta Signini, Design of Apolar Chitosan-type Adsorbent for Removal of Cu(II) and Pb(II): An Experimental and DFT Viewpoint of the Complexation Process, J. Env. Chem. Eng. (2019) https://www.sciencedirect.com/science/article/pii/S2213343719301939

3599 Mingqi Liu, Xiaoqian Wu, Wenkang Huo, et al., Differential inhibition of GH family 11 endo-xylanase by rice xylanase inhibitor and verification by a modified yeast two-hybrid system, Int. J. Biol. Macro., 132, 514 (2019) https://www.sciencedirect.com/science/article/pii/S0141813019302326

3600 Mohammad Zafar, Ramalakshmi Rongala, Alaka Nanda Pradhan, Mercapto-benzothiazolyl based ruthenium(ll) borate complexes: Synthesis and reactivity towards various phosphines, Dalton Trans. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/dt/c9dt00498j

3601 Yi Liu, Rui-jun Gou, Shu-hai Zhang, et al., Solvent effect on the formation of NTO/TZTN cocrystal explosives, Comput. Mater. Sci., 163, 308 (2019) https://www.sciencedirect.com/science/article/pii/S0927025619301648

3602 Lei-Lei Gou, Kun Hu, Qian Yang, et al., Structurally diverse diterpenoids from Isodon ternifolius collected from three regions, Tetrahedron (2019) https://www.sciencedirect.com/science/article/pii/S0040402019303850

3603 Mohammad Khavani, Mohammad Izadyar, Mohammad Reza Housaindokht, MD/QM modeling of the modified gold nanoparticles and investigation of their sensing ability for selective detection of melamine, J. Mol. Liq., 284, 454 (2019) https://www.sciencedirect.com/science/article/pii/S0167732219313650

3604 Nour El Houda Belkafouf, Fayssal Triki Baara, Angela Altomare, et al., Synthesis, PXRD structural determination, Hirshfeld surface analysis and DFT/TD-DFT investigation of 3N-ethyl-2N’-(2-ethylphenylimino) thiazolidin-4-one, J. Mol. Struct., 1189, 8 (2019) https://www.sciencedirect.com/science/article/abs/pii/S0022286019304211

3605 ehsan shakerzadeh, Long Van Duong, Elham Tahmasebi, Minh T. Nguyen, The scandium doped boron cluster B27Sc2+: A fruit can-like structure, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp00892f

3606 Li-Na Wu, Hang Yin, Ming-Yang Li, et al., Density functional theory analysis for the limitations of fluoranthene-fused imide based small molecule acceptor materials in photovoltaic performance, Comput. Theor. Chem., 1156, 37 (2019) https://www.sciencedirect.com/science/article/pii/S2210271X19301252

3607 Tao-Tao Zhao, Xue-Feng Zhao, Jian-Hong Bian, et al., Computational design of species with the ultrashort Be-Be distances using planar hexacoordinate carbon structures as the templates, Dalton Trans. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/dt/c9dt00630c

3608 Ningyu Tu, Yang Liu, Ruobai Li, et al., Experimental and theoretical investigation on photodegradation mechanisms of naproxen and its photoproducts, Chemosphere, 227, 142 (2019) https://www.sciencedirect.com/science/article/pii/S0045653519307039

3609 Jingjing Li, Binfen Wang, Yefan Dou, Yiying Yang, Mechanistic insight into the self-coupling of 5-hydroxymethyl furfural to C12 fuel intermediate catalyzed by ionic liquids, RSC Adv., 9, 10825 (2019) https://pubs.rsc.org/en/content/articlehtml/2019/ra/c9ra00827f

3610 Lingyan Meng, Fangyi Chen, Fu-Quan Bai, et al., The effect of molecular structure on intramolecular charge-transfer in 1,3,4-oxadiazole derivatives, J. Photochem. Photobiol. A (2019) https://www.sciencedirect.com/science/article/pii/S101060301831637X

3611 Mónica Moral, Juan Tolosa, Jesus Canales-Vazquez, et al., A Combined Theoretical and Experimental Study on Intramolecular Charge Transfer Processes in Star-Shaped Conjugated Molecules, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b12248

3612 Fujun Li, Rongjian Sa, Xueying Song, TCA self-assembled fluorescence probe for Cu (II) ion based on the unique configuration of extra nuclear electrons of metal ions: A TDDFT study, Comput. Theor. Chem., 1157, 1 (2019) https://www.sciencedirect.com/science/article/pii/S2210271X19301264

3613 Hui-Yan Zhao, Ling-Yan Ai, Hong-Man Ma, et al., B12@Mg20B12: A Stable Molecular Pentakis Dodecahedron, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b12141

3614 Ivan Yu. Chernyshov, Mikhail V. Vener, Ilya G. Shenderovich, Local-structure effects on 31P NMR chemical shift tensors in solid state, J. Chem. Phys., 150, 144706 (2019) https://aip.scitation.org/doi/abs/10.1063/1.5075519

3615 Chao Wang, Keren Zhou, Shuping Huang, Qisheng Zhang, Toward an Accurate Description of Thermally Activated Delayed Fluorescence: Equal Importance of Electronic and Geometric Factors, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b01896

3616 Liang Chen, Ling Zhou, Xia Zhang, et al., Crystal Structure Characterization, Independent Gradient Model Analysis, and Gas‐Phase‐Mediated Transformation of Nicosulfuron DMF Solvate and Hydrate, Cryst. Res. Technol. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/crat.201800244

3617 Svetlana A. Katkova, Alexander Mikherdov, Mikhail A. Kinzhalov, (Isocyano Group π‐Hole)···[dz2‐MII] Interactions at (Isocyanide)[MII] Complexes, where Positively Charged Metal Centers (d8M = Pt, Pd) Act as Nucleophiles, Chem. Eur. J. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201901187

3618 Suoping Peng, Shaohui Zheng, A computational investigation on core‐expanded subphthalocyanines, Int. J. Quantum Chem. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.25942

3619 Anna K. Friesen, The complexation reaction of oxotitanium(IV) tetraphenylporphyrin with benzoyl peroxide: a DFT study, Theor. Chem. Acc., 138, 54 (2019) https://link.springer.com/article/10.1007/s00214-019-2441-2

3620 Sheng-Jie Lu, Li-Shun Wu, Feng Lin, Structural, bonding, and superhalogen properties of Au4X 4 −/0 (X = F, Cl, Br, and I) clusters, Theor. Chem. Acc., 138, 51 (2019) https://link.springer.com/article/10.1007/s00214-019-2442-1

3621 Saber Mohammadi Chalanchi, Ali Ebrahimi, Alireza Nowroozi, Complexes of damirone A/C, batzelline A/D, makaluvamine O and makaluvone with guanidinium and magnesium cations: a theoretical study, Struct. Chem. (2019) https://link.springer.com/article/10.1007/s11224-019-01325-w

3622 Li‐yu Long, Peng Tao, Tian‐liang Li, et al., Insight into Coordination of Uranyl Ions with N,N′‐bis(2‐five‐membered heterocyclidene)‐1,8‐anthradiamines, Appl. Organomet. Chem. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/aoc.4931

3623 Sunusi Y. Hussaini, Rosenani A. Haque, Jing‐Hong Li, et al., Coinage metal complexes of N‐heterocyclic carbene bearing nitrile functionalization: Synthesis and photophysical properties, Appl. Organomet. Chem. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/aoc.4927

3624 Guozheng Zhao, Dongfang Yang, Jinjian Liu, et al., High pressure behavior of crystal [2,2′-bi(1,3,4-oxadiazole)]- 5,5′-dinitramide: A DFT investigation, J. Mol. Graph. Model. (2019) https://www.sciencedirect.com/science/article/pii/S1093326318308994

3625 Jianzhong Fan, Yuchen Zhang, Kai Zhang, et al., Theoretical arrangement of thermally activated delayed fluorescence as host for fluorescent emitter with blue to red emission, Spectrochim. Acta A (2019) https://www.sciencedirect.com/science/article/pii/S1386142519304147

3626 Hui Li, Ying Zhang, Zishang Jia, Xueye Wang, Theoretical design on molecular tweezers of sodium cyanide by zinc porphyrin‐azo‐crown ether triads receptor, J. Phys. Org. Chem. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/poc.3963

3627 Rui-Rong Bai, Cai-Rong Zhang, You-Zhi Wu, et al., The Donor Halogenation Effects on Electronic Structures and Electron Processes Rates of Donor/C60 Heterojunction Interface: A Theoretical Study on FnZnPc (N=0,4,8,16) and ClnSubPc (N=0,6), J. Phys. Chem. A (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b01937

3628 Chun-Guang Liu, Cong Sun, Meng-Xu Jiang, et al., Calculations of NO Reduction with CO over a Cu1/PMA Single–Atom Catalyst: A Study of Surface Oxygen Species, Active Sites, and Reaction Mechanism, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp01092k

3629 Marija Baranac-Stojanović, Milovan Stojanović, Does Aromaticity Account for an Enhanced Thermodynamic Stability? The Case of Monosubstituted Azaborines and the Stereoelectronic Chameleonism of NH2 group, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp01011d

3630 G Naaresh Reddy, Rakesh Parida, Puru Jena, et al., Superhalogens as Building Blocks of Super Lewis Acids, ChemPhysChem (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.201900267

3631 Hongcun Bai, Hongfeng Gao, Wei Feng, et al., Interaction in Li@Fullerenes and Li+@Fullerenes: First Principle Insights to Li-Based Endohedral Fullerenes, Nanomater., 9, 630 (2019) https://www.mdpi.com/2079-4991/9/4/630

3632 Lei Yang, Jie Mao, Cheng-Zhu Yin, et al., Novel Structure of Grid Spirofluorene: A New Organic Semiconductor with Low Reorganization Energy, New J. Chem. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/nj/c9nj00482c

3633 Jin-Ting Ye, Li Wang, Hong-Qiang Wang, et al., Impact of the dielectric constant on the first hyperpolarizabilities and the Singlet−Triplet gap in T- and V-Shaped donor-acceptor-donor molecules, Org. Elect. (2019) https://www.sciencedirect.com/science/article/pii/S1566119919301867

3634 Ivaylo Tankov Rumyana Yankova, Mechanistic investigation of molecular geometry, intermolecular interactions and spectroscopic properties of pyridinium nitrate, Spectrochim. Acta A (2019) https://www.sciencedirect.com/science/article/pii/S1386142519304020

3635 Eduardo Chamorro, Yolanda Prado, Mario Duque-Noreña, Understanding the sequence of the electronic flow along the HCN/CNH isomerization within a bonding evolution theory quantum topological framework, Theor. Chem. Acc., 138, 60 (2019) https://link.springer.com/article/10.1007/s00214-019-2440-3

3636 Maria Khrenova, Alexandra V Krivickaya, Vladimir G. Tsirelson, The QM/MM-QTAIM approach reveals the nature of different reactivity of cephalosporins in the active site of L1 metallo-β-lactamase, New J. Chem. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/nj/c9nj00254e

3637 Fatemeh Mollaamin, Methamphetamine causes the exhilaration in the brain by dumping dopamine, Biointer. Res. Appl. Chem. (2019) http://biointerfaceresearch.com/wp-content/uploads/2019/04/2069583792884889.pdf

3638 Linfang Wen, Yu Fang, Junyi Yang, et al., Comparison of third-order nonlinear optical properties of benzothiazolium salt and neutral benzothiazole derivative: Broadband absorption response and transient dynamic analysis, Dyes Pigments (2019) https://www.sciencedirect.com/science/article/pii/S0143720818318527

3639 Meng Zhou, Tatsuya Higaki, Guoxiang Hu, et al., Three-orders-of-magnitude variation of carrier lifetimes with crystal phase of gold nanoclusters, Science, 364, 279 (2019) https://science.sciencemag.org/content/364/6437/279.abstract

3640 Filip Horký, Ivana Císařová, Jiří Schulz, Petr Štěpnička, Synthesis and structural characterisation of 1’-(diphenylphosphino)ferrocene-1-phosphonic acid, its ammonium salts and Pd(II) complexes, J. Organomet. Chem., 891, 44 (2019) https://www.sciencedirect.com/science/article/pii/S0022328X19301469

3641 Qing-Qing Pan, Zhi-Wen Zhao,Yong Wu, et al., A theoretical exploration on why the replacement of hexyl group by alkoxycarbonyl in P3HT could greatly improve the performance of non-fullerene organic solar cell, J. Taiwan Inst. Chem. E (2019) https://www.sciencedirect.com/science/article/pii/S1876107019301622

3642 Songsong Liu, Yu Zhao, Changzhe Zhang, et al., The novel excited state intramolecular proton transfer breaked by intermolecular hydrogen bonds in HOF system, Spectrochim. Acta A (2019) https://www.sciencedirect.com/science/article/pii/S1386142519304342

3643 Xiuyuan Li, Yuanhuai Zhu, Nan Li, R.Bruce King, Binuclear Heterometallic Bonding between a First Row Transition Metal and a Second Row Transition Metal: The Cyclopentadienyliron Molybdenum Carbonyls Cp2FeMo(CO)n (n = 6, 5, 4, 3, 2), Inorg. Chim. Acta (2019) https://www.sciencedirect.com/science/article/pii/S0020169318318929

3644 Ping Li, Zhixiang Wang, Houyu Zhang, Rigidified and expanded N-annulated perylenes as efficient donors in organic sensitizers for application in solar cells, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp00779b

3645 Zhihai Fu, Aidan He, Xiaowen Min, et al., The fate of rhenium in polyaminocarboxy solution: Hourglass crystal and its speciation study, J. Harzad. Mater. (2019) https://www.sciencedirect.com/science/article/pii/S030438941930487X

3646 al., Explaining the interactions between metaldehyde and acidic surface groups of activated carbon under different pH conditions, J. Mol. Graph. Model. (2019) https://www.sciencedirect.com/science/article/pii/S1093326318307022

3647 Panagiotis Barmpalexis, Elisavet Vardaka, Ioannis-Minas Moutafidis, Kyriakos Kachrimanis, Amorphous agomelatine stabilization in the presence of pyrogenic silica: Molecular mobility and intermolecular interaction studies, Eur. J. Pharm. Biopharm. 139, 291 (2019) https://www.sciencedirect.com/science/article/pii/S0939641119301018

3648 Chan Zou, Chunbo Wang, Yue Zhang, Huimin Liu, Effect of CO2 in flue gas on arsenic adsorption over carbonaceous surface, Energy Fuels (2019) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.9b00249

3649 Chenglong Chen, Xuchu Lv, Wu Lei, et al., Amoxicillin on polyglutamic acid composite three-dimensional graphene modified electrode: reaction mechanism of amoxicillin insights by computational simulations, Anal. Chim. Acta (2019) https://www.sciencedirect.com/science/article/pii/S0003267019304982

3650 Ming-Yue Sui, Ming-Yang Li, Guang-Yan Sun, Zhong-Min Su, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b00498

3651 Qian wang, Yanli Shao, Ming Lu, Amino-tetrazole functionalized fused triazolo-triazine and tetrazolo-triazine energetic materials, Chem. Commun. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/cc/c9cc01777a

3652 Mariusz Michalczyk, Wiktor Zierkiewicz, Steve Scheiner, Interactions of (MY)6 (M = Zn, Cd; Y = O, S, Se) quantum dots with N-bases, Struct. Chem. (2019) https://link.springer.com/article/10.1007/s11224-019-01337-6

3653 Ranjini Sarkar, T. K. Kundu, Nonbonding interaction analyses on PVDF/[BMIM][BF4] complex system in gas and solution phase, J. Mol. Model. (2019) https://link.springer.com/article/10.1007/s00894-019-4020-9

3654 Sofian Gatfaoui, Noureddine Issaoui, Thierry Roisnel, Houda Marouani, A proton transfer compound template phenylethylamine: synthesis, a collective experimental and theoretical investigations, J. Mol. Struct. (2019) https://www.sciencedirect.com/science/article/pii/S002228601930496X

3655 Xiaocheng Zhou, Yang Hang, Liren Liu, et al., A Large Family of Synthetic Two-Dimensional Metal Hydrides, J. Am. Chem. Soc. (2019) https://pubs.acs.org.ccindex.cn/doi/abs/10.1021/jacs.9b02279

3656 Saied M. Soliman, Zainab Almarhoon, Ayman El-Faham, Synthesis, Molecular and Supramolecular Structures of New Cd(II) Pincer-Type Complexes with s-TriazineCore Ligand, Crystals, 9, 226 (2019) https://www.mdpi.com/2073-4352/9/5/226

3657 Jiatian Chen, Le Yang, Ying Li, et al., Pentapnictogen heterocyclic monoanions: Structure, stability, and aromaticity, Int. J. Quantum Chem. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.25961

3658 Bin Jiang, Haiming Zhang, Luhong Zhang, et al., Novel Deep Eutectic Solvents for Highly Efficient and Reversible Absorption of SO2 by Preorganization Strategy, ACS Sustainable Chem. Eng. (2019) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.8b06822

3659 Turbasu Sengupta, Jin Suk Chung, Sung Gu Kang, Account of chemical bonding and enhanced reactivity of vanadium-doped rhodium clusters toward C–H activation: a DFT investigation, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp00444k

3660 Fatih Pekdemir, Efe Baturhan Orman, Nursel Acar Selçuki, et al., Spectroscopic, electrochemical and electrocolorimetric properties of novel 2-(2'-pyridyl)-1H-benzimidazole appended bay-substituted perylene diimide triads, J. Photochem. Photobiol. A (2019) https://www.sciencedirect.com/science/article/pii/S1010603019302473

3661 Jiaqin Liu, Mo Li, Xiaofei Zhang, et al., Dithiothreitol-assisted Polysulfide Reduction in the Interlayer of Lithium-Sulfur Batteries: A First-Principles Study, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp01036j

3662 Zohreh Ghahghaey, Malak Hekmati, Masoud Darvish Ganji, Removing phenol contaminants from wastewater using graphene nanobuds: DFT and reactive MD simulation investigations, J. Mol. Liq. (2019) https://www.sciencedirect.com/science/article/pii/S0167732219301825

3663 Tausif Altamash, Abdulkarm Amhamed, Santiago Aparicio, Mert Atilhan, A Combined Experimental and Theoretical Study on High Pressure Methane Solubility in Natural Deep Eutectic Solvents, Ind. Eng. Chem. Res. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.9b00702

3664 Jingjing Liu, Patrick Hoffmann, Johannes Steinmetzer, et al., Visible Light-Activated Biocompatible Photo-CORM for CO-release with Colorimetric and Fluorometric Dual Turn-On Response, Polyhedron (2019) https://www.sciencedirect.com/science/article/pii/S0277538719302785

3665 Yafu Pan, Li Li, Feifei Qiu, et al., On the spectral profile change in the Q band absorption spectra of metalloporphyrins (Mg, Zn, and Pd): A first-principles study, J. Chem. Phys., 150, 164308 (2019) https://aip.scitation.org/doi/abs/10.1063/1.5090964

3666 Aftab Hussain, Haiyan Yuan, Wenliang Li, Jingping Zhang, Theoretical investigations of the realization of sky-blue to blue TADF Materials via CH/N and H/CN substitution at the Diphenylsulphone acceptor, J. Mater. Chem. C, (2019) https://pubs.rsc.org/en/content/articlelanding/2019/tc/c9tc01449g

3667 Harjinder Singh, A DFT approach for theoretical and experimental study of structure, electronic, Hirshfeld surface and spectroscopic properties of 12-(4-bromophenyl)-2-(prop-2-ynyloxy)-9,10-dihydro-8H-benzo[a]xanthen-11(12H)-on single crystal, Chem. Phys. (2019) https://www.sciencedirect.com/science/article/pii/S0301010418313636

3668 Andy Mella, Diego Cortés-Arriagada, Computational quest of adsorbents based on doped graphene nanosheets for phosgene uptake, and analysis of the co-adsorption phenomena, Syn. Met., 252, 142 (2019) https://www.sciencedirect.com/science/article/pii/S0379677919301316

3669 Hanyu Zhang, Haiming Wu, Lijun Geng, et al., Furthering the Reaction Mechanism of Cationic Vanadium Clusters towards Oxygen, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp01192g

3670 Ritesh Haldar, Antoine Mazel, Marjan Krstić, et al., A de novo strategy for predictive crystal engineering to tune excitonic coupling, Nat. Commun., 10, 2048 (2019) https://www.nature.com/articles/s41467-019-10011-8

3671 Zhengyang Gao, Xiaoshuo Liu, Ang Li, et al., Adsorption behavior of mercuric oxide clusters on activated carbon and the effect of SO2 on this adsorption: a theoretical investigation, J. Mol. Model., 25, 142 (2019) https://link.springer.com/article/10.1007/s00894-019-4026-3

3672 Alina A. Grineva, Oleg A. Filippov, Sergei E. Nefedov, et al., Direct Access to IMesF and IMesF2 by Electrophilic Fluorination of Abnormal N-Heterocyclic Carbenes, Organometallics (2019) https://pubs.acs.org.ccindex.cn/doi/abs/10.1021/acs.organomet.9b00151

3673 Alberto Gutiérrez, Santiago Aparicio, Mert Atilhan, Design of Arginine Based Therapeutic Deep Eutectic Solvents as Drug Solubilization Vehicle for Active Pharmaceutical Ingredient, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp01408j

3674 Ranjini Sarkar, T. K. Kundu, Nonbonding interaction analyses on PVDF/[BMIM][BF4] complex system in gas and solution phase, J. Mol. Model., 25, 131 (2019) https://link.springer.com/article/10.1007/s00894-019-4020-9

3675 Elham Ebrahimi Mokarram, Reza Fazaeli, Hossein Aghaei, et al., Theoretical Study of the Interaction between Graphyne and cis-PtCl2(NH3)2 Complex, Russ. J. Inorg. Chem., 64, 369 (2019) https://link.springer.com/article/10.1134/S0036023619030124

3676 Beibei Zhang, Yajie Li, Mingyang Jiao, et al., Insight into the origins of the reactivity and selectivity for the aminocatalytic [2+2] cycloaddition reaction, Tetrahedron (2019) https://www.sciencedirect.com/science/article/pii/S0040402019305022

3677 Qiancheng Zhao, Licheng Miao, Mingyue Ma, et al., Theoretical study on lithiation mechanism of benzoquinone-based macrocyclic compounds as cathode for lithium-ion batteries, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp00403c#!divAbstract

3678 Naeem Ullah, Shunwei Chen, Ruiqin Zhang, Mechanism of the charge separation improvement in carbon-nanodot sensitized g-C3N4, Appl. Surf. Sci. (2019) https://www.sciencedirect.com/science/article/pii/S0169433219313388

3679 Binhong Yua, Danyang Liu, Jinyan Zhang, et al., Emissions and the application of a series of twisted fluorophores with intramolecular weak hydrogen bonds, RSC Adv., 9, 13214 (2019) https://pubs.rsc.org/en/content/articlehtml/2019/ra/c9ra01244c

3680 Gabriele Albertin, Stefano Antoniutti, Marco Bortoluzzi, Jesús Castro, Preparation and Crystal Structure of the Boranehydrazine Complex [RuCl(κ1-NH2NH2BPh3){P(OEt)3}4]BPh4, Polyhedron (2019) https://www.sciencedirect.com/science/article/pii/S0277538719302918

3681 Pingchuan Shen, Zeyan Zhuang, Xiao-Fang Jiang, et al., Through-Space Conjugation: An Effective Strategy for Stabilizing Intramolecular Charge-Transfer States, J. Phys. Chem. Lett., 10, 2648 (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.9b01040

3682 Yue Shen, Zhe Zhang, Haichao Liu, et al., Highly-Efficient Orange-Red/Red Excimer Fluorescence from Dimeric π-π Stacking of Perylene and Its Nanoparticles Application, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b02447

3683 Wen-Jing Shi, Fu-De Ren, Cooperativity Effect of the π∙∙∙π Interaction between Drug and DNA on Intercalative Binding Induced by H-bonds: A QM/QTAIM Investigation of the Curcumin∙∙∙Adenine∙∙∙H2O Model System, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp01667h

3684 Rasha Hamze, Shuyang Shi, Savannah C. Kapper, et al., “Quick-Silver” from a systematic study of highly luminescent, 2-coordinate, d10 coinage metal complexes., J. Am. Chem. Soc. (2019) https://pubs.acs.org/doi/abs/10.1021/jacs.9b03657

3685 Sheng-Jie Lu, Lishun Wu, Bao-Hua Yin, et al., Dynamical fluxionality, multiplicity of structural forms, and electronic properties of B3Si11 cluster: anion photoelectron spectroscopy and theoretical calculations, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp01752f

3686 Wen-tao Song, Yong-jun Hu, Shan Jin, Yu-jian Li, Dissociative Photoionization of Heterocyclic Molecule-Morpholine under VUV Synchrotron Radiation, Chin. J. Chem. Phys., 32, 259 (2019) http://cjcp.ustc.edu.cn/hxwlxb_en/ch/reader/view_abstract.aspx?file_no=CJCP1904068&flag=1

3687 Fanrong Yang, Jiguang Du, Gang Jiang, Th doped carbon clusters ThCn (n=1-7): Stability and bonding natures, Comput. Theor. Chem. (2019) https://www.sciencedirect.com/science/article/pii/S2210271X19301549

3688 Sheng-Jie Lu, Umar Farooq, Hong-Guang Xu, et al., Structural Evolution and Electronic Properties of Au2Gen-/0 (n=1-8) Clusters: Anion Photoelectron Spectroscopy and Theoretical Calculations, Chin. J. Chem. Phys., 32, 229 (2019) http://cjcp.ustc.edu.cn/hxwlxb_cn/ch/reader/view_abstract.aspx?file_no=CJCP1902036&flag=1

3689 Yuanchao Li, Xin Li, Jingyao Qi, Yanling Xu, Tunable optoelectronic properties of D-A-π-A type dyes by altering auxiliary acceptor position and atomic electronegativity, J. Mol. Liq. (2019) https://www.sciencedirect.com/science/article/pii/S0167732219311201

3690 Jianzhong Fan, Yuchen Zhang, Kai Zhang, et al., Effects of Intramolecular and Intermolecular Interactions on Excited State Properties of Two Isomeric Cu Complexes with AIE and TADF Mechanisms in Solid Phase: A QM/MM study, Org. Elect. (2019) https://www.sciencedirect.com/science/article/pii/S1566119919302381

3691 Peng Shao, Li Ping Ding, Dao-Bin Luo, Cheng Lu, Probing the structures, electronic and bonding properties of multidecker lanthanides: Neutral and anionic Lnn(COT)m (Ln = Ce, Nd, Eu, Ho and Yb; n, m = 1, 2) complexes, J. Mol. Graph. Model. (2019) https://www.sciencedirect.com/science/article/pii/S1093326319301457

3692 Giordano Amoruso, Victoria C. A. Taylor, Marta Duchi, et al., Following Bimolecular Excited State Proton Transfer between Hydroxycoumarin and Imidazole Derivatives, J. Phys. Chem. B (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.9b01475

3693 Aleksei Titov, Oleg A. Filippov, Alexander F. Smol’yakov, et al., Syntheses, Structures and Luminescence of multinuclear Silver(I) pyrazolate adducts with 1, 10-Phenanthroline derivatives, Dalton Trans. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/dt/c9dt01355e

3694 Hao Zheng, Hebo Ye, Xiaoxia Yu, Lei You, The Interplay Between n→π* Interaction and Dynamic Covalent Bond: Quantification and Modulation by Solvent Effects, J. Am. Chem. Soc. (2019) https://pubs.acs.org.ccindex.cn/doi/abs/10.1021/jacs.9b01006

3695 Ping Duan, Junyang Liu, Jin-Yun Wang, et al., Modulation of the Conductance in Platinum(II) Bis(acetylide) Molecules through “Gating” Metal Ion, J. Mater. Chem. C (2019) https://pubs.rsc.org/en/content/articlehtml/2019/tc/c9tc02100k

3696 Qing Li, Yu-He Kan, Xue Wu, et al., Search for Diradicaloid Chromophores with Efficient Singlet Fission by CN‐substitutions to Difuropyrene Systems, ChemPhotoChem (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/cptc.201900046

3697 Mojtaba Rezaeian, Mohammad Izadyar, Theoretical study on ionic liquids based on DBUH+: Molecular engineering and hydrogen bond evaluation, Int. J. Quantum Chem. (2019) https://onlinelibrary.wiley.com/doi/10.1002/qua.25966

3698 Bilal Ahmad Shiekh, Damanjit Kaur, Rajinder Kaur, Probing non-covalent interactions of phosphine and arsine derivatives: an energy decomposition analysis using localized molecular orbitals, Struct. Chem. (2019) https://link.springer.com/article/10.1007/s11224-019-01328-7

3699 Xijiao Mu, Jingang Wang, Mengtao Sun, Visualizations of Photoinduced Charge Transfer and Electron-Hole Coherence in Two-Photon Absorptions, J. Phys. Chem. C (2019) https://pubs.acs.org.ccindex.cn/doi/abs/10.1021/acs.jpcc.9b00700

3700 Ming-Der Su, Ming-Chung Yang, The Theoretical Investigations of The Reactivity of Neutral Molecules that Feature an E=E (E = B, Al, Ga, In, and Tl) Double Bond, New J. Chem. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/nj/c9nj01294j

3701 Zeyi Tu, Guangchao Han, Taiping Hu, et al., Nature of the Lowest Singlet and Triplet Excited States of Organic Thermally Activated Delayed Fluorescence Emitters: A Self-Consistent Quantum Mechanics/Embedded Charge Study, Chem. Mater. (2019) https://pubs.acs.org.ccindex.cn/doi/abs/10.1021/acs.chemmater.9b00824

3702 Slade Kepler, Matthias Zeller, Sergiy V. Rosokha, Anion-π complexes of halides with p-benzoquinones: structures, thermodynamics and criteria of charge transfer to electron transfer transition, J. Am. Chem. Soc. (2019) https://pubs.acs.org/doi/abs/10.1021/jacs.9b03277

3703 Hongqiang Wang, Jin-Ting Ye, Zhang Yuan, et al., Thorough understanding the nonlinear optical properties of dipyrromethene/closo-dodecaborane/diketopyrrolopyrrole hybrid chromophores: module contribution, linear combination, one-/two-dimensional difference and carborane’s arrangement, J. Mater. Chem. C (2019) https://pubs.rsc.org/en/content/articlehtml/2019/tc/c9tc01750j

3704 Leandro Mena, Mariano Domingo Adolfo Vera, Maria Teresa Baumgartner, Liliana Jimenez, Adiabatic Deprotonation as an Important Competing Pathway to ESIPT in Photoacidic 2-Phenylphenols, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp02028d

3705 Jie Liu, Yuchen Zhang, Kai Zhang, et al., Bicolor switching mechanism of multifunctional light-emitting molecular material in solid phase, Org. Elect. (2019) https://www.sciencedirect.com/science/article/pii/S1566119919302563

3706 Sushil Ranjan Bhatta, Bijan Mondal, Sudhir Lima, Arunabha Thakur, Metal-coordination driven intramolecular twisting: a turn-on fluorescent-redox probe for Hg2+ ions through the interaction of ferrocene nonbonding orbitals and dibenzylidenehydrazine, Dalton Trans. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/dt/c9dt01023h

3707 H.T. Larijani, M. Khorshidian, Theoretical insight into the role of pyridinic nitrogen on the catalytic activity of boron-doped graphene towards oxygen reduction reaction, Appl. Surf. Sci. (2019) https://www.sciencedirect.com/science/article/pii/S0169433219314576

3708 Jie Xu, Biao Chen, Jinge Lv, et al., Aryl modification of diketopyrrolopyrrole-based quaternary ammonium salts and their applications in copper electrodeposition, Dyes Pigments, 170, 107559 (2019) https://www.sciencedirect.com/science/article/pii/S0143720819309374

3709 Ming Wang, Chuanxin Sun, Jia-Tong Cui, et al., Clean and Efficient Transformation of CO2 to Isocyanic Acid: The Important Role of Triatomic Cation ScNH+, J. Phys. Chem. A (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b02133

3710 Nasim Korivand, Mahdi Rezaei-Sameti, A DFT, NBO, RDG, MEP and thermodynamic sudy of acrolein interaction with pristine and Ga‒doped boron phosphide nanotube, Asian J. Nanosci. Mater. (2019) http://www.ajnanomat.com/article_85846.html

3711 Sebastian Hasenstab-Riedel, Anja Wiesner, Lukas Fischer, et al., Oxygen‐Bridged Ga2(Et)3(OTeF5)3 and the Weakly Coordinating Anions [Ga(Et)(OTeF5)3]− and [Ga(OTeF5)4]−, Chem. Eur. J. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201901651

3712 Through Space Spin Coupling in a Silver(II) Porphyrin Dimer upon Stepwise Oxidations: AgII/AgII, AgII/AgIII and AgIII/AgIII Metallophilic Interactions, Chem. Eur. J. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201901731

3713 Yan-Ling Zhao, Naeem Ullah, Shunwei Chen, Rui-Qin Zhang, n → π* Interaction Promoted Charge Carrier Transfer between Helical SWNTs and a 4-(1-Pyrenyl)phenyl Group, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/full/10.1021/acs.jpcc.9b01530

3714 Narjes Dehneshin, Heidar Raissi, Zohre Hasanzade, Farzaneh Farzad, Using molecular dynamics simulation to explore the binding of the three potent anticancer drugs sorafenib, streptozotocin, and sunitinib to functionalized carbon nanotubes, J. Mol. Model., 25, 159 (2019) https://link.springer.com/article/10.1007/s00894-019-4024-5

3715 Xiao-Wang Chi, Qun-Yan Wu, Jian-Hui, et al., A Theoretical Study on Divalent Heavier Group 14 Complexes as Promising Donor Ligands for Building Uranium–Metal Bonds, Organomet., 38, 9, 1963 (2019) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.9b00059

3716 Qian Chen, Qiqi Mao, Miao Bao, et al., Spongian Diterpenes Including One with a Rearranged Skeleton from the Marine Sponge Spongia officinalis, J. Nat. Prod. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jnatprod.9b00270

3717 Siyuan Liu, Dongbo Zhao, Chunying Rong, Tian Lu, Shubin Liu, Using Pauli energy to appraise the quality of approximate semilocal non-interacting kinetic energy density functionals, J. Chem. Phys., 150, 204106 (2019) https://aip.scitation.org/doi/10.1063/1.5095072

3718 Shahnaz S. Rohman, Chayanika Kashyap, Sabnam S. Ullah, Ankur K.Guha, Viability of Half Sandwich Complexes of Borole with Group 14 (II) Ions: Structure, Stability and Reactivity, Polyhedron (2019) https://www.sciencedirect.com/science/article/pii/S0277538719303535

3719 Qiao Zhou, Cong Shen, Xuemei Lu, et al., Photoinduced charge transfer rate of Cy3/C60 blend material, Spectrochim. Acta A (2019) https://www.sciencedirect.com/science/article/pii/S1386142519305359

3720 Svatopluk Zeman, Ning Liu, Ahmed K. Hussein, The role of crystal lattice free volume in nitramine detonation, Def. Technol. (2019) https://www.sciencedirect.com/science/article/pii/S2214914719301023

3721 Si-Ying Zhongm Shao-Yi Wu, Li Peng, et al., Theoretical studies of structural, electronic, and magnetic properties for small V2Fn0,− (2 ≤ n ≤ 7) clusters using first-principles calculations, J. Nanopart. Res., 21, 102 (2019) https://link.springer.com/article/10.1007/s11051-019-4537-y

3722 Jiafei Mi, Xiaoyun Dong, Xiya Zhang, et al., Novel hapten design, antibody recognition mechanism study, and a highly sensitive immunoassay for diethylstilbestrol in shrimp, Anal. Bioanal. Chem. (2019) https://link.springer.com/article/10.1007/s00216-019-01905-z

3723 Gourhari Jana, Ruchi Jha, Sudip Pan, Pratim Kumar Chattaraj, Microsolvation of lithium–phosphorus double helix: a DFT study, Theor. Chem. Acc., 138, 75 (2019) https://link.springer.com/article/10.1007/s00214-019-2462-x

3724 Xuan Zheng, Pengyun Yu, Jianping Wang, Ultrafast intramolecular vibrational energy transfer in carbon nitride hydrocolloid examined by femtosecond two-dimensional infrared spectroscopy, J. Chem. Phys., 150, 194703 (2019) https://aip.scitation.org/doi/abs/10.1063/1.5093542#

3725 Sedigheh Azadi doureh, Mahdi Rezaei‒Sameti, The AIM, NBO thermodynamic, and quantum study of the interaction nitramide molecule with pristine, B, As and B&As doped of AlNNTs, Int. J. New. Chem., 6, 109 (2019) http://www.ijnc.ir/article_33864.html

3726 Marija Baranac-Stojanović, A DFT Study on Modulation of Antiaromatic and Open‐Shell Character of Dibenzo[a,f]pentalene by Employing Three Strategies: Additional Benzoannulation, BN/CC Isosterism and Substitution, Chem. Eur. J. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201901845

3727 Caixia Dong, Limin Han, Jucai Yang. Lin Cheng, Revisiting the structural and electronic properties of neutral, mono‐ and di‐anionic titanium‐doped silicon clusters TiSin0/−/2− (n = 6‐16), Int. J. Quantum Chem. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.25978

3728 Zhongzhong Yan, Aiping Liu, Yingcan Ou, et al., Design, synthesis and fungicidal activity evaluation of novel pyrimidinamine derivatives containing phenyl-thiazole/oxazole moiety, Bioorg. Med. Chem. (2019) https://www.sciencedirect.com/science/article/pii/S0968089619301828

3729 C. Galaup, L. Auriel, J. Dubs, et al., Blue wine, a color obtained with synthetic blue dye addition: two case studies, Eur. Food Res. Technol. (2019) https://link.springer.com/article/10.1007/s00217-019-03295-z

3730 Jiangen Huang, Yin‐Feng Wang, Ling Xu, et al., Theoretical insights into the effect of heterocycles of the molecular framework on photochromic magnetic properties of diarylethene compounds, J. Phys. Org. Chem. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/poc.3973

3731 M. Ghambarian, M. Ghashghaee, Z. Azizi, M. Balar, Molecular Interactions of MeOH and EtOH with Black Phosphorus Monolayer: A Periodic Density Functional Study, Phys. Chem. Res., 7, 435 (2019) http://www.physchemres.org/article_87970.html

3732 Mina Iranpour, Reza Fazaeli, Mirabdolah Seyed Sadjadi, Mohammad Yousefi, Natural Bond Orbital (NBO) and Quantum Theory of Atoms in Molecules (QTAIM) Analyses of Iron-Substituted Borirene and Boryl Isomers, Russ. J. Inorg. Chem., 64, 472 (2019) https://link.springer.com/article/10.1134/S0036023619040107

3733 赵雅婧, 基于密度泛函理论的植物甾醇光诱导氧化劣变机理的研究, 浙江大学硕士论文 (2019) http://cdmd.cnki.com.cn/Article/CDMD-10335-1019030111.htm

3734 G. Yu. Zhigulin, G. S. Zabrodina, M. A. Katkova, S. Yu. Ketkov, DFT studies of the electron density distribution and donor-acceptor interactions in water-soluble aminohydroximate metallamacrocyclic CaII and YIII complexes, Russ. Chem. Bull., 68, 742 (2019) https://link.springer.com/article/10.1007/s11172-019-2481-8

3735 Fengcai Li, Guanglong Zhang, Shuwei Xia, Liangmin Yu, Anion-binding properties of π-electron deficient cavity in tetraoxacalix[2]arene[2]triazine by a computational study, J. Mol. Liq. (2019) https://www.sciencedirect.com/science/article/pii/S0167732218366595

3736 Jianhui Lan, Cong-Zhi Wang, Qun-Yan Wu, Modification of Carbon Nanobelt with Actinides Th-Am: A DFT Study, J. Phys. Chem. A (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b02853

3737 K. Anbazhakan, K. Sadasivam, R. Praveena, M. Dhandapani, Target prediction and antioxidant analysis on isoflavones of demethyltexasin: a DFT study, J. Mol. Model., 25, 169 (2019) https://link.springer.com/article/10.1007/s00894-019-4045-0

3738 R. Kian, M.S. Zakerhamidi, A.N. Shamkhali, Investigation of interactional behavior and relative photo-physical properties in a group of bioactive compounds, J. Photochem. Photobiol. A (2019) https://www.sciencedirect.com/science/article/pii/S1010603018315582

3739 Chen Chen, Yongfa Diao, Yao Lu, et al., Complete reaction mechanisms of mercury binding on petroleum coke and brominated petroleum coke, Energy Fuels (2019) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.9b00768

3740 Benjamin D. Matson, Elizabeth A. McLoughlin, Keith C. Armstrong, et al., Effect of Redox Active Ligands on the Electrochemical Properties of Manganese Tricarbonyl Complexes, Inorg. Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.9b00652

3741 N.R. Bhavya, M. Mahendra, H.B. Doreswamy, et al., Computational and spectroscopic investigations on boronic acid based fluorescent carbohydrate sensor in aqueous solution at physiological pH 7.5, J. Mol. Struct. (2019) https://www.sciencedirect.com/science/article/pii/S0022286019306520

3742 Madeleine A. Dallaston, Jason S. Brusnahan, Craig Wall, Craig M. Williams, Thermal and Sensitiveness Determination of Cubanes: Towards Cubane‐Based Fuels for Infrared Countermeasures, Chem. Eur. J. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/chem.201901086

3743 Minghan Cai, Chongguang Zhao, Dongdong Zhang, et al., Investigation on two triphenylene based electron transport materials, Sci. China Chem. (2019) http://engine.scichina.com/publisher/scp/journal/SCC/doi/10.1007/s11426-018-9434-6?slug=fulltext

3744 Angiras Menon, Jochen A.H. Dreyer, Jacob W. Martin, et al., Optical band gap of cross-linked, curved, and radical polyaromatic hydrocarbons, Cambridge Centre for Computational Chemical Engineering (2019) https://como.ceb.cam.ac.uk/media/preprints/c4e-Preprint-225.pdf

3745 BR. Raajaraman, N.R.Sheela, S. Muthu, Structural and functional studies of 1-phenylcyclopentane carboxylic acid a potential anti-cancer drug by spectroscopic, quantum chemical and molecular docking methods, Comput. Biol. Chem. (2019) https://www.sciencedirect.com/science/article/pii/S1476927118309964

3746 Baozhu Yang, Shuang Huang, Shiping Luo, A theoretical research on intersystem crossing, radiative and nonradiative rates of cyclometalated platinum(II) complexes, Theor. Chem. Acc., 138, 77 (2019) https://link.springer.com/article/10.1007/s00214-019-2466-6

3747 Ning Wang, Qi Wang, Wenjuan Lu, et al., Extraction and stripping of platinum (IV) from acidic chloride media using guanidinium ionic liquid, J. Mol. Liq. (2019) https://www.sciencedirect.com/science/article/pii/S0167732219309821

3748 Xinghui Jin, Menghui Xiao, Jianhua Zhou, et al., Design of Energetic Materials Based on Asymmetric Oxadiazole, ChemistryOPEN (2019) https://onlinelibrary.wiley.com/doi/10.1002/open.201900118

3749 Qiuling Zhu, Songyan Feng, Xugeng Guo, et al., Strategy for tuning the up-conversion intersystem crossing rates in a series of organic light-emitting diodes emitters relevant for thermally activated delayed fluorescence, Spectrochim. Acta A, 221, 117214 (2019) https://www.sciencedirect.com/science/article/pii/S1386142519306043

3750 Guo Li, Shaohui Zheng, A computational study of the effects of axial halogen substitutions of boron subphthalocyanines on their electronic spectra in solution and in the solid state, Spectrochim. Acta A (2019) https://www.sciencedirect.com/science/article/pii/S1386142519305700

3751 Xiaoyang Du, Xi Lu, Juewen Zhao, et al., Hydrogen Bond Induced Green Solvent Processed High Performance Ternary Organic Solar Cells with Good Tolerance on Film Thickness and Blend Ratios, Adv. Func. Mater. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/adfm.201902078

3752 Nina N. Chipanina, Nataliya F. Lazareva, Larisa P. Oznobikhina, Bagrat A. Shainyan, Tetrel Bonding along the Pathways of Transsilylation and Alkylation of N-Trimethylsilyl-N-methylacetamide with Bifunctional (Chloromethyl)fluorosilanes, J. Phys. Chem. A (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b03876

3753 Amit Kumar, Sayantani Banerjee, Sabyasachi Sarkar, Sankar Prasad Rath, Stepwise Oxidations of Nickel(II)-Iron(III) Heterobimetallic Porphyrin Dimer: Structure, Spectroscopic and Theoretical Investigation, Dalton Trans. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/dt/c9dt01776c

3754 Labanya Bhattacharya, Smruti R. Sahoo, Sagar Sharma, Sridhar Sahu, Effect of electron‐withdrawing groups on photovoltaic performance of thiophene‐vinyl‐thiophene derivative and benzochalcogenadiazole based copolymers: A computational study, Int. J. Quantum Chem. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.25982

3755 Kai-Lin Woon, Chih-Lun Yi, Kuan-Chung Pan, et al., Intramolecular Dimerization Quenching of Delayed Emission in Asymmetric D–D′–A TADF Emitters, J. Phys. Chem. C, 123, 12400 (2019) https://pubs.acs.org/doi/10.1021/acs.jpcc.9b01900

3756 Ertuğrul Özkan, Metin Bilge, Duygu Bilge, et al., Sensor application of doped C60 fullerenes in detection of 1-(3-trifluoromethylphenyl)piperazine as an alternative to ecstasy, Main Group Met. Chem. (2019) https://www.degruyter.com/view/j/mgmc.2019.42.issue-1/mgmc-2019-0001/mgmc-2019-0001.xml

3757 J. César Cruz, Raymundo Hernandez-Esparza, Alvaro Vazquez-Mayagoitia, et al., Implementation of the Molecular Electrostatic Potential Over GPUs, J. Chem. Inf. Model (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jcim.8b00951

3758 Fenggang Liu, Shujie Chen, Songmin Mo, et al., Synthesis of novel nonlinear optical chromophores with enhanced electro-optic activity by introducing suitable isolation groups into the donor and bridge, J. Mater. Chem. C (2019) https://pubs.rsc.org/en/content/articlehtml/2019/tc/c9tc01658a

3759 Amal S.M.Gad El-hak, Ahmed A.K.Mohammed, Ahmed F.Abdel Hakiem, Refaat M.Mahfouz, Molecular conformation, vibrational spectroscopic and NBO analysis of atenolol and atenolol-hydrochlorothiazide cocrystals, Spectrochim. Acta A, 222, 117200 (2019) https://www.sciencedirect.com/science/article/pii/S1386142519305906

3760 Chang-Ju Chen, Ji Zhang, Zhong-Hua Fu, Theoretical insights on the comparison of champion dyes SM315 and C275 used for DSSCs reaching over 12% efficiency and the further optimization of C275, Spectrochim. Acta A, 222, 117217 (2019) https://www.sciencedirect.com/science/article/pii/S1386142519306079

3761 Jingang Wang, Bin Pan, Jizhe Song, et al., The physical mechanism of electron excitation spectrum for photo redox device controlled by gate voltage, a first-principles study, Spectro. Chim. Acta A (2019) https://www.sciencedirect.com/science/article/pii/S1386142519306158

3762 Tejender Singh, Prasad V. Bharatam, Donor→acceptor coordination interactions in 1,3‐bis(NHC)triazenyl Cations: An electronic structure analysis, J. Comput. Chem. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.25872

3763 Yaran Zhao, Ran Li, Ping Jiang, Mechanistic Study of Catalytic Hydride Reduction of –NO2 to –NH2 Using Isotopic Solvent and Reducer: the Real Hydrogen Source, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b02684

3764 Saied M.Soliman, Zainab Almarhoon, Essam N.Sholkamy, Ayman El-Faham, Bis-pyrazolyl-s-triazine Ni(II) pincer complexes as selective gram positive antibacterial agents; synthesis, structural and antimicrobial studies, J. Mol. Struct. (2019) https://www.sciencedirect.com/science/article/pii/S0022286019306751

3765 Fengxia Deng, Sixing Li, Minghua Zhou, et al., A biochar modified nickel-foam cathode with iron-foam catalyst in electro-Fenton for sulfamerazine degradation, Appl. Catal. B (2019) https://www.sciencedirect.com/science/article/pii/S0926337319305429

3766 Aliyeh Mehranfar, Mohammad Izadyara, Amir Nasser Shamkhali, Theoretical study on alkaloid encapsulating via monohydroxy-cucurbit[n]uril (n = 8,10)/graphene oxide composite, J. Mol. Liq., 288, 111085 (2019) https://www.sciencedirect.com/science/article/pii/S0167732219309705

3767 Luís Pinto da Silva, Mechanistic study of the role of hydrogen bond donors in the two-component organocatalysis of the ring-opening reaction of epoxides, Mol. Catal., 474, 110425 (2019) https://www.sciencedirect.com/science/article/pii/S2468823119302470

3768 Christina Susan Abraham, S. Muthu, Johanan Christian Prasana, Computational evaluation of the reactivity and pharmaceutical potential of an organic amine: A DFT, molecular dynamics simulations and molecular docking approach, Spectrochim. Acta A, 222, 117188 (2019) https://www.sciencedirect.com/science/article/pii/S1386142519305785

3769 Lijuan Yan, Face-Sharing Homo- and Hetero-Bitetrahexahedral Superatomic Molecules M1M2@Li20 (M1/M2 = Ti and W), J. Phys. Chem. A (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b01855

3770 Bo Li, Daoling Peng, Feng Long Gu, Chaoyuan Zhu, A nonlinear optical switch induced by an external electric field: inorganic alkaline–earth alkalide, RSC Adv., 9, 16718 (2019) https://pubs.rsc.org/en/content/articlehtml/2019/ra/c9ra02470k

3771 Yi-Ming Wen, Shuai-Kang Zhang, Cui-E Hu, Yan Cheng, Ab initio investigation of cationic water cluster (H2O) 13 + via particle swarm optimization algorithm, Theor. Chem. Acc., 138, 83 (2019) https://link.springer.com/article/10.1007/s00214-019-2464-8

3772 Zhongyue Yang, Fang Liu, Adam H. Steeves, Heather Kulik, A Quantum Mechanical Description of Electrostatics Provides a Unified Picture of Catalytic Action Across Methyltransferases, ChemRxiv (2019) http://doi.org/10.26434/chemrxiv.8206721.v1

3773 Jian-Gang Xu, Xiao-Zhen Li, Hui-Fang Wu, et al., Substitution of Nitrogen-Rich Linkers with Insensitive Linkers in Azide-Based Energetic Coordination Polymers towards Safe Energetic Materials, Crystal Growth & Design (2019) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.9b00351

3774 P. Ramesh, M. Lydia Caroline, S. Muthu, Spectroscopic, chemical reactivity, molecular docking investigation and QSAR analyses of (2E)‑1‑(3‑bromo‑2‑thienyl)‑3‑(2,5‑dimethoxyphenyl)prop‑2‑en‑1‑one, Spectrochim. Acta A, 222, 117190 (2019) https://www.sciencedirect.com/science/article/pii/S1386142519305803

3775 Jinlong Lei, Chengjun Guo, Fenggang Liu, et al., Enhancement of electro-optic properties of nonlinear optical chromophores by introducing pentafluorobenzene group into the donor and π-bridge, Dyes Pigments, 170, 107607 (2019) https://www.sciencedirect.com/science/article/pii/S014372081930957X

3776 Wei-yan Liang, Jorge Barroso, Said Jalife, et al., B10M2 (M=Rh, Ir): Finally a stable boron-based icosahedral cluster, Chem. Commun. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/cc/c9cc03732b

3777 Jun Yang, Tao Ma, Jing Deng, et al., Structural Mechanism of Barriers for Interspecies Seeding Transmissibility of Full‐length Prion Protein Amyloid, ChemBioChem (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/cbic.201900218

3778 Huifeng Zhao, Peng Li, Meigang Duan, Jie Ma, The formation mechanism of uranium and thorium hydride phosphorus: a systematically theoretical study, RSC Adv., 9, 17119 (2019) https://pubs.rsc.org/en/content/articlehtml/2019/ra/c9ra02098e

3779 Jiao Gao, Nathan A Seifert, Wolfgang Jaeger, A Microwave Spectroscopic and ab initio Study of Keto-enol Tautomerism and Isomerism in the Cyclohexanone-Water Complex, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp01999e

3780 Feng Zhao, Ya-Juan Feng, Yi-Rong Liu, et al., Enhancement of Atmospheric Nucleation by Highly Oxygenated Organic Molecules: A Density Functional Theory Study, J. Phys. Chem. A (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b03142

3781 Rubén Laplaza, Victor Polo, Julia Contreras-García, Localizing Electron Density Errors in Density Functional Theory, ChemRxiv (2019) http://doi.org/10.26434/chemrxiv.8082506.v1

3782 H.-K. Kim, K. Jeong, H.-R. Cho, et al., Spectroscopic speciation of aqueous Am(III)–oxalate complexes, Dalton Trans. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/dt/c9dt01087d

3783 Taoyi Chen, Thomas A. Manz, Bond orders of the diatomic molecules, RSC Adv., 9, 17072 (2019) https://pubs.rsc.org/en/content/articlehtml/2019/ra/c9ra00974d

3784 Farideh Pahlavan, Shahrzad Hosseinnezhad, Alireza Samieadel, Fused Aromatics to Restore Molecular Packing of Aged Bituminous Materials, Ind. Eng. Chem. Res. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.9b01397

3785 Luyang Zhao, Shukun Li, Yamei Liu, et al., Kinetically Controlled Self-Assembly of Phthalocyanine – Peptide Conjugate Nanofibrils Enabling Superlarge Redshifted Absorption, CCS Chem., 1, 26 (2019) https://doi.org/10.31635/ccschem.019.20180017

3786 Mei Wen, Zhuo Zhe Li, An Yong Li, Theoretical predictions of the nitrogen heterocyclic compounds with metal and noble gas (metal = Cu, Ag, Au), Int. J. Quantum Chem. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.25990

3787 G. Yu. Zhigulin, G. S. Zabrodina, M. A. Katkova, S. Yu. Ketkov, Polynuclear Glycinehydroximate Cu(II)–Gd(III) Metallamacrocyclic Complexes: Halochromic Properties, Russ. J. Coord. Chem., 45, 356 (2019) https://link.springer.com/article/10.1134/S107032841905004X

3788 N Aggarwal, A Patnaik, Dimeric conformation sensitive electronic excited states of tetracene congeners and their unconventional non-fluorescent behaviour, J. Chem. Sci., 131, 52 (2019) https://link.springer.com/article/10.1007/s12039-019-1626-5

3789 Yong Cui, Huifeng Yao, Jianqi Zhang, et al., Over 16% efficiency organic photovoltaic cells enabled by a chlorinated acceptor with increased open-circuit voltages, Nat. Commun., 10, 2515 (2019) https://www.nature.com/articles/s41467-019-10351-5

3790 Abdelilah Benallou, Said Kerraj, Habib El Alaoui El Abdallaoui, Hocine Garmes, Is the pericyclic transition structure of aza-Diels-Alder reaction aromatic? J. Mol. Graph. Model. (2019) https://www.sciencedirect.com/science/article/pii/S1093326319302554

3791 Bohan Yan, Liusong Chen, Hong Wang, et al., The interface effect between ZIXLIB crystal surface and C60: strong charge - transfer (CT) vs weak CT state, Chem. Phys. Lett. (2019) https://www.sciencedirect.com/science/article/pii/S0009261419304919

3792 Sasha Gazzari, Diego Cortés-Arriagada, Interaction of trivalent arsenic on different topologies of Fe-doped graphene nanosheets at water environments: A computational study, J. Mol. Liq. (2019) https://www.sciencedirect.com/science/article/pii/S0167732219306968

3793 Mohammad Khavani, Mohammad Izadyar, Mohammad Reza Housaindokht, RNA aptasensor based on gold nanoparticles for selective detection of neomycin B, molecular approach, J. Iran. Chem. Sci. (2019) https://link.springer.com/article/10.1007/s13738-019-01708-0

3794 Fei-peng Zhai, Hong-en Wei, Yi Liu, Feng-yun Hu, Theoretical explanation for the pharmaceutical incompatibility through the cooperativity effect of the drug–drug intermolecular interactions in the phenobarbital∙∙∙paracetamol∙∙∙H2O complex, J. Mol. Model., 25, 181 (2019) https://link.springer.com/article/10.1007/s00894-019-4060-1

3795 Zhu-Zhu Sun, Ping-Ping Sun, Shuai Feng, et al., Molecular design of D-π-D-typed hole-transporting materials for perovskite solar cells based on the π-conjugated cores, Syn. Metal., 254, 34 (2019) https://www.sciencedirect.com/science/article/pii/S0379677919302322

3796 A. Eşme, S.G. Sagdinc, Conformational, spectroscopic (FT-IR, FT-Raman, and UV-Vis), and molecular docking studies of N-(2-hydroxyethyl) succinimide, J. Mol. Struct., 1195, 451 (2019) https://www.sciencedirect.com/science/article/pii/S002228601930732X

3797 Gary W Breton, Lindsey O Davis, Kenneth L Martin, Thomas A Chambers, A Search for X-ray Crystallographic Evidence of n→π* Interactions in a Series of Substituted 2-(Dimethylamino)biphenyl-2’-carboxaldehydes, Crystal Growth & Design (2019) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.9b00322

3798 Yueying Chu, An-Ya Lo, Chao Wang, Feng Deng, Origin of High Selectivity of Dimethyl Ether Carbonylation in the Eight-membered Ring Channel of Mordenite Zeolite, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b01874

3799 Marina A Katkova, Galina Zabrodina, Grigory Zhigulin, et al., The first water-soluble polynuclear metallamacrocyclic Sr(II)-Cu(II) complex based on simple glycinehydroximate ligands, Dalton Trans. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/dt/c9dt01368g

3800 Hossein Farrokhpour, Maryam Ghandehari, A Theoretical Spectroscopic Study on the Au, Ag, Au/Ag, and Ag/Au Nanosurfaces and Their Cytosine/Nanosurface Complexes: UV, IR, and Charge Transfer SERS Spectra, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b00683

3801 Hélène P. A. Mercier, Ulf Breddemann, David S. Brock, Syntheses, Structures, and Bonding of NgF₂·CrOF₄, NgF₂·2CrOF₄ (Ng = Kr, Xe), and (CrOF₄)∞, Chem. Eur. J. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201902005

3802 Chun Gao, Shu-Xian Hu, Huixian Han, et al., Exploring the electronic structure and stability of HgF6: Exact 2-Component, Comput. Theor. Chem., 1160, 14 (2019) https://www.sciencedirect.com/science/article/pii/S2210271X19301641?via%3Dihub

3803 Lenka Matějová, Radek Fajgar, Olga Šolcová, Hybrid Membrane Process for Water Treatment Project Report 1.9.2011 – 31.12.2014, http://aquator.fi/wp-content/uploads/2019/04/Project-report_HYMEPRO.pdf#page=43

3804 Cem Burak Yildiz, Theoretical insights into stabilization of silicon and silicon-carbon mixed oxides: A mechanistic study, Inorg. Chim. Acta, 495, 118957 (2019) https://www.sciencedirect.com/science/article/pii/S0020169319305924

3805 Jing Wang, Yang Zhao, Jun Li, et al., Unveiling the electronic structures and ligation effect of the superatom-polymeric zirconium oxide clusters: a computational study, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp01870k

3806 Lin Zhou, Li Yang, Yanwen zhang, et al., Theoretical Study on the Mechanism and Chemoselectivity in Gold(I)-Catalyzed Cycloisomerization of β,β-Disubstituted Ortho-(alkynyl)styrenes, Org. Chem. Front. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/qo/c9qo00534j

3807 Mohammad Azama, Saud I. Al-Resayes, Mahboob Alam, et al., A new ladder-type dichloro(2,2-dimethyl-1,3-diaminopropane) copper complex: Synthesis, structural studies and selective sensing behavior towards a ketone molecule, Polyhedron (2019) https://www.sciencedirect.com/science/article/pii/S0277538719303912

3808 B. Mukesh, M. Chandra Sekhar, K. Chandra Sekhar Reddy, T. Sreekanth, Thermodynamic, DFT and Molecular dynamics studies of intermolecular interactions between 2-methoxyaniline and N- substituted amide mixtures, Chem. Data Collec. (2019) https://www.sciencedirect.com/science/article/pii/S2405830018302982

3809 Nan Gao, Yuanzuo Li, Remarkable Photostability of Blue Photosensitizer form Photoelectric Properties to molecular designed for Solar, DOI: 10.13140/RG.2.2.26201.98404

3810 Xin Yang, Jun Zou, Yifei Wang, et al., Role of Water in the Reaction Mechanism and endo/exo Selectivity of 1,3‐Dipolar Cycloadditions Elucidated by Quantum Chemistry and Machine Learning, Adv. Theory Simulat. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201900617%4010.1002/%28ISSN%292513-0390.hottopic-artificialintelligence

3811 Fengxiang Zhou, Yuan Liu, Zhaoxu Wang, Tian Lu, et al., New Type of Halogen Bond involving Multivalent Astatine: An Ab Initio Study, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp02406a

3812 M. Monajjemi, A Comparison of NH 5 2+ and CH 5 + Ions and Deuterated Variants of NHxD (5− x) 2+ : Real or Artefactual Rotation?, J. Struct. Chem., 60, 713 (2019) https://link.springer.com/article/10.1134/S0022476619050032

3813 Jiao Lv, Ling Wang, Zheng Sun, et al., Regulating PdC3/PtC3···thiophene interaction by small molecule doping (AgOTf, CuBr, CuI, CuBr2, PdCl2), Struct. Chem. (2019) https://link.springer.com/article/10.1007/s11224-019-01362-5

3814 Lei Wang, Meixia Xiao, Danghui Wang, Single crystal structure, hydrogen bonding interaction, charge transfer and thermal properties of a new guanidine derivative crystal: Phosphate bis-guanidinoacetate, J. Mol. Struct. (2019) https://www.sciencedirect.com/science/article/pii/S0022286019307586

3815 Li Li, Hua Yang, Xiaonan Li, et al., Re-understanding photoinduced charge transfer process of ammonium polyoxomolybdate, Dalton Trans. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/dt/c9dt02106j

3816 Mehdi Shakourian-Fard, Ganesh Kamath, Nazanin Taimoory, John F. Trant, Calcium-Ion Batteries: Identifying Ideal Electrolytes for Next Generation Energy Storage Using Computational Analysis, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b01655

3817 Martin Stöhr, Troy Van Voorhis, Alexandre Tkatchenko, Theory and practice of modeling van der Waals interactions in electronic-structure calculations, Chem. Soc. Rev. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cs/c9cs00060g

3818 Wei Ji, Chengqian Yuan, Priyadarshi Chakraborty, et al., Stoichiometry-controlled secondary structure transition of amyloid-derived supramolecular dipeptide co-assemblies, Commun. Chem., 2, 65 (2019) https://www.nature.com/articles/s42004-019-0170-z

3819 Etem Kose, Fehmi Bardak, Ahmet Atac, The investigation of fluorine substitution in difluoroanilines with focus on 2,6-difluoroaniline by spectroscopic methods, density functional theory approach, and molecular docking, J. Mol. Struct. (2019) https://www.sciencedirect.com/science/article/pii/S0022286019307604

3820 Melek Hajji, Hasan Mtiraoui, Nesrine Amiri, et al., Crystallographic and first‐principles density functional theory study on the structure, noncovalent interactions, and chemical reactivity of 1,5‐benzodiazepin‐2‐ones derivatives, Int. J. Quantum Chem. (2019) https://onlinelibrary.wiley.com/doi/10.1002/qua.26000

3821 Wenshuai Dai, Zhe Zhang, Yikui Du, Modulation of Conformational Preferences of Heteroaromatic Ethers and Amides through Protonation and Ionization: Charge Effect, ChemistryOPEN (2019) https://onlinelibrary.wiley.com/doi/10.1002/open.201900103

3822 Shahnaz S. Rohman, Chayanika Kashyap, Sabnam S. Ullah, et al., Revisiting ultra-weak metal-metal bonding, Chem. Phys. Lett., 730, 411 (2019) https://www.sciencedirect.com/science/article/pii/S000926141930497X

3823 Kai Wang, Chengxi Zhao, Shaohua Guo, et al., A coumarin-based near-infrared fluorescent probe with a large stokes shift for the sequential recognition of Ni2+ and CN−: Performance research and quantum calculation, J. Photochem. Photobiol. A, 382, 111943 (2019) https://www.sciencedirect.com/science/article/pii/S1010603019303739

3824 Hui Bai, Mengmeng Ma, Jianping Zuo, et al., Recyclable and superior selective CO2 adsorption of C4B32 and Ca@C4B32: A new category of perfect cubic heteroborospherenes, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp02380a#!divAbstract

3825 Yun Lin, Yuemeng Ji, Yixin Li, et al., Interaction between succinic acid and sulfuric acid–base clusters, Atmos. Chem. Phys., 19, 8003 (2019) https://www.atmos-chem-phys.net/19/8003/2019/

3826 Rafael Alcalde, Alberto Gutiérrez, Mert Atilhan, Santiago Aparicio, An experimental and theoretical investigation of the physicochemical properties on choline chloride – Lactic acid based natural deep eutectic solvent (NADES), J. Mol. Liq. (2019) https://www.sciencedirect.com/science/article/pii/S0167732217343830

3827 I.K. Petrushenko, K.B. Petrushenko, Physical adsorption of hydrogen molecules on single-walled carbon nanotubes and carbon-boron-nitrogen heteronanotubes: A comparative DFT study, Vacuum (2019) https://www.sciencedirect.com/science/article/pii/S0042207X19305901

3828 Bin Wang, Donghai Yu, Dongbo Zhao, et al., Nature and origin of γ-gauche effect in sulfoxides: A density functional theory and information-theoretic approach study, Chem. Phys. Lett., 730, 451 (2019) https://www.sciencedirect.com/science/article/pii/S0009261419305135

3829 DongniZhao, Sainan Song, Xiushen Ye, et al., New insight into the mechanism of LiPO2F2 on the interface of high-voltage cathode LiNi0.5Mn1.5O4 with truncated octahedral structure, Appl. Surf. Sci. (2019) https://www.sciencedirect.com/science/article/pii/S0169433219318550

3830 Zhang Yuan, Hongqiang Wang, Jin-Ting Ye, Yongqing Qiu, Redox-triggered Switch Based on Platinum(II) Acetylacetonate Complexes Bearing the Isomeric Donor−Acceptor Conjugation Ligand Showing High Second-Order Nonlinear Optical Response, New J. Chem. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/nj/c9nj02183c

3831 Shashikala Yalagi, Jagdish Tonannavar, Jayashree Tonannavar, DL-3-Aminoisobutyric acid: vibrational, NBO and AIM analysis of N–H⋯O bonded-zwitterionic dimer model, Heliyon, 5, e01933 (2019) https://www.sciencedirect.com/science/article/pii/S2405844019325162

3832 Xim Bokhimi, Atomic and Electronic Properties of a 155 H2S Cluster under Pressure, ACS Omega, 4, 10524 (2019) https://pubs.acs.org/doi/full/10.1021/acsomega.9b00705

3833 Zhencai Zhang, Fei Xu, Hongyan He, et al., Synthesis of High Molecular Weight Isosorbide-based Polycarbonates through Efficiently Activation of Endo-hydroxyl Groups by Ionic Liquid, Green Chem. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/gc/c9gc01500k

3834 Ruipeng Yan, Ranjing Zhu, Yifan Su, et al., Theoretical Study of Tetrel-Bonding Interactions between H3XF (X = Ge, Si) and Aromatic Ring Compounds, J. Adv. Phys. Chem. (2019) https://www.hanspub.org/journal/PaperInformation.aspx?paperID=30272

3835 Yongqing Li, Yu Zhao, Yunfan Yang, et al., Revelation solvent effects: excited state hydrogen bond and proton transfer of 2-(benzo[d]thiazol-2-yl)-3-methoxynaphthalen-1-ol, Org. Chem. Front. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/qo/c9qo00518h

3836 Chuang Yao, Yezi Yang, Lei Li, et al., Quad-Rotor-Shaped Non-Fullerene Electron Acceptor Materials Potential to Enhance the Photoelectric Performance of Organic Solar Cells, J. Mater. Chem. A (2019) https://pubs.rsc.org/en/content/articlehtml/2019/ta/c9ta04084f

3837 Zhiyan Ma, Weifang Han, Chunhua Ge, et al., Theoretical investigation on the interaction of benzazaborole derivatives with iodide: Structural, binding and fluorescence properties analysis, J. Mol. Graph. Model. (2019) https://www.sciencedirect.com/science/article/pii/S1093326319300725

3838 Tian Zhang, Fanze Meng, Lili Lin, et al., Theoretical study and experimental validation on the optical emission processes in “free” and “locked” pyrazine derivatives, Spectrochim. Acta A, 223, 117296 (2019) https://www.sciencedirect.com/science/article/pii/S1386142519306869

3839 Xue Sheng, Chao Qin, Bing Yang, et al., Metal cation saturation on montmorillonites facilitates the adsorption of DNA via cation bridging, Chemosphere (2019) https://www.sciencedirect.com/science/article/pii/S0045653519314006

3840 Shisheng Zhang, Tao Lin, Wei Chen, et al., Degradation kinetics, byproducts formation and estimated toxicity of metronidazole (MNZ) during chlor(am)ination, Chemosphere (2019) https://www.sciencedirect.com/science/article/pii/S0045653519313918

3841 Ashfaq Ur Rehman, Humaira Rafiq, Mueed Ur Rahman, et al., Gain-of-Function SHP2 E76Q Mutant Recusing Autoinhibition Mechanism Associated with Juvenile Myelomonocytic Leukemia, J. Chem. Inf. Model. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jcim.9b00353

3842 Zhengdan Zhu, Guimin Wang, Zhijian Xu, et al., Halogen Bonding in Differently Charged Complexes: Basic Profile, Essential Interaction Terms and Intrinsic σ-Hole , Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/Content/ArticleLanding/2019/CP/C9CP01379B

3843 Yitong Chen, Chao Xu, Bingjia Xu, et al., Chirality-Activated Mechanoluminescence from Aggregation-Induced Emission Enantiomers with High Contrast Mechanochromism and Force-Induced Delayed Fluorescence, Mater. Chem. Front. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/qm/c9qm00312f

3844 Xinming Li, Baoxin Zhang, Chaoxian Yan, et al., A fast and specific fluorescent probe for thioredoxin reductase that works via disulphide bond cleavage, Nature Commun., 10, 2745 (2019) https://www.nature.com/articles/s41467-019-10807-8

3845 Weixuan Zeng, Tao Zhou, Weimin Ning, et al., Realizing 22.5% External Quantum Efficiency for Solution‐Processed Thermally Activated Delayed‐Fluorescence OLEDs with Red Emission at 622 nm via a Synergistic Strategy of Molecular Engineering and Host Selection, Adv. Mater. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/adma.201901404

3846 Zhu-Zhu Sun, Shuai Feng, Chuantao Gu, et al., Probing effects of molecular conformation on the electronic and charge transport properties in two- and three-dimensional small molecule hole-transporting materials: A theoretical investigation, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp01986c

3847 Mohd Athar, Prakash C. Jha, DFT study of guest-responsive cooperative effects: Inclusion complexation of alcohols with calix[4]pyrrole, Monatshefte für Chemie - Chemical Monthly (2019) https://link.springer.com/article/10.1007/s00706-019-02436-0

3848 Siqi Feng, Ningjing Luo, Anwen Tang, et al., Phthalocyanine and Metal Phthalocyanines Adsorbed on Graphene: A Density Functional Study, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b11757

3849 Renato P. Orenha, Sergio E. Galembeck, How does the pH influences the Ru‐NO coordination compounds? Int. J. Quantum Chem. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.25999

3850 Pan An, Haiming Wu, Anthony M.S. Pembere, Zhixun Luo, A joint experimental and theoretical Raman study on the interactions of pyridine adsorbed on chemically pure Ag18 clusters, J. Raman Spectrosc. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/jrs.5653

3851 Svatopluk Zeman, Ning Liu, A new look on the electric spark sensitivity of nitramines, Defence Technol. (2019) https://www.sciencedirect.com/science/article/pii/S2214914719303149

3852 Kiran Shehzadi, Khurshid Ayub, Tariq Mahmood, Theoretical study on design of novel superalkalis doped graphdiyne: A new donor–acceptor (D-π-A) strategy for enhancing NLO response, Appl. Surf. Sci., 492, 255 (2019) https://www.sciencedirect.com/science/article/pii/S0169433219319476

3853 Seema S. Khemalapure, Vinay S. Katti, Chidanandayya S. Hiremath, et al., Spectroscopic (FT-IR, FT-Raman, NMR and UV-Vis), ELF, LOL, NBO, and Fukui function investigations on (5-bromo-benzofuran-3-yl)-acetic acid hydrazide (5BBAH): Experimental and theoretical approach, J. Mol. Stuct, 1196, 280 (2019) https://www.sciencedirect.com/science/article/pii/S0022286019308014

3854 Judith Caroline Ngo Nyobe, Laurent Gael Eyia Andiga, Désiré Bikele Mama, et al., A DFT Analysis on Antioxidant and Antiradical Activities from Anthraquinones Isolated from the Cameroonian Flora, J. Chem. (2019) https://www.hindawi.com/journals/jchem/2019/7684941/

3855 Yan-Zhen Zheng, Yu Zhou, Geng Deng, et al., The structure and hydrogen-bond behaviours of binary systems containing ionic liquid 1-butyl-3-methylimidazolium tetrafluoroborate and methanol/ethanol, Spectrochim. Acta A, 223, 117312 (2019) https://www.sciencedirect.com/science/article/pii/S1386142519307024

3856 Mariya A. Kryukova, Daniil M. Ivanov, Mikhail A. Kinzhalov, et al., Four‐Center Nodes: Supramolecular Synthons Based on Cyclic Halogen Bonding, Chem. Eur. J. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201902264

3857 Chuanhui Huang, Juncai Dong, Weiming Sun, et al., Coordination mode engineering in stacked-nanosheet metal–organic frameworks to enhance catalytic reactivity and structural robustness, Nat. Commun., 10, 2779 (2019) https://www.nature.com/articles/s41467-019-10547-9

3858 Xiaomei Wang, Xing Dai, Cen Shi, et al., A 3,2-Hydroxypyridinone-based Decorporation Agent that Removes Uranium from Bones In Vivo, Nat. Commun., 10, 2570 (2019) https://www.nature.com/articles/s41467-019-10276-z

3859 Suh-Miin Wang, Lee Muei Chng, Montha Meepripruk, Pek-Lan Toh, Vibrational Frequencies and Electronic Structures of 2-amino-1, 9-dihydro-9-[(2-hydroxuethoxy) methyl]-6H-purin-6-one using Density Functional Theory Method, International Symposium on Green & Sustainable Technology (2019) https://research.kpru.ac.th/research2/pages/filere/1556083617.pdf

3860 SERGIO HENRIQUE DIAS MARQUES FARIA, INVESTIGAÇÕES QTAIM DE PROPRIEDADES ESPECTROSCÓPICAS E REATIVIDADES QUÍMICAS, Dissertation of UNIVERSIDADE ESTADUAL DE CAMPINAS INSTITUTO DE QUÍMICA (2019) http://repositorio.unicamp.br/bitstream/REPOSIP/334265/1/Faria_SergioHenriqueDiasMarques_D.pdf

3861 Synthesis and Characterization of Heterobimetallic Carbonyl Clusters with Direct Au‐Fe and Au···Au Interactions supported by N‐Heterocyclic Carbene and Phosphine Ligands, Eur. J. Inorg. Chem. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/ejic.201900537

3862 Stefano Borocci, Felice Grandinetti, Nico Sanna, et al., Noncovalent Complexes of the Noble‐Gas Atoms: Analyzing the Transition from Physical to Chemical Interactions, J. Comput. Chem. (2019) https://onlinelibrary.wiley.com/doi/10.1002/jcc.26010

3863 Mu Li, Feiyun Sun, Wentao Shang, et al., Theoretical studies of perfluorochemicals (PFCs) adsorption mechanism on the carbonaceous surface, Chemosphere, 235, 606 (2019) https://www.sciencedirect.com/science/article/pii/S0045653519314328

3864 Gang Zhao, Chunlin He, Dheeraj Kumar, 1,3,5-Triiodo-2,4,6-trinitrobenzene (TITNB) from benzene: Balancing performance and high thermal stability of functional energetic materials, Chem. Eng. J., 378, 122119 (2019) https://www.sciencedirect.com/science/article/pii/S138589471931513X

3865 Wei Li, Wenhui Ren, Zhi Chen, et al., Theoretical design of porphyrin dyes with electron-deficit heterocycles towards near-IR light sensitization in dye-sensitized solar cells, Solar Energy., 188, 742 (2019) https://www.sciencedirect.com/science/article/pii/S0038092X1930636X

3866 Hui Zhang, Songsong Liu, Changzhe Zhang, The mechanism of the excited-state proton transfer of Salicylaldehyde azine and 2,2'-[1,4-Phenylenebis{(E)- nitrilomethylidyne}] bisphenol: Via single or double proton transfer, Spectrochim. Acta A, 223, 117321 (2019) https://www.sciencedirect.com/science/article/pii/S1386142519307115

3867 Yongqiang Lu, Chuchu Jiang, Xiulan Li, JianSong, A DFT/TDDFT Investigation on Structure–Photophysical Properties Relationship of Phenothiazine Derivatives with Substitutions on C-3/N-10 Sites, Comput. Theor. Chem. (2019) https://www.sciencedirect.com/science/article/pii/S2210271X19302063

3868 Tetiana Kharandiuk, Eman J. Hussien, Joseph Cameron, et al., Non-covalent close contacts in fluorinated thiophene-phenylene-thiophene conjugated units: understanding the nature and dominance of O···H versus S···F and O···F interactions towards the control of polymer conformation, Chem. Mater. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.9b01886

3869 Dinh Quy Huong, Tran Duong, Pham Cam Nam, Experimental and theoretical study of corrosion inhibition performance of N-phenylthiourea for mild steel in hydrochloric acid and sodium chloride solution, J. Mol. Model., 25, 204 (2019) https://link.springer.com/article/10.1007/s00894-019-4084-6

3870 Chuan-Ding Dong, Stefan Schumacher, Molecular Doping of PCPDT-BT Copolymers: Comparison of Molecular Complexes with and Without Integer Charge Transfer, ChemRxiv (2019) https://chemrxiv.org/articles/Molecular_Doping_of_PCPDT-BT_Copolymers_Comparison_of_Molecular_Complexes_with_and_Without_Integer_Charge_Transfer/8332490

3871 Siyu Chen, Lee Blaney, Ping Chen, et al., Ozonation of the 5-fluorouracil anticancer drug and its prodrug capecitabine: Reaction kinetics, oxidation mechanisms, and residual toxicity, Front. Environ. Sci. Eng., 13, 59 (2019) https://link.springer.com/article/10.1007/s11783-019-1143-2

3872 Yiying Yang, Yanhong Liu, Rongxiu Zhu, et al., Theoretical Insight into the Mechanism and Origin of Divergent Reactivity in Synthesis of Benzo-Heterocycles from o-Alkynylbenzamides Catalyzed by Gold and Platinum Complexes, J. Org. Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.joc.9b01441

3873 Nithya Mohan, Sreejith S. S., P.M. Sabura Begum, M.R. Prathapachandra Kurup, A modern approach for the sensing of aqueous Al(III) ion by Ni(II) Salen‐type Schiff base complexes, Appl. Organomet. Chem. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/aoc.5064

3874 Vitor S. Duarte, Giulio D. C. D’Oliveira, Jean M. F. Custodio, et al., Experimental and molecular modeling study of a novel arylsulfonamide chalcone, J. Mol. Model., 25, 208 (2019) https://link.springer.com/article/10.1007/s00894-019-4082-8

3875 Daniel Beckett, Tarick J. El-Baba, Kevin Gilbert, et al., Untangling Hydrogen Bond Networks with Ion Mobility Spectrometry and Quantum Chemical Calculations: A Case Study on H+XPGG, J. Phys. Chem. B (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.9b03803

3876 Chayanika Kashyap, Shahnaz S. Rohman, Sabnam S. Ullah, Ankur K.Guha, Exploring the Reactivity of Carbene Supported Diboraanthracene Towards Dihydrogen Activation, Polyhedron (2019) https://www.sciencedirect.com/science/article/pii/S0277538719304541

3877 Zhiyuan Ding, Pin Gao, Ming Lu, et al., Solvent effects on the geometry, electronic structure, and bonding style of Zn(N5)2: A theoretical study, J. Chin. Chem. Soc. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/jccs.201900205

3878 Qi Huang, Zhicheng Guo, Longyu Liao, et al., Customization of molecular structure to modulate the crystal packing style of energetic materials, Mol. Syst. Des. Eng. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/me/c9me00051h

3879 Duanhui Si, Xuedan Song, Heming Zhang, et al., Exploration of the basic reactant in CO2 photoreduction: New insights from photophysics and photochemistry, J. Photochem. Photobiol. A (2019) https://www.sciencedirect.com/science/article/pii/S1010603019305635

3880 Michal Michalski, Agnieszka J. Gordon, Slawomir Berski, The nature of the T=T double bond (T = B, Al, Ga, In) in dialumene and its derivatives: topological study of the electron localization function (ELF), J. Mol. Model., 25, 211 (2019) https://link.springer.com/article/10.1007/s00894-019-4075-7

3881 Wanlin Cai, Ancong Zhao, Kai Ren, et al., Understanding the Mechanisms of White Light Emission of a Tetradentate Pt Complex in Various Surrounding Environments, . Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b04217

3882 Junxia Yang, Yan Zhang, Yongsheng Yang, Ying Xue, Elucidating the origin of selectivity of [3 + 2]-cycloaddition reactions between thioketone and carbohydrate-derived nitrones by the DFT, J. Mol. Model., 25, 209 (2019) https://link.springer.com/article/10.1007/s00894-019-4104-6

3883 Lanqin Chai, Ling Zhou, Hong-Bin Zhang, et al., Antimicrobial activities of self-assembled copper(II), nickel(II), and cobalt(III) complexes combined with crystallographic, spectroscopic, DFT calculations and Hirshfeld surfaces analysis, New J. Chem. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/nj/c9nj01920k

3884 Zhang Zhang, Lei Zhang, Ling He, et al., Is It Always Chemical When Amino Groups Come Across CO2? Anion-Anion Interaction Induced Inhibition of Chemical Adsorption, J. Phys. Chem. B (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.9b03210

3885 Cong Liu, Fenyun Yi, Dong Shu, et al., In-situ N/S Co-doping three-dimensional succulent-like hierarchical carbon assisted by supramolecular polymerization for high-performance supercapacitors, Electrochim. Acta (2019) https://www.sciencedirect.com/science/article/pii/S0013468619313283

3886 Maha S. Almutairi, K. Jayasheela, S. Periandy, et al., Structural, spectroscopic, Hirshfeld surface and charge distribution analysis of 3-(1H-imidazole-1-yl)-1-phenylpropan-1-ol complemented by molecular docking predictions: An integrated experimental and computational approach, J. Mol. Struct., 1196, 578 (2019) https://www.sciencedirect.com/science/article/pii/S0022286019308373

3887 Wenhui Feng, Ping’an Li, Haiya Sun, et al., Linkage dependence of charge separated lifetime in small donor-acceptor dyads system, J. Mol. Struct., 1196, 604 (2019) https://www.sciencedirect.com/science/article/pii/S0022286019308403

3888 Meiqiu Dong, Juntian Wu, Xinrui Miao, et al., Bromine Substituent Position Triggered Halogen versus Hydrogen Bond in 2D Self-Assembly of Fluorenone Derivatives, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b04779

3889 Lei Yang, Cheng‐Zhu Yin, Mohamad Akbar Ali, et al., Theoretical Studies on Novel Gridspiroarenes: Structures, noncovalent interactions and reorganization energies, Chin. J. Chem. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/cjoc.201900229

3890 Yu-Long Jin, Lin Liu, Yu-Jie Wang, et al., Mechanistic Study on the Dominant Promotion Effect of Al-/Ti-/Zr-modifications over the VOx/SiO2 UHMWPE Catalysts, Chin. J. Polym. Sci. (2019) https://link.springer.com/article/10.1007/s10118-019-2295-z

3891 Majid Monajjemi, Molecular vibration of dopamine neurotransmitter: a relation between its normal modes and harmonic notes, Biointer. Res. Appl. Chem., 9, 3956 (2019) https://doi.org/10.33263/BRIAC93.956962

3892 Xian Cheng, Jian-Liang Zhou, Zi-Qi Shi, et al., Ammonium Fluoride-induced Stabilization for Anion Attachment Mass Spectrometry: Facilitating the Pseudotargeted Profiling of Bile Acids Submetabolome, Anal. Chim. Acta (2019) https://www.sciencedirect.com/science/article/pii/S0003267019307986

3893 Ziyi Liu, Zhifang Chai, Dongqi Wang, The folding equilibria of enterobactin enantiomers and their interaction with actinides, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp01656b

3894 Wen‐Cheng Chen, Bin Huang, Shao‐Fei Ni, et al., Deep‐Red/Near‐Infrared Electroluminescence from Single‐Component Charge‐Transfer Complex via Thermally Activated Delayed Fluorescence Channel, Adv. Funct. Mater. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/adfm.201903112

3895 Liezel L. Estrella, Dong Hee Kim, Theoretical design and characterization of NIR porphyrin-based sensitizers for applications in dye-sensitized solar cells, Solar Energy, 188, 1031 (2019) https://www.sciencedirect.com/science/article/pii/S0038092X19306188

3896 Shaojie Wu, Wenhui Zhang, Le Qi, et al., Investigation on 4-amino-5-substituent-1,2,4-triazole-3-thione Schiff bases an antifungal drug by characterization (spectroscopic, XRD), biological activities, molecular docking studies and electrostatic potential (ESP), J. Mol. Struct. (2019) https://www.sciencedirect.com/science/article/pii/S0022286019308476

3897 Sayan Maity, Achim Gelessus, Vangelis Daskalakis, Ulrich Kleinekathöfer, On a Chlorophyll-Caroteinoid Coupling in LHCII, Chem. Phys. (2019) https://www.sciencedirect.com/science/article/pii/S0301010419306342

3898 Hao Ma, Songlin Liu, Naiqing Zheng, et al., Frequency Shifts in Surface-Enhanced Raman Spectroscopy-Based Immunoassays: Mechanistic Insights and Application in Protein Carbonylation Detection, Anal. Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.9b02640

3899 Lei Liu, Bingqing Sun, Yueyuan Mao, Ran Ding, Electron Transfer and Intersystem Crossing Triggered Fluorescence Quenching Detection of Mercury Ion, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp02879j

3900 Zahra Kazemi, Reza Ghiasi, Saeid Jamehbozorgi, The interaction of 5-fluorouracil with graphene in presence of external electric field: a theoretical investigation, Adsorption (2019) https://link.springer.com/article/10.1007/s10450-019-00140-3

3901 Jiguang Du, Gang Jiang, Adsorption of actinide ion complexes on C60O: An all-electron ZORA-DFT-D3 study, Spectro. Chim. Acta A, 223, 117375 (2019) https://www.sciencedirect.com/science/article/pii/S1386142519307656

3902 Lei Liu, Bingqing Sun, Jiancheng Pen, et al., Reconsider the fluorescence properties of 5-ASA and its sensing mechanism for iodide ion, Spectro. Chim. Acta A, 223, 117369 (2019) https://www.sciencedirect.com/science/article/pii/S1386142519307590

3903 Qingqing Jia, Hai‐Bei Li, Mo Luo, Jingjing Wang, Effects of Electronic Structure of Adjacent Carbon on the Strength of C─F⋯H─F Organofluorine Hydrogen Bonds, J. Comput. Chem. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.26022

3904 Yutai Qi, Zhe Tang, Hongbin Zhan, et al., A new interpretation of the ESIPT mechanism of 2-(benzimidazol-2-yl)-3-hydroxychromone derivatives, Spectro. Chim. Acta A (2019) https://www.sciencedirect.com/science/article/pii/S1386142519307498

3905 Chaofan Sun, Xing Su, Qiao Zhou, Ying Shi, Regularly tuning the ESIPT reactions of 3-hydroxychromone-based derivatives by the functional group substitutions, Org. Chem. Front. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/qo/c9qo00722a

3906 I.K. Petrushenko, K.B. Petrushenko, Hydrogen physisorption on nitrogen-doped graphene and graphene-like boron nitride-carbon heterostructures: a DFT study, Surf. Interfaces (2019) https://www.sciencedirect.com/science/article/pii/S2468023019301452

3907 Masoud Arabieh, Zahra Moghaddaszadeh, Mohammad Reza Toosi, Mehran Lagzian, Enhancing the interaction between CO and single layer black phosphorous via transition metals impurities and external electric field: a theoretical study, Res. Chem. Intermediat. (2019) https://link.springer.com/article/10.1007/s11164-019-03921-1

3908 Chen Zhu, Huifeng Yue, Bholanath Maity, et al., A multicomponent synthesis of stereodefined olefins via nickel catalysis and single electron/triplet energy transfer, Nat. Catal. (2019) https://www.nature.com/articles/s41929-019-0311-x

3909 Milos Rankovic, Jan Chalabala, Mateusz Zawadzki, et al., Dissociative ionization dynamics of dielectric gas C3F7CN, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp02188d

3910 Cuihong Sun, Baoen Xu, Liqiang Lv, Shaowen Zhang, Theoretical investigation on the reaction mechanism and kinetics of Criegee Intermediate with ethylene and acetylene , Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp02644d#!divAbstract

3911 Zhibin Qu, Fei Sun, Jihui Gao, A new insight into the role of coal adsorbed water in low-temperature oxidation: Enhanced·OH radical generation, Combust. Flame, 208, 27 (2019) https://www.sciencedirect.com/science/article/pii/S0010218019302767

3912 Lili Tian, Yuangang Xu, Qiuhan Lin, New syntheses of energetic cyclo‐pentazolate salts, Chem. Asian. J. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/asia.201900776

3913 Xing Lu, Shuaifeng Hu, Wangqiang Shen, et al., Crystallographic and Theoretical Investigations of Er2@C2n (2n = 82, 84, 86): Indication of Distance‐Dependent Metal‐Metal Bonding Nature, Chem. Eur. J. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201902321

3914 Zeyu Liu, Tian Lu, Shugui Hua, Yi Yu, Aromaticity of Hückel and Möbius Topologies involved in Conformation Conversion of Macrocyclic [32]Octaphyrin(1.0.1.0.1.0.1.0): Refined Evidences from Multiple Visual Criteria, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b06302

3915 Andong Xia, Xinmiao Niu, Prabhat Gautam, et al., Intramolecular Charge Transfer and Solvation Dynamics of Push-Pull Dyes with Different pi-Conjugated Linkers, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp02559f

3916 Ting‐Ting You, Nan Yang, Ying‐Qi Shu, Peng‐Gang Yin, A DFT study on graphene‐based surface‐enhanced Raman spectroscopy of Benzenedithiol adsorbed on gold/graphene, J. Raman Spectrosc. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/jrs.5673

3917 Yang Shen, Xiang Li, Jinting Ye, Yongqing Qiu, A DFT study on second-order NLO properties of bis-cyclometalated Iridium(III) complexes with chelating dicarbene auxiliary ligands, Comput. Theor. Chem. (2019) https://www.sciencedirect.com/science/article/pii/S2210271X19302294

3918 Lixia Kang, Zheng Sun, Lingpeng Meng, Xiaoyan Li, Aromaticity Analysis of Fused Heterometallacycles Containing M-M(M=Cr, Mo and W) Quintuple Bond, Chem. Phys. Lett. (2019) https://www.sciencedirect.com/science/article/pii/S0009261419305718

3919 Hajime Torii, Correlation between the partially charge-transfer and covalent nature of halogen bonding with the THz and IR spectral changes, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp02747e

3920 Cui Wang, Qun-Yan Wu, Xiang-He Kong, et al., Theoretical Insights into the Selective Extraction of Americium(III) over Europium(III) with Dithioamide-Based Ligands, Inorg. Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.9b01200

3921 Rongbao Liao, Ying Geng, Min Li, et al., Strong fluorescence of a complex based on 2,2-dipyridyl derivative----An experimental and theoretical investigation, J. Lumin., 215, 116611 (2019) https://www.sciencedirect.com/science/article/pii/S0022231319309275

3922 Hassan Hashemzadeh, Heidar Raissi, Loading and release of anticancer drug from phosphorene as a template material with high efficient carrier: From vacuum to cell membrane, J. Mol. Liq., 291, 111346 (2019) https://www.sciencedirect.com/science/article/pii/S0167732219306920

3923 Ludmila E.Campos, Francisco M.Garibotto, Emilio Angelina, et al., Searching New Structural Scaffolds for BRAF Inhibitors. An Integrative Study using theoretical and experimental techniques, Bioorg. Chem. (2019) https://www.sciencedirect.com/science/article/pii/S0045206819305322

3924 Leila Saedi, Mohammad Dodangi, Arefeh Mohammadpanaardakan, Mitra Eghtedari, Superalkali–Superhalogen Complexes as Versatile Materials for Hydrogen Storage: A Theoretical Study, J. Clust. Sci. (2019) https://link.springer.com/article/10.1007/s10876-019-01618-4

3925 Raza ullah shah Bacha, Yan-Ting Bi, Li-Chun Xuan, Qing-Jiang Pan, Inverse Trans Influence in Low-Valence Actinide–Group 10 Metal Complexes of Phosphinoaryl Oxides: A Theoretical Study via Tuning Metals and Donor Ligands, Inorg. Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.9b01193

3926 Mikhail Miroshnikov, Keiko Kato, Ganguli Babu, et al., Made From Henna! A Fast Charging, High Capacity, and Recyclable Tetrakislawsone Cathode Material for Lithium-ion Batteries, ACS Sustainable Chem. Eng. (2019) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.9b01800

3927 Jingyi Wu, Donghai Yu, Siyuan Liu, et al., Is It Possible to Determine Oxidation States for Atoms in Molecules Using Density-Based Quantities? An Information-Theoretic Approach and Conceptual Density Functional Theory Study, J. Phys. Chem. A (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b05054

3928 Yutai Qi, Meiheng Lu, Yi Wang, et al., Theoretical study of ESIPT mechanism of 3-hydroxylflavone derivatives:Solvation Effect and the Importance of TICT for Its Dual Fluorescence Properties, Org. Chem. Front. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/qo/c9qo00634f

3929 Weijie Chi, Jie Chen, Qinglong Qiao, et al., Revealing the switching mechanisms of an OFF-ON-OFF fluorescent logic gate system, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp01401b

3930 Guo Li, Shaohui Zheng, Exploring the effects of axial halogen substitutions of boron subphthalocyanines on their performance in BsubPC/C60 organic solar cells: A DFT/TDDFT-based computational study, New J. Chem. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/nj/c9nj02180a

3931 Yanwei Li, Yue Yue, Hongxia Zhang, et al., Harnessing fluoroacetate dehalogenase for defluorination of fluorocarboxylic acids: in silico and in vitro approach, Environ. Int., 131, 104999 (2019) https://www.sciencedirect.com/science/article/pii/S0160412019317222

3932 Hao Dong, Jinfeng Zhao, Huan Yang, Yujun Zheng, The determinant of ESIPT mechanism by structure designed for symmetrical and unsymmetrical molecules, ACS Appl. Bio Mater (2019) https://pubs.acs.org/doi/abs/10.1021/acsabm.9b00477

3933 ShaoAn Wang, WeiHao Chen, MingLun Syue, et al., Rapid relaxation pathway of the excited state of linear merocyanines in solutions, J. Chin. Chem. Soc. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/jccs.201900121

3934 Ming-Yue Sui, Zi-Rui Yang, Yun Geng, et al., Non‐Fullerene Acceptors for Organic Photovoltaics: From Conformation Effect to Power Conversion Efficiencies Prediction, Solar RRL (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/solr.201900258

3935 Тупикина Елена Юрьевна, ЯМР и ИК диагностика геометрии, энергии и электронного строения комплексов с водородной связью, dissertation of St. Petersburg State University (2019), https://disser.spbu.ru/files/2019/disser_tupikina.pdf

3936 Bishwajit Ganguly, Anusuya Saha, Mrinal Kanti Si, A new strategy to generate Super and Hyper Acids with simple organic molecules exploiting σ-hole interaction, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp03881g

3937 Mengzhou Yang, Haiming Wu, Benben Huang, Zhixun Luo, Cluster-π Interactions Cause Size-Selective Reactivity of Cationic Silver Clusters with Acetylene: The Distinctive Ag7+[C2H2], J. Phys. Chem. A (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b06502

3938 Ling Wang, Chiara Deriu, Wensong Wu, et al., Surface‐enhanced Raman spectroscopy, Raman, and density functional theoretical analyses of fentanyl and six analogs, J. Raman Spectrosc. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/jrs.5656

3939 Ze Yin, Yajun Tian, Peng Gao, et al., Photodegradation mechanism and genetic toxicity of bezafibrate by Pd/g-C3N4 catalysts under simulated solar light irradiation: The role of active species, Chem. Eng. J. (2019) https://www.sciencedirect.com/science/article/pii/S1385894719316882

3940 Zhuozhi Ouyang, Chen Yang, Guining Lu, et al., Chromate(VI)-induced homogeneous oxidation and photolysis of aqueous tetracycline: Kinetics and mechanism, Chem. Eng. J. (2019) https://www.sciencedirect.com/science/article/pii/S1385894719316705

3941 Xinrui Zhang, Xianghe Kong, Liyong Yuan, et al., Coordination of Eu(III) with 1,10-Phenanthroline-2,9-dicarboxamide Derivatives: A Combined Study by MS, TRLIF, and DFT, Inorg. Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.9b01400

3942 Andong Xia, wei zhang, Hongwei Song, et al., The Importance of Conformational Change in Excited States for Efficient Thermally Activated Delayed Fluorescence, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b03867

3943 Adebayo A. Adeniyi, Jeanet Conradie, A theoretical investigation of the fragment interaction and nonlinear optical and electronic properties of tris(β-diketonato)iron(III) complexes, Struct. Chem. (2019) https://link.springer.com/article/10.1007/s11224-019-01388-9

3944 Tanja Keškić, Božidar Čobeljić, Maja Gruden, et al., What is the nature of interactions of BF4¯, NO3¯ and ClO4¯ to Cu(II) complexes with Girard's T hydrazine? When can binuclear complexes be formed? Crystal Growth & Design (2019) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.9b00760

3945 Xuezhu Xiao, Xiaofang Cao, Dongbo Zhao, et al., Quantification of Molecular Basicity for Amines: a Combined Conceptual Density Functional Theory and Information-Theoretic Approach Study, Acta Physico-Chimica Sinica (2019) http://www.whxb.pku.edu.cn/EN/10.3866/PKU.WHXB201906034

3946 Yue Zhao, Jia-Tong Cui, Ming Wang, et al., Dinitrogen Fixation and Reduction by Ta3N3H0,1− Cluster Anions at Room Temperature: Hydrogen-Assisted Enhancement of Reactivity, J. Am. Chem. Soc. (2019) https://pubs.acs.org/doi/abs/10.1021/jacs.9b03168

3947 Chunchen Liu, Yong Ni, Xuefeng Lu, et al., Global Aromaticity in Macrocyclic Polyradicaloids: Hückel’s Rule or Baird’s Rule? Acc. Chem. Res. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.accounts.9b00257

3948 Debing Pu, Xiaoning Li, Jing Lin, et al., Triterpenoids from Ganoderma gibbosum: A Class of Sensitizers of FLC-Resistant Candida albicans to Fluconazole, J. Nat. Prod. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jnatprod.9b00148

3949 William Borley, Brandon Watson, Yakov P. Nizhnik, et al., Complexes of Diiodine with Heteroaromatic N-oxides:Effects of Halogen-Bond Acceptors in Halogen Bonding, J. Phys. Chem. A (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b05549

3950 Yan Chen, Yongzhe Piao, Xia Feng, et al., Excited state intramolecular proton transfer (ESIPT) luminescence mechanism for 4-N,N-diethylamino-3-hydroxyflavone in propylene carbonate, acetonitrile and the mixed solvents, Spectrochim. Acta A (2019) https://www.sciencedirect.com/science/article/pii/S1386142519308066

3951 Zohra Lachtar, Abdelmalek Khorief Nacereddine, Abdelhafid Djerourou, Understanding the origin of the enantioselectivity and the mechanism of the asymmetric reduction of ketimine generated from acetophenone with oxazaborolidine catalyst, Struct. Chem. (2019) https://link.springer.com/article/10.1007/s11224-019-01400-2

3952 Yixiang Bao, Jun Huang, Giovanni Cagnetta, Gang Yu, Removal of F–53B as PFOS alternative in chrome plating wastewater by UV/Sulfite reduction, Water Res. 9 (2019) https://link.springer.com/article/10.1007/s11224-019-01400-2

3953 Samireh Gohari, Ladan Edjlali, Esmail Vessally, et al., Toward simple model for the production of lithium phthalocyanine (LiPc) nanoflake through hydrogen transfer processes, Comput. Theor. Chem. (2019) https://www.sciencedirect.com/science/article/pii/S2210271X19302439

3954 Gergana Gocheva, Nikolay Petkov, Andrea Garcia Luri, Tautomerism in folic acid: Combined molecular modelling and NMR study, J. Mol. Liq., 292, 111392 (2019) https://www.sciencedirect.com/science/article/pii/S0167732219333252

3955 Youming Dong, Minling Gao, Zhengguo Song, Weiwen Qiu, Adsorption mechanism of As(III) on polytetrafluoroethylene particles of different sizes, Environ. Pollut. (2019) https://www.sciencedirect.com/science/article/pii/S0269749119322870

3956 Pradeep R. Varadwaj, Arpita Varadwaj, Helder M. Marques, C70 Fullerene Cage as a Novel Catalyst for Efficient Proton Transfer Reactions between Small Molecules: A Theoretical study, Sci. Rep., 10650 (2019) https://www.nature.com/articles/s41598-019-46725-4

3957 Changming Nie, Peng Tao, Study on Geometric Structures and Bonding Interactions for Trisulfides of Actinide AnS3 (An=Pa-Pu) by DFT Method, Univ. South China (2019) http://nhqks.cnjournals.com/zr/ch/reader/view_abstract.aspx?flag=2&file_no=201903140000002&journal_id=nhdxxbzr

3958 Hamid Reza Ghenaatian, Mehdi Shakourian-Fard, Ganesh Kamath, The effect of sulfur and nitrogen/sulfur co-doping in graphene surface on the adsorption of toxic heavy metals (Cd, Hg, Pb), J. Mater. Sci. (2019) https://link.springer.com/article/10.1007/s10853-019-03791-3

3959 Mohammad Zafar, Rongala Ramalakshmi, Kriti Pathak, Five‐Membered Ruthenacycles: Ligand‐Assisted Alkyne Insertion into 1,3‐N,S‐chelated Ruthenium Borate Species, Eur. J. Chem. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201902663

3960 Guo-Jun Kang, Shuai He, Hai-Yan Cheng, Xue-Feng Ren, Enhanced Intramolecular Charge Transfer of Organic Dyes Containing Hydantoin Donor: A DFT Study, J. Photochem. Photobiol. A (2019) https://www.sciencedirect.com/science/article/pii/S1010603019303247

3961 Yuzhi Song, Songsong Liu, Jiajun Lu, et al., Investigation of the substituent effect on the excited state intramolecular proton transfer of 3-hydroxychromone, Chin. Phys. B (2019) https://iopscience.iop.org/article/10.1088/1674-1056/ab3434/meta

3962 Jian Zhang, Xiu Li, Intramolecular hydrogen bonding, π-π stacking interactions, and substituent effects of 8-hydroxyquinoline derivative supermolecular structures: a theoretical study, J. Mol. Model., 25, 241 (2019) https://link.springer.com/article/10.1007/s00894-019-4140-2

3963 Shargina Beegum, Y. Sheena Mary, Y. Shyma Mary, et al., Exploring the detailed spectroscopic characteristics, chemical and biological activity of two cyanopyrazine-2-carboxamide derivatives using experimental and theoretical tools, Spectrochim. Acta A (2019) https://www.sciencedirect.com/science/article/pii/S1386142519308042

3964 Jyoti Rani, Hatem M. Titi, Ranjan Patra, Porphyrin’s Ring Current as a Driving Force for Halogen Bond Interactions: A Computational Study, ChemRxiv (2019) https://chemrxiv.org/articles/Porphyrin_s_Ring_Current_as_a_Driving_Force_for_Halogen_Bond_Interactions_A_Computational_Study/8866397/1

3965 Kaikai Liu, Hongliang Xin, Minghan Han, Elucidation of key factors in nickel-diphosphines catalyzed isomerization of 2-methyl-3-butenenitrile, J. Catal., 377, 13 (2019) https://www.sciencedirect.com/science/article/pii/S0021951719303264

3966 Souad Jorio, Mohammed Salah, Hassna Abou El Makarim, Mohammed Tabyaoui, Reactivity Indices related to DFT Theory, the Electron Localization Function (ELF) and Non-Covalent Interactions (NCI) Calculations in the Formation of the non-Halogenated Pyruvic Esters in Solution, Mediterranean J. Chem., 8, 476 (2019) http://ojs.medjbio.com/index.php/medjchem/article/view/930

3967 Roxana M. del Castillo, Alan Miralrio, Citlalli Rios, Roberto Salcedo, Organometallic complexes of carbon nanotori, J. Mol. Model., 25, 239 (2019) https://link.springer.com/article/10.1007/s00894-019-4118-0

3968 Qungui Wang, Zhaoyi Zeng, Xiangrong Chen, et al., Rational design non-fullerene acceptor-based high efficiency BHJ polymer solar cells through theoretical investigations, J. Photochem. Photobiol. A (2019) https://www.sciencedirect.com/science/article/pii/S101060301930677X

3969 Hong-Jing Liang, Xin Fan, Shuang Feng, et al., Quantum interference of multi-orbital effects in high-harmonic spectra from aligned carbon dioxide and nitrous oxide, Chin. Phys. B (2019) https://iopscience.iop.org/article/10.1088/1674-1056/ab3438/meta

3970 Hong-Jing Liang, Xin Fan, Shuang Feng, et al., Resolving multi-orbital effects on high harmonic generation from aligned N2 molecules in linearly and elliptically polarized intense laser fields, Chin. Phys. B (2019) https://iopscience.iop.org/article/10.1088/1674-1056/ab3440/meta

3971 Manzoor Hussain, Xuedan Song Shaheen Shah, Ce Hao, TD-DFT insights into the sensing potential of the luminescent covalent organic framework for indoor pollutant formaldehyde, Spectrochim. Acta A (2019) https://www.sciencedirect.com/science/article/pii/S1386142519308224

3972 Diego Cortés-Arriagada, Alejandro Toro-Labbé, Improving As(III) adsorption on graphene based surfaces: impact of chemical doping, Phys. Chem. Chem. Phys., 17, 12056 (2015) https://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp01313e

3973 Kang Zheng, Ao Li, Weiwei Wu, et al., Preparation, characterization, in vitro and in vivo evaluation of metronidazole–gallic acid cocrystal: A combined experimental and theoretical investigation, J. Mol. Struct., 1197, 727 (2019) https://www.sciencedirect.com/science/article/pii/S0022286019309469

3974 Hangchen Li, Min Hua, Xuhai Pan, et al., The reaction pathway analysis of phosphoric acid with the active radicals: a new insight of the fire-extinguishing mechanism of ABC dry powder, J. Mol. Model., 25, 255 (2019) https://link.springer.com/article/10.1007/s00894-019-4136-y

3975 Donghai Yu, Thijs Stuyver, Chunying Rong, et al., Global and Local Aromaticity of Acenes from the Information-Theoretic Approach in Density Functional Reactivity Theory, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp01623f

3976 Fengcai Li, Guanglong Zhang, Shuwei Xia, Liangmin Yu, Host-guest interactions accompanying the cationic nitrogen heterocyclic guests encapsulation within pillar[5]arene: A theoretical research, J. Mol. Struct. (2019) https://www.sciencedirect.com/science/article/pii/S0022286019309536

3977 Mohammad Khavani, Mohammad Izadyar, Mohammad Reza Housaindokht, A molecular approach on the ability of functionalized gold nanoparticles for selective sensing of Hg2+, J. Mol. Liq., 292, 111461 (2019) https://www.sciencedirect.com/science/article/pii/S0167732219329939

3978 Wen-zhi Luo, Guang-hui Chen, Song-tao Xiao, et al., The enzyme-like catalytic hydrogen abstraction reaction mechanisms of cyclic hydrocarbons with magnesium-diluted Fe-MOF-74, RSC Adv., 9, 23622 (2019) https://pubs.rsc.org/en/content/articlehtml/2019/ra/c9ra04495g

3979 Ling Pei, Da-Zhi Li, Li-Juan Zhang, Theoretical insights into the hydrogen bonding interaction in the complexation of epinephrine with uracil, J. Mol. Model., 25, 252 (2019) https://link.springer.com/article/10.1007/s00894-019-4123-3

3980 Juan Wang, Lorenzo Spada, Junhua Chen, et al., The unexplored world of cycloalkene‐water complexes: primary and assisting interactions unraveled by experimental and computational spectroscopy, Angew Chem. Int. Ed. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.201906977

3981 Regla Ayala, Agustín Galindo, A QTAIM and DFT study of the dizinc bond in non-symmetric [CpZn2Ln] complexes, J. Organomet. Chem., 898, 120878 (2019) https://www.sciencedirect.com/science/article/pii/S0022328X19303213

3982 Lin Yu Wu, Jin Feng Li, Ru Fang Zhao, et al., Exploring the structure, bonding and stability of noble gas compound promoted by superhalogens. A case study on HNgMX3 (Ng=Ar-Rn, M=Be-Ca, X=F-Br), Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp03788h

3983 Besma Hamdi, Aycha Jellali, Najla Karâaa, Houcine Ghalla, Synthesis, characterization, DFT calculations, electric and dielectric properties of (C6H10(NH3)2) CdCl4 H2O organic-inorganic hybrid compound, J. Mol. Struct. (2019) https://www.sciencedirect.com/science/article/pii/S0022286019309780

3984 Zongqing Chi, Tong Yan, Qingzhong Li, Steve Scheiner, Violation of Electrostatic Rules: Shifting Balance between Pnicogen Bond and Lone Pair-π Interaction Tuned by Substituents, J. Phys. Chem. A (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b06864

3985 Hasnain Sajid, Khurshid Ayub, Tariq Mahmood, A comprehensive DFT study on sensing abilities of cyclic oligothiophenes (nCT), New J. Chem. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/nj/c9nj01894h

3986 Shuang Xu, Jiawen Zhao, Qianqian Yu, et al., Effect of natural organic matter model compounds on the structure memory effect of different layered double hydroxides, ACS Earth Space Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acsearthspacechem.9b00175

3987 Elisa Alloa, Vincenzo Grande, Rishat Dilmurat, et al., Resonance Raman study of the J-type aggregation process of a water soluble perylene bisimide, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp01874c

3988 Panaghiotis Karamanis, Nickolas D Charistos, Michael P Sigalas, Michel Rérat, Polyaromatic Systems Combining Increasing Optical Gaps and Amplified Nonlinear Optical Properties. A Comprehensive Theoretical Study on B3N3 Doped Nanographene, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b05543

3989 Zhen Wei, Minjie Li, Wencong Lu, Theoretical Study of High-Efficiency Organic Dyes with Different Electron-Withdrawing Groups Based on R6 Toward Dye-Sensitized Solar Cells, Acta Phys. -Chim. Sin. (2020) http://www.whxb.pku.edu.cn/EN/10.3866/PKU.WHXB201905084

3990 Yujing Jin, Jing-Ai Qiao, Chang Liu, et al., Charge Transfer and Delocalization in Ladder-Type Fused Bithiophene Imide Oligomers, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b04228

3991 Xiaofei Wang, Yuanzuo Li, Peng Song, et al., Second-Order Nonlinear Optical Switch Manipulation of Photosensitive Layer by an External Electric Field Coupled with Graphene Quantum Dots, J. Phys. Chem. A (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b05249

3992 Karel Škoch, Jiří Schulz, Ivana Císařová, Petr Štěpnička, Pd(II) Complexes with Chelating Phosphinoferrocene Diaminocarbene Ligands: Synthesis, Characterization, and Catalytic Use in Pd-Catalyzed Borylation of Aryl Bromides, Organometallics (2019) https://pubs.acs.org/doi/full/10.1021/acs.organomet.9b00398

3993 Yi Wu, Yuting Wu, Xuchu Lv, et al., A sensitive sensing platform for acetaminophen based on palladium and multi-walled carbon nanotube composites and electrochemical detection mechanism, Mater. Chem. Phys. (2019) https://www.sciencedirect.com/science/article/pii/S025405841930776X

3994 Kuntao Huang, Hongquan Fu, Wen Shi, et al., Competitive adsorption on single-atom catalysts: Mechanistic insights into the aerobic oxidation of alcohols over CoNC, J. Catal., 377, 283 (2019) https://www.sciencedirect.com/science/article/pii/S0021951719302994

3995 Shuang-fei Zhu, Qiang Gan, Changgen Feng, Multimolecular Complexes of CL-20 with Nitropyrazole Derivatives: Geometric, Electronic Structure, and Stability, ACS Omega (2019) https://pubs.acs.org/doi/full/10.1021/acsomega.9b01595

3996 Hongfang Li, Shuang Liu, Baolei Dong, et al., Production of a specific monoclonal antibody and a sensitive immunoassay for the detection of diphacinone in biological samples, Anal. Bioanal. Chem. (2019) https://link.springer.com/article/10.1007/s00216-019-02051-2

3997 ANIK SEN, Axel Groβ, Does involving additional linker always increase the efficiency of an organic dye for p-type dye sensitized solar cells? ACS Appl. Energy Mater (2019) https://pubs.acs.org/doi/10.1021/acsaem.9b00973

3998 Yifan Jiang, Mohsen Taheri, Gangqiang Yu, et al., Experiments, Modeling, and Simulation of CO2 Dehydration by Ionic Liquid, Triethylene Glycol, and Their Binary Mixtures, Ind. Eng. Chem. Res. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.9b02540

3999 Qianxin Zhang, Cuiwen Tan, Xiaoshan Zheng, et al., Dual metal-free polymer reactive sites for the efficient degradation of diclofenac by visible lightdriven oxygen reduction to superoxide radical and hydrogen peroxide, Environ. Sci.: Nano, 6, 2577 (2019) https://pubs.rsc.org/en/content/articlelanding/2019/EN/C9EN00482C

4000 Gabriel Nicholas Jun Hao Wee, Proazaphosphatrane and Bench-Stable Carbon-Based Lewis Acids in Frustrated Lewis Pair Chemistry, Master dissertation of University of Toronto (2019), https://tspace.library.utoronto.ca/bitstream/1807/96115/1/Wee_Gabriel_N_201906_MSc_thesis.pdf

4001 Akilan Rajamani, Vinnarasi Saravanan, Subramaniam Vijayakumar, Ramasamy Shankar, Modeling of Si-B-N Sheets and Derivatives as a Potential Sorbent Material for the Adsorption of Li+ Ion and CO2 Gas Molecule, ACS Omega (2019) https://pubs.acs.org/doi/full/10.1021/acsomega.9b01354

4002 Xin Ying Li, Xue Cao, Theoretical investigation on interactions of H2 absorption to CuXe cations I and II, Eur. Phys. J. D, 73, 166 (2019) https://link.springer.com/article/10.1140/epjd/e2019-100079-6

4003 Piotr Matczak, Grzegorz Mlostoń, Wolfgang Weigand, Ferrocenyl hetaryl thioketones: A computational study of their conformational stability, Int. J. Quantum Chem. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.26033

4004 Ju Xie, Chao Shen, Huizhong Shi, Theoretical prediction of structures and inclusion properties of heteroatom-bridged pillar[n]arenes, Struct. Chem. (2019) https://link.springer.com/article/10.1007/s11224-019-01409-7

4005 Hanwen Chang, Yongbao Xu, Lingshan Lv, et al., Computational study on C1- versus C3-regioselectivity in Pd(II)-catalyzed olefination/dearomatization of 2-naphthyl ureas, Mol. Catal., 477, 110540 (2019) https://www.sciencedirect.com/science/article/pii/S2468823119303839

4006 Yang Wang, Yu Lan, Mechanism and origin of diastereoselectivity of N-heterocyclic carbene-catalyzed cross-benzoin reaction: A DFT study, Chin. Chem. Lett. (2019) https://www.sciencedirect.com/science/article/pii/S1001841719304838

4007 Naveen Kosar, Tariq Mahmood, Khurshid Ayub, et al., Doping superalkali on Zn12O12 nanocage constitutes a superior approach to fabricate stable and high-performance nonlinear optical materials, Optics Laser Technol., 120, 105753 (2019) https://www.sciencedirect.com/science/article/pii/S0030399219305821

4008 Saeideh Ebrahimiasl, Pavel A. Melnikov, Majid Hamzehloo, et al., New lithium-electride design: Material properties of Lin@porphyrin, Mater. Res. Express (2019) https://iopscience.iop.org/article/10.1088/2053-1591/ab3955/meta

4009 Qi Wang, Xiaolu Yin, Wenjuan Lu, et al., Removal of platinum (IV) from hydrochloric acid medium with OMImT: Theoretical and experimental evidences for a neutral complexing mechanism, J. Mol. Liq. (2019) https://www.sciencedirect.com/science/article/pii/S0167732219331721

4010 Deepali Sharma, Thishana Singh, A DFT study of polyaniline/ZnO nanocomposite as a photocatalyst for the reduction of methylene blue dye, J. Mol. Liq. (2019) https://www.sciencedirect.com/science/article/pii/S0167732219319063

4011 Yong-Xin Gu, Qiao-Zhi Li, Pei Zhao, Xiang Zhao, Encapsulation of Monometal Uranium into Fullerenes C2n (2n = 70–74): Important Ionic U4+C2n4– Characters and Covalent U-Cage Bonding Interactions, Inorg. Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.8b03079

4012 Adsorption and dissociation of H2 on Al4Sim (m = 2, 3, and 4) clusters, Environ. Prog. Sustain. (2019) https://aiche.onlinelibrary.wiley.com/doi/full/10.1002/ep.13337

4013 Jia Wang, Zheng Sun, Qingzhong Li, Xiaoyan Li, Comparative study of 1:1 Lewis acid–base adducts between Cp2M(L)H (M = V, Nb, Ta; L = CO, C2H4, P(CH3)3) and BF3/AlF3, Theor. Chem. Acc. (2019) https://link.springer.com/article/10.1007/s00214-019-2493-3

4014 I.K. Petrushenko, K.B. Petrushenko, Absorption properties of a BODIPY-curved graphene nanoflake system: A theoretical investigation, Spectrochim. Acta A (2019) https://www.sciencedirect.com/science/article/pii/S1386142519308558

4015 Dhrubajyoti Majumdar, Dhiraj Das, S.S. Sreejith, et al., Synthesis, characterizations and single crystal structure of di-nuclear azido-bridged Cd(II) coordination polymer with Schiff base precursor (H2LpentOMe): DFT, fluorescence, solvatochromism and in vitro antimicrobial assay, Inorg. Chim. Acta., 496, 119069 (2019) https://www.sciencedirect.com/science/article/pii/S0020169319308485

4016 Liang Song, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju, Uncovering the action of ethanol controlled crystallization of 3,4-bis(3-nitrofurazan-4-yl)furoxan crystal: A molecular dynamics study, J. Mol. Graph. Model. (2019) https://www.sciencedirect.com/science/article/pii/S1093326319304681

4017 Zhaoyang Ju, Yuxuan Zhang, Tingting Zhao, et al., The Mechanism of Glucose-Fructose Isomerization over Aluminum-based Catalysts in Methanol Media, ACS Sustainable Chem. Eng. (2019) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.9b03241

4018 Pradeep Risikrishna Varadwaj, Arpita Varadwaj, Helder Marques, Preston J. MacDougall, The Chalcogen bond: Can it be Formed by Oxygen? Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp03783g

4019 Qiuyun Mao, Yun-Jie Pang, Xichen Li, et al., Theoretical Study of the Mechanisms of Two Copper Water Oxidation Electro-catalysts with Bipyridine Ligands, ACS Catal. (2019) https://pubs.acs.org/doi/abs/10.1021/acscatal.9b01022

4020 Miao Zhao, Yang Xiao, Yan Qiao, Mechanistic Insights and Origin of Chemoselectivity for S–O bond Cleavage in Dinitrobenzenesulfonic Carbamates, New J. Chem. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/nj/c9nj03770e

4021 James X. Mao, Peter Kroll, Kevin A. Schug, Vacuum ultraviolet absorbance of alkanes: an experimental and theoretical investigation, Struct. Chem. (2019) https://link.springer.com/article/10.1007/s11224-019-01412-y

4022 Siyu Jin, Bole Chen, Xiao-Yu Kuang, et al., Structural evolution and electronic properties of medium-sized boron clusters doped with scandium, J. Phys.-Condens. Mat. (2019) https://iopscience.iop.org/article/10.1088/1361-648X/ab3b2b/meta

4023 Chongping Song, yanan Chen, Jiaqi Li, et al., Unraveling the marked differences of the phosphorescence efficiencies of blue-emitting iridium complexes with isomerized phenyltriazole ligands, Inorg. Chem. Front. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/qi/c9qi00844f

4024 Jing Li, Bo-Ting Yang, Ying Yu, et al., Influence of Br substituent position at the carbazole on spin-orbit coupling element matrix, Chem. Phys. (2019) https://www.sciencedirect.com/science/article/pii/S0301010419308638

4025 Xiaoshuo Liu, Zhengyang Gao, Cheng Wang, et al., Hg0 oxidation and SO3, Pb0, PbO, PbCl2 and As2O3 adsorption by graphene-based bimetallic catalyst ((Fe,Co)@N-GN): A DFT study, Appl. Surf. Sci., 496, 143686 (2019) https://www.sciencedirect.com/science/article/pii/S0169433219324833

4026 Xiangxiang Meng, Jing Li, Yini Zuo, et al., Theoretical Study on Asymmetric [2 + 2] Cycloaddition of an Alkynone with a Cyclic Enol Silyl Ether Catalyzed by a Chiral N,N′-Dioxide-Zn(II) Complex, Organometallics (2019) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.9b00299

4027 Qin Zhu, Lu Lin, Alvi Muhammad Rouf, Jun Zhu, Reaction Mechanisms on Unusual 1,2‐Migrations of N‐Heterocyclic Carbene‐Ligated Transition Metal Complexes, Chem. Asian J. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/asia.201900895

4028 Haibei Huang, Yuxiang Bu, The Effect of Paramagnetic Open-Shell Gadolinium (III) Texaphyrin on its Kinetics and Electronic Structures in Fluorescence and Phosphorescence Emission States, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b05453

4029 Patrick Carr, Computational and Spectroscopic Investigations of Intermolecular Interactions in Clusters, UWSpace. (2019) http://hdl.handle.net/10012/14890

4030 Pan An, Rajini Anumula, Chaonan Cui, et al., A facile method to synthesize water-soluble Pd8 nanoclusters unraveling the catalytic mechanism of p-nitrophenol to p-aminophenol, Nano Res. (2019) https://link.springer.com/article/10.1007/s12274-019-2491-8

4031 Jie Zhang, Suoping Peng, Yucong Wei, Shaohui Zheng, A theoretical study of the absorption spectra of electron-deficient pentacene derivatives using DFT and TDDFT, Spectrochim. Acta A (2019) https://www.sciencedirect.com/science/article/pii/S1386142519308704

4032 Azizolla Beheshti, Elham Sadat Mousavifard, Siamak Noorizadeh, et al., Impact of cyanide co-ligand to convert crystal structure of pyrazole-based copper coordination compounds from a dinuclear to a polymeric structure and DFT calculations of [Cu2(tpmp)X2] (X = Cl and I), Inorg. Chim. Acta, 497, 119082 (2019) https://www.sciencedirect.com/science/article/pii/S0020169319307273

4033 Andrey Yasko, Edward Khamitov, Elena Kuzmina, Vladimir Kolosnitsyn, Evaluation of Changes in Bond Parameters in Sulfolane Under the Influence of Electron Donating Substituents, ECS Meeting Abstracts (2019) http://ma.ecsdl.org/content/MA2019-02/45/2111.abstract

4034 Ravinder Pawar, Venkatesan Subramanian, Hydrogen bonding interaction of N5H with water: A First Principle Calculations, Comput. Theor. Chem. (2019) https://www.sciencedirect.com/science/article/pii/S2210271X19302555

4035 Ekaterina A. Kostenko, Sergey V. Baykov, Alexander S. Novikov, Vadim P. Boyarskiy, Nucleophilic properties of the positively charged metal center in the solid state structure of Palladium(II)-Terpyridine complex, J. Mol. Struct. (2019) https://www.sciencedirect.com/science/article/pii/S0022286019310488

4036 Bing Yang, Chao Qin, Xiaojie Hu, et al., Enzymatic degradation of extracellular DNA exposed to chlorpyrifos and chlorpyrifos-methyl in an aqueous system, Environ. Int., 132, 105087 (2019) https://www.sciencedirect.com/science/article/pii/S0160412019316150

4037 Glaucio Régis Nagurniak, Carina de Souza Teixeira Peraça, Renato Pereira Orenha, et al., The Double-Bond Elucidation for the Arsagermene with a Tricoordinate Germanium Center: A Theoretical Survey, https://pubs.rsc.org/en/content/articlelanding/2019/nj/c9nj03091c

4038 Michal Michalski, Agnieszka J. Gordon, Slawomir Berski, Topological analysis of the electron localisation function (ELF) applied to the electronic structure of oxaziridine: the nature of N-O bond, Struct. Chem. (2019) https://link.springer.com/article/10.1007/s11224-019-01407-9

4039 Huanhuan Li, Ye Tao, Yibin Zhi, et al., Evoking Non-bonding S-π Interaction by Aryl Phosphine Sulfide for Selectively Enhanced Electronic Property of Organic Semiconductors, Chem. Eng. J. (2019) https://www.sciencedirect.com/science/article/pii/S1385894719319655

4040 Sayyed Mahdi Hosseini, Mehran Ghiaci, Hossein Farrokhpour, The adsorption of small size Pd clusters on a g-C3N4 quantum dot: DFT and TD-DFT study, Mater. Res. Exp. (2019) https://iopscience.iop.org/article/10.1088/2053-1591/ab3cbd/meta

4041 Xiaoyan Li, Ling Sun, Qiaochu Zhang, et al., Mechanism and Substituent Effects of Benzene Arylation via a Phenyl Cation Strategy: A Density Functional Theory Study, ChemCatChem (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/cctc.201901120

4042 Gou-Tao Huang, Jen-Shiang K. Yu, Analyses on Molecular Properties of the Diamidinate CrI−CrI Complex by Multireference and DFT Approaches, J. Phys. Chem. A (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b04423

4043 Chengyun He, Xiaoling Liu, Zhaojing Jiang, et al., Interaction Mechanism of Flavonoids and α-Glucosidase: Experimental and Molecular Modelling Studies, Foods, 8, 355 (2019) https://www.mdpi.com/2304-8158/8/9/355

4044 Yupeng Tang, Yanfei Zhao, Gaofeng Wang, Nan Li, M(C6H6R)2 (R = BH, Be; M = Cr, Mo, W): Transition-metal sandwich complexes with η7-coordination borepin and beryllepin: A DFT study, Comput. Theor. Chem. (2019) https://www.sciencedirect.com/science/article/pii/S2210271X19302579

4045 Debolina Paul, Jyotirmoy Deb, Utpal Sarkar, Chemical reactivity profile and bonding nature of cadmium chalcogenides fullerene, J. Indian Chem. Soc., 96, 837 (2019) https://www.researchgate.net/profile/Jyotirmoy_Deb2/publication/334987920_Special_Issue_on_Theoretical_and_Computational_Chemistry_Chemical_reactivity_profile_and_bonding_nature_of_cadmium_chalcogenides_fullerene/links/5d490e5ca6fdcc370a7f9021/Special-Issue-on-Theoretical-and-Computational-Chemistry-Chemical-reactivity-profile-and-bonding-nature-of-cadmium-chalcogenides-fullerene.pdf

4046 Yao‐Xiao Zhao, Meng‐Yang Li, Yi‐Ming Xiong, et al., Pivotal Role of Nonmetal Atoms in the Stabilities, Geometries, Electronic Structures, and Isoelectronic Chemistry of Sc3X@C80 (X = C, N, and O), J. Comput. Chem. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.26049

4047 Fangfang Zhou, Jinshu Wang, Yuping Zhang, et al., Theoretical studies on the bond strength and electron density characteristics in multiple hydrogen bonded arrays, J. Mol. Graph. Model. (2019) https://www.sciencedirect.com/science/article/pii/S1093326319305042

4048 Ebrahim Nemati-Kande, Mahdi Abbasi, Mohsen Doust Mohammadi, DFT studies on the interactions of pristine, Al and Ga-doped boron nitride nanosheets with CH3X (X=F, Cl and Br), J. Mol. Struct. (2019) https://www.sciencedirect.com/science/article/pii/S0022286019310531

4049 Rui Wei, Xiuting Chen, Yu Gong, End-On Oxygen-Bound Sulfur Monoxide Complex of Titanium Oxyfluoride, Inorg. Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.9b01880

4050 Shuang Huang, Baozhu Yang, Shiping Luo, A theoretical study on spectroscopic properties and quantum yields of chiral-at-metal cyclometalated Pt(II) complexes, J. Mol. Struct., 1199, 126975 (2020) https://www.sciencedirect.com/science/article/pii/S002228601931066X

4051 Ivan Shtepliuk, Mikhail Vagin, Rositsa Yakimova, Insights into the Electrochemical Behavior of Mercury on Graphene/SiC Electrodes, C, 5, 51 (2019) https://www.mdpi.com/2311-5629/5/3/51

4052 Simplicio González-Montiel, César Ignacio Sandoval-Chávez, OscarMuñoz-Granados, et al., C–Hortho•••Pd interactions in palladium complexes derived from tetrasulfur-difluorinated ligands. Experimental, computational and catalytic studies, Polyhedron (2019) https://www.sciencedirect.com/science/article/pii/S0277538719305455

4053 Yu Huang, Rengui Xiao, Zhiming Ma, Weichen Zhu, Developing Dual‐graphite Batteries with Pure 1‐Ethyl‐3‐methylimidazolium Trifluoromethanesulfonate Ionic Liquid as the Electrolyte, ChemElectroChem (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/celc.201901171

4054 Chensen Li, Jian Hu, Kohji Tashiro, et al., Synthesis and Cyclization‐Induced Charge Transfer of Rectangular Bisterthiophenesiloxanes, Chem. Eur. J. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201903462

4055 Adebayo A. Adeniyi, Jeanet Conradie, Electronic effect of β‐diketonato ligands on the redox potential of fac and mer tris(β‐diketonato) iron(III) complexes: A density functional theory study and molecular electrostatic potential analysis, Int. J. Quantum Chem. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.26036

4056 Caleb J. Tatebe, EXPANSION OF LOW- AND MID-VALENT ORGANOMETALLIC URANIUM CHEMISTRY, Doctor of Philosophy disertation of Purdue University (2019) https://hammer.figshare.com/articles/Expansion_of_Low-_and_Mid-Valent_Organometallic_Uranium_Chemistry/8244512/files/15371654.pdf

4057 Nuha Wazzan, Kamal A. Soliman, W. S. Abdel Halim, Theoretical study of gallium nitride nanocage as a carrier for 5-fluorouracil anticancer drug, J. Mol. Model., 25, 265 (2019) https://link.springer.com/article/10.1007/s00894-019-4147-8

4058 Xiao-Hong Li, Cong Zhang, Xue-Hai Ju, Theoretical screening of bistriazole-derived energetic salts with high energetic properties and low sensitivity, RSC Adv., 9, 26442 (2019) https://pubs.rsc.org/en/content/articlehtml/2019/ra/c9ra05141d

4059 Yongli Shen, Kangjuan Yin, Zihui Xiao, Theoretical Insight into Single-Atom Catalytic Mechanism of CeO2 Supported Ag Catalyst in CO Oxidation, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp03201k

4060 Mohd Shavez, Juri Goswami, Aditya N. Panda, Effect of fluorination of the donor unit on the properties of benzodithiophene-triazole based donor-acceptor systems for polymer solar cells: A computational investigation, Comput. Theor. Chem. (2019) https://www.sciencedirect.com/science/article/pii/S2210271X19302592

4061 Mehmet Fatih Kaya, Özgür Alver, Cemal Parlak, Ponnadurai Ramasami, Theoretical insight of alpha amino acid phenylalanine adsorption on pristine and decorated fullerenes, Main Group Metal Chem. (2019) https://www.degruyter.com/view/j/mgmc.2019.42.issue-1/mgmc-2019-0015/mgmc-2019-0015.xml

4062 Yaoyao Feng, Yuefei Wang, Jiaxing Zhang, et al., Self‐Assembly of Ferrocene Peptides: A Nonheme Strategy to Construct a Peroxidase Mimic, Adv. Mater. Interf. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/admi.201901082

4063 Chan Zou, Chunbo Wang, Edward Anthony, The effect of CO on the transformation of arsenic species: A quantum chemistry study, Energy, 187, 116024 (2019) https://www.sciencedirect.com/science/article/pii/S0360544219317189

4064 Tian Zhang, Sai Chu, Lili Lin, et al., Substitution induced tunable emission of an airplane-like pyrene-based fluorophore: First-principles study, Chem. Phys. Lett., 734, 136726 (2019) https://www.sciencedirect.com/science/article/pii/S0009261419307079

4065 César Barrales-Martínez, Soledad Gutiérrez-Oliva, The effect of heteroatoms in carbonaceous surfaces: computational analysis of H chemisorption onto a PANH and Si-doped PAH, Monthly Notices of the Royal Astronomical Society, stz2352 (2019) https://doi.org/10.1093/mnras/stz2352

4066 Sulakshana V. Athare, Shridhar P. Gejji, Hydrogen Bonding versus H−H Interactions in Pillar[n]arenes, ChemistrySelect (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/slct.201901984

4067 J.L. Trenzado, A. Gutiérrez, R. Alcalde, Insights on [BMIM][BF4] and [BMIM][PF6] ionic liquids and their binary mixtures with acetone and acetonitrile, J. Mol. Liq. (2019) https://www.sciencedirect.com/science/article/pii/S0167732219331009
4068 Dandan Chen, Yuhao Dou, Qin Tang, et al., New insight on the combined effects of hydrothermal treatment and FeSO4/Ca(ClO)2 oxidation for sludge dewaterability improvement: From experimental to theoretical investigation, Fuel Proc. Technol., 197, 106196 (2019) https://www.sciencedirect.com/science/article/pii/S0378382019304060

4069 Man Chen, Li-Ding Wang, Yue Wang, et al., The facile synthesis of homoleptic phenylpyridazine iridium(III) complexes and their application in high efficiency OLEDs, Org. Elect. (2019) https://www.sciencedirect.com/science/article/pii/S1566119919304586

4070 R. Praveena, K. Anbazhakan, and K. Sadasivam, Local orbital locator analysis of isomeric compounds of luteolin and apigenin, AIP Conf. Proceed., 2142, 190001, (2019) https://aip.scitation.org/doi/abs/10.1063/1.5122633

4071 R. Pino-Ríos, E. Chigo-Anota, E.Shakerzadeh, G.Cárdenas-Jirón, B12N12 cluster as a collector of noble gases: A quantum chemical study, Physica E (2019) https://www.sciencedirect.com/science/article/pii/S1386947719306769

4072 Mojgan Ayoubi‐Chianeh, Mohamad Z. Kassaee, Silicon photosensitizers in cancer therapy: Theoretical studies on novel 5‐methoxypsoralens, J. Phys. Org. Chem. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/poc.4007

4073 Xiao-Ting Chang, Ying Li, Jia-Yuan Liu, et al., Noble Gas Insertion Compounds of Hydrogenated and Lithiated Hyperhalogens, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp01284b

4074 Fuli Zhang, Huiqing Guo, Ying Liu, et al., Theoretical study on desulfurization mechanisms of a coal-based model compound 2-methylthiophene during pyrolysis under inert and oxidative atmospheres, Fuel, 257, 116028 (2019) https://www.sciencedirect.com/science/article/pii/S0016236119313821

4075 Jing Cui, Xueying Zhang, Lingpeng Meng, et al., Coinage Metal Dimers as the Noncovalent Interaction Acceptors: Study of the σ-lump Interactions, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp03686e

4076 Surjit Bhai, Bishwajit Ganguly, Role of backbones on the interaction of metal ions with deoxyribonucleic acid and peptide nucleic acid: A DFT study, J. Mol. Graph. Model. (2019) https://www.sciencedirect.com/science/article/pii/S109332631930292X

4077 Zhengyang Gao, Ge Yan, Mingliang Zhao, et al., Theoretical insights into the stability of perovskite clusters by studying water adsorption on (CH3NH3)4SnI6, Sol. Energ. Mat. Sol. C., 202, 110126 (2019) https://www.sciencedirect.com/science/article/pii/S0927024819304556

4078 S.G.Jebastin Andrews, S.Benita Jeba Silviya, Nattamai S.P.Bhuvanesh, et al., Crystal structure and evaluating C–H⋯π (aryl/chelate) interactions in bis(2-{[(2-hydroxyethyl)imino]-methyl}-4,6-diiodophenolato)-palladium(II) Schiff base complex derived from (E)-2-(((2-hydroxyethyl)imino)methyl)-4,6-diiodophenol, Inorg. Chim. Acta (2019) https://www.sciencedirect.com/science/article/pii/S0020169319309454

4079 Mohammad Khavani, Mohammad Izadyar, Mohammad Reza Housaindokht, Theoretical Design and Experimental Study on the Gold Nanoparticles Based Colorimetric Aptasensors for Detection of Neomycin B, Sensor. Actuat. B-Chem. (2019) https://www.sciencedirect.com/science/article/pii/S0925400519311463

4080 Chongping Song, Jiaqi Li, Zhixiang Wang, et al., Towards deep‐blue phosphorescence: molecular design and property prediction of iridium complexes with pyridinylphosphinate ancillary ligand, Appl. Organomet. Chem. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/aoc.5167

4081 Kerry Wrighton-Araneda, René Ruby-Figueroa, Humberto Estay, Diego Cortés-Arriagada, Interaction of H2O with (CuS)n,(Cu2S)n, and (ZnS)n small clusters (n= 1–4, 6): relation to the aggregation characteristics of metal sulfides at aqueous solutions, J. Mol. Model., 25, 291 (2019) https://link.springer.com/article/10.1007/s00894-019-4161-x

4082 Warispreet Singh, Derek J. Quinn, Thomas S. Moody, Meilan Huang, et al., Reaction Mechanism of Histone Demethylation in αKG-Dependent Non-Heme Iron Enzymes, J. Phys. Chem. B (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.9b06064

4083 Natarajan Sathiyamoorthy Venkataramanan, Ambigapathy Suvitha, Yoshuyuki Kawazoe, Unraveling the binding nature of hexane with quinone functionalized pillar[5]quinone: a computational study, J. Incl. Phenom. Macro. (2019) https://link.springer.com/article/10.1007/s10847-019-00945-3

4084 Anastasiia M.Afanasenko, Alexander S.Novikov, Tatiana G.Chulkova, et al., Intermolecular interactions-photophysical properties relationships in phenanthrene-9,10-dicarbonitrile assemblies, J. Mol. Struct. (2019) https://www.sciencedirect.com/science/article/pii/S0022286019308701

4085 Pablo Pinacho, Juan Carlos Lopez, Zbigniew Kisiel, Susana Blanco, The Structure of Butyl Carbamate and of Its Water Complex in the Gas Phase, J. Phys. Chem. A (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b06638

4086 Xiaoxiang Wang, Shirun Wang, Fangfang Pan, et al., Cationic Iridium Complexes with 5-Phenyl-1H-1,2,4-triazole Type Cyclometalating Ligands: Toward Blue-Shifted Emission, Inorg. Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.9b01433

4087 Diego Cortés-Arriagada, Andy Mella, Performance of doped graphene nanoadsorbents with first-row transition metals (ScZn) for the adsorption of water-soluble trivalent arsenicals: A DFT study, J. Mol. Liq. (2019) https://www.sciencedirect.com/science/article/abs/pii/S0167732219331411

4088 Lixiaosong Du, Shaohua Jin, Yucun Liu, et al., Theoretical study on the weak interaction and energy performance of nitroformate salts and nitroformate-based propellant formulations, J. Mol. Model., 25, 285 (2019) https://link.springer.com/article/10.1007/s00894-019-4164-7

4089 Jianguang Feng, Qian Guo, Haiying Liu, et al., Theoretical insights into tunable optical and electronic properties of graphene quantum dots through phosphorization, Carbon (2019) https://www.sciencedirect.com/science/article/pii/S000862231930908X

4090 A.Panuszko, P.Bruździak, M.Śmiechowski, et al., DMSO hydration redefined: unraveling the hydrophobic hydration of solutes with a mixed hydrophilic–hydrophobic characteristic, J. Mol. Liq. (2019) https://www.sciencedirect.com/science/article/pii/S0167732219320987

4091 Nenad R. Filipović, Predrag Ristić, Goran Janjić, et al., Silver-based monomer and coordination polymer with organic thiocyanate ligand: structural, computational and antiproliferative activity study, Polyhedron (2019) https://www.sciencedirect.com/science/article/pii/S0277538719305625

4092 Zishang Jia, Hongdi Pang, Hui Li, Xueye Wang, A density functional theory study on complexation processes and intermolecular interactions of triptycene-derived oxacalixarenes, Theor. Chem. Acc., 138, 113 (2019) https://link.springer.com/article/10.1007/s00214-019-2502-6

4093 Anthuan Ferino-Pérez, Juan José Gamboa-Carballoa, Ronald Ranguin, et al., Evaluation of the molecular inclusion process of β-hexachlorocyclohexane in cyclodextrins, RSC Adv., 9, 27484 (2019) https://pubs.rsc.org/en/content/articlelanding/2019/RA/C9RA04431K

4094 Yin-Feng Wang, Jia Li, Jiangen Huang, et al., Long-Range Charge Transfer Driven by External Electric Field in Alkalides M-LCaL- M (M = Li or Na, L = All-Cis 1,2,3,4,5,6-Hexafluorocyclohexane): Facially Polarized Janus-type Second Order Nonlinear Molecular Optical Switches, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b06200

4095 Jorge Luiz Sônego Milani, Werbersonde Almeida Bezerra, Ana Karoline Silva Mendanha Valdo, et al., Zinc complexes with 1,2-disubstituted benzimidazole ligands: experimental and theoretical studies in the catalytic cycloaddition of CO2 with epoxides, Polyhedron (2019) https://www.sciencedirect.com/science/article/pii/S0277538719305649

4096 Zhi-Dan Sun, Jiang-Shan Zhao, Zheng Mei, Xue-Hai Ju, Theoretical study of nitrogen cation modified aromatics containing thiophene as π-linker for p-type photosensitizers, J. Mol. Model., 25, 300 (2019) https://link.springer.com/article/10.1007/s00894-019-4179-0

4097 Yin-Feng Wang, Tian Qin, JIangen Huang, et al., Hopping of Li@AR (AR = Benzene and Naphthalene) between Electride and Lithium Salt Configurations Brings Considerably Different First Hyperpolarizabilities: Candidate for High-Performance NLO Molecular Switches, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b06777

4098 Wiktor Zierkiewicz, Rafal Wysokinski, Mariusz Michalczyk, Steve Scheiner, Chalcogen Bonding of Two Ligands to Hypervalent YF4 (Y=S, Se, Te, Po), Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp04006d

4099 Yunxiang Lu, Wenxia Li, Weiwei Yang, et al., 2Ch-2N square and hexagon interactions: a combined crystallographic data analysis and computational study, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp04562g

4100 Youming Dong, Minling Gao, Zhengguo Song, Weiwen Qiu, As(III) adsorption onto different-sized polystyrene microplastic particles and its mechanism, Chemosphere (2019) https://www.sciencedirect.com/science/article/pii/S0045653519320314

4101 Hai Zhang, Xiumin Jiang, Jiaxun Liu, Jianguo Liu, Theoretical study on the reactions originating from solid char(N): Radical preference and possible surface N2 formation reactions, Ind. Eng. Chem. Res. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.9b02999

4102 Xiao-Feng Tan, Pei-Pei Wang, Ling Lu, et al., Comparative study of multi-functional luminogens with 1,3,5-triazine as the core and phenothiazine or phenoxy donors as the peripheral moieties for non-doped/doped fluorescent and red phosphorescent OLEDs, Dyes Pigments (2019) https://www.sciencedirect.com/science/article/pii/S0143720819306928

4103 Ilya S. Kritchenkov, Pavel S. Chelushkin, Viktor V. Sokolov, et al., Near-Infrared [Ir(N∧C)2(N∧N)]+ Emitters and Their Noncovalent Adducts with Human Serum Albumin: Synthesis and Photophysical and Computational Study, Organomet. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.9b00480

4104 Tousif Hossen, Kalyanasis Sahu, Photoinduced Electron Transfer or Proton-Coupled Electron Transfer in Methylbipyridine/Phenol Complexes? A Time-Dependent Density Functional Theory Investigation, J. Phys. Chem. A (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b06274

4105 Alberto Scrivanti, Roberto Sole, Marco Bortoluzzi, Synthesis of new triazolyl-oxazoline chiral ligands and study of their coordination to Pd(II) metal centers, Inorg. Chim. Acta (2019) https://www.sciencedirect.com/science/article/pii/S0020169319311004

4106 Saeedreza Emamian, Tian Lu, Holger Kruse, Hamidreza Emamian, Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms-in-Molecules Descriptors, Binding Energies, and Energy Components of Symmetry-Adapted Perturbation Theory, J. Comput. Chem. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26068

4107 D. K. Andrea Phan Huu, Rama Dhali, Carlotta Pieroni, et al., An antiadiabatic view of fast environmental effects on optical spectra, Arxiv (2019) https://arxiv.org/abs/1909.03398v1

4108 Xiang Chen, Jue-Wen Zhao, Xu-Hui Zheng, et al., Efficient deep blue OLEDs with extremely low efficiency roll-off at high brightness based on phenanthroimidazole derivatives, Chin. Chem. Lett. (2019) https://www.sciencedirect.com/science/article/pii/S1001841719305418

4109 Sadeghali Bavafa, Alireza Nowroozi, Ali Ebrahimi, Ab initio study of aerogen-bonds between some heterocyclic compounds of benzene with the noble gas elements (Ne, Ar, and Kr), Struct. Chem. (2019) https://link.springer.com/article/10.1007/s11224-019-01416-8

4110 Zhaoyan Zhang, Hongshan Chen, Superalkali NM4 (M = Li, Na, K): Stabilities and electronic structures, Phys. Lett. A (2019) https://www.sciencedirect.com/science/article/pii/S0375960119308035

4111 Mengzhou Yang, Dajiang Huang, Haiming Wu, et al., Unravelling the Weak Interactions in Binary Clusters of Serotonin and Amino Acid Residues, ChemistrySelect (2019) https://onlinelibrary.wiley.com/doi/pdf/10.1002/slct.201902100

4112 Hui Lin, Lingpeng Meng, Xiaoyan Li, et al., Comparison of pnicogen and tetrel bonds in the complexes containing carbenes CX2 (X = F, Cl, Br, OH, OMe, NH2, and NMe2), New J. Chem. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/nj/c9nj03397a

4113 Xiao Zhu, Liqiang Zhang, Mengze Zhang, Chunyuan Ma, Effect of N-doping on NO2 adsorption and reduction over activated carbon: An experimental and computational study, Fuel, 258, 116109 (2019) https://www.sciencedirect.com/science/article/pii/S0016236119314632

4114 Timothy Swager, Sibo Lin, CHEMIRESISTIVE SENSORS BASED ON CARBON NANOTUBES AND TRANSITION METAL COMPLEXES, United States Patent Application 20190250115, http://www.freepatentsonline.com/y2019/0250115.html

4115 Omar Alejandro Ramos Rodrígueza, Nancy Evelyn Magaña Vergara, Juan Pablo Mojica Sánchez, et al., Synthesis, crystal structure, antioxidant activity and dft study of 2-aryl-2,3-dihydro-4H-[1,3]thiazino[3,2-a]benzimidazol-4-One, J. Mol. Struct. (2019) https://www.sciencedirect.com/science/article/pii/S0022286019311366

4116 Chongfu Song, Zhimei Tian, Systematic study on the structures and properties of (Ag2S)n (n = 1–8) clusters, J. Mol. Model., 25, 310 (2019) https://link.springer.com/article/10.1007/s00894-019-4191-4

4117 Zahra Khoshbin, Mohammad Reza Housaindokht, Mohammad Izadyar, et al., The Investigation of the G-quadruplex Aptamer Selectivity to Pb2+ Ion: A Joint Molecular Dynamics Simulation and Density Functional Theory Study, J. Biomol. Struct. Dyn. (2019) https://www.tandfonline.com/doi/full/10.1080/07391102.2019.1664933

4118 Jayaraman Jayabharathi, Gnanasekaran Goperundevi, Venugopal Thanikachalam, Sekar Panimozhi, Regulation of Singlet and Triplet Excitons in a Single Emission Layer: Efficient Fluorescent/Phosphorescent Hybrid White Organic Light-Emitting Diodes, ACS Omega (2019) https://pubs.acs.org/doi/full/10.1021/acsomega.9b01815

4119 Minghai Gim-Krumm, Michelle Quilaqueo, Vania Rojas, et al., Impact of precipitate characteristics and precipitation conditions on the settling performance of a sulfide precipitation process: An exhaustive characterization of the aggregation behavior, Hydrometallurgy (2019) https://www.sciencedirect.com/science/article/pii/S0304386X19304359

4120 Lai Lyu, Wenrui Cao, Guangfei Yu, et al., Enhanced Polarization of Electron-Poor/Rich Micro-Centers over nZVCu-Cu(II)-rGO for Pollutant Removal with H2O2, J. Harzad. Mater. (2019) https://www.sciencedirect.com/science/article/pii/S0304389419311367

4121 Diego Cortés-Arriagada, Luis Sanhueza, Alejandro Bautista-Hernandez, et al., Chemical and Physical Viewpoints About the Bonding in Fullerene-Graphene Hybrid Materials: Interaction on Pristine and Fe-Doped Graphene, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b07702

4122 Elena Yu. Tupikina, Gleb S. Denisov, Peter M. Tolstoy, Anticooperativity of FH···Cl− hydrogen bonds in [FH)nCl]− clusters (n = 1…6), J. Comput. Chem. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26066

4123 Pingping Li, Hongling Zhang, Mingzhu Xia, et al., The synergistic effect and microscopic mechanism of co-adsorption of three emerging contaminants and copper ion on gemini surfactant modified montmorillonite, Ecotox. Environ. Safe., 184, 109610 (2019) https://www.sciencedirect.com/science/article/pii/S0147651319309418

4124 Jian Zhang, Xiu Li, Hydrogen bonding in the complexes formed by arsine and H-X molecules: A theoretical study, Chem. Phys. Lett., 735, 136767 (2019) https://www.sciencedirect.com/science/article/pii/S0009261419307481

4125 M. Ferdi Fellah, Pt doped (8,0) single wall carbon nanotube as hydrogen sensor: A density functional theory study, Int. J. Hydrogen Energ. (2019) https://www.sciencedirect.com/science/article/pii/S0360319919331878

4126 Hongyun Chen, Jinglan Wang, Feng Zhao, et al., Synthesis, spectroscopic and DFT studies of copper(I) complexes inserting the electron-donating groups into pyridine-imidazole ligands vis an acetylide linker, Inorg. Chim. Acta (2019) https://www.sciencedirect.com/science/article/pii/S002016931931028X

4127 Li Ma, Tao Zhou, Jinyun Li, Hongshan Chen, Aluminum-silicon hydride clusters for prospective hydrogen storage, Int. J. Hydrogen Energ. (2019) https://www.sciencedirect.com/science/article/pii/S0360319919331234

4128 Xiangyu Chen, Juanjuan Yao, Bin Xia, et al., Influence of pH and DO on the ofloxacin degradation in water by UVA-LED/TiO2 nanotube arrays photocatalytic fuel cell: mechanism, ROSs contribution and power generation, J. Hazard. Mater. (2019) https://www.sciencedirect.com/science/article/pii/S0304389419311744

4129 Jin-Chang Guo, Lin-Yan Feng, Chuan Dong, Hua-Jin Zhai, Ternary 12-electron CBe3X3+ (X = H, Li, Na, Cu, Ag) clusters: planar tetracoordinate carbons and superalkali cations, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp04437j

4130 Abdul-Akim D. Guseynov, Sergey A. Pisarev, Dmitry A. Shulga, et al., Computational characterization of the glutamate receptor antagonist perampanel and its close analogs: density functional exploration of conformational space and molecular docking study, J. Mol. Model., 25, 312 (2019) https://link.springer.com/article/10.1007/s00894-019-4188-z

4131 Kai Xing, Ruiqing Fan, Shuang Gai, et al. Europium Functionalized Flexible Luminescent Zeolite-like Supramolecular Assembly for Ratiometric Anthrax Biomarker Determination, ACS Appl. Mater. Interfaces (2019) https://pubs.acs.org/doi/abs/10.1021/acsami.9b11650

4132 Yunlong Gao, Molly M Lockart, Lowell D Kispert, Michael K Bowman, Photo-Induced Charge Separation in Retinoic Acid on TiO2: Comparison of Three Anchoring Modes, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b07787

4133 Qing-Xiao Tong, Xu-Hui Zheng, Jue-Wen Zhao, et al., Versatile host materials for highly‐efficient green, red phosphorescent and white OLEDs, ChemElectroChem (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/celc.201901466

4134 Jingbai Li, Chemistry of Buckybowl from Closed-Shell to Open-Shell, Ph.D. Dissertation of Illinois Institute of Technology (2019) https://search.proquest.com/docview/2287495750/abstract/EF843901F92042D9PQ/1?accountid=28857

4135 Xijiao Mu, Xiangtao Chen, Jingang Wang, Mengtao Sun, Visualizations of Electric and Magnetic Interactions in Electronic Circular Dichroism and Raman Optical Activity, J. Phys. Chem. A, 123, 37 (2019) https://pubs.acs.org/doi/10.1021/acs.jpca.9b06674?ai=6543

4136 Ayushi Nirwan, Alka Devi, Vikas D. Ghule, Theoretical determination of the effects of various linkages between trinitrobenzenes on energetic properties and sensitivity, J. Mol. Model., 25, 315 (2019) https://link.springer.com/article/10.1007/s00894-019-4201-6

4137 Vinnarasi Saravanan, Akilan Rajamani, Vijayakumar Subramaniam, Shankar Ramasamy, Interaction of (G4)2 and (X4)2 DNA quadruplexes with Cu+, Ag+ and Au+ metal cations: a quantum chemical calculation on structural, energetic and electronic properties, Struct. Chem. (2019) https://link.springer.com/article/10.1007/s11224-019-01421-x

4138 Zahra Kazemi, Reza Ghiasi, Saeid Jamehbozorgi, A theoretical study of the influence of solvent polarity on the structure and spectral properties in the interaction of C20 and Si2H2, J. Nanoanalysis, 6, 121 (2019) http://jnanoanalysis.iautmu.ac.ir/article_667135_d0f9a268f18dd9eb275a0c7fe80aedb7.pdf

4139 Siyu Li, Tao Long, Ying Wang, XinguoYang, Self-assembly, protonation-dependent morphology, and photophysical properties of perylene bisimide with tertiary amine groups, Dyes Pigments (2019) https://www.sciencedirect.com/science/article/pii/S0143720819308241

4140 Renata Layse Gonçalves de Paula, Vitor Santos Duarte, Fernanda S. Fernandes, et al., A Comprehensive Topological Analysis on a New Bromine-Chalcone with Potential Nonlinear Optical Properties, J. Phys. Chem. A (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b06066

4141 Liang Zhao, Jiguang Du, Gang Jiang, Reduction Reaction of Nitric Oxide on the Rh5V+ Cluster: A DFT Mechanistic Study, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b05237

4142 Ming Lin, Xianwei Hu, Zhongning Shi, et al., Existence of Al2F7− in molten MF–AlF3 (M = K, Cs) systems as determined by Raman spectroscopy and structural simulation, J. Energ. Chem. (2019) https://www.sciencedirect.com/science/article/pii/S2095495619308137

4143 Lei Zhang, Zhang Zhang, Wen-Li Yuan, et al., Hydrogen bonding‐driven ion pair formation in protic ionic liquid aqueous solution, ChemPhysChem (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.201900738

4144 Kai Zhang, Jie Liu, Yuchen Zhang, et al., Theoretical Study on the Mechanism of Aggregation Caused Quenching in Near-Infrared Thermally Activated Delayed Fluorescence Molecules: Hydrogen-Bond Effect, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b06388

4145 Yixian Zhou, Sulan Luo, Boyi Niu, et al., Ultra-Mild One-Step Encapsulating Method as a Modular Strategy for Protecting Humidity-Susceptible Metal-Organic Frameworks Achieving Tunable Drug Release Profiles, ACS Biomater. Sci. Eng. (2019) https://pubs.acs.org/doi/abs/10.1021/acsbiomaterials.9b01233

4146 Kun Jiang, Lei Liu, Xiaomin Liu, et al., Insight into the Relationship between Viscosity and Hydrogen Bond of a series of Imidazolium Ionic Liquids: a Molecular Dynamics and Density Functional Theory Study, Ind. Eng. Chem. Res. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.9b02535

4147 I. Shtepliuk, I.G. Ivanov, M. Vagin, Manipulation of epitaxial graphene towards novel properties and applications, Mater. Tody (2019) https://www.sciencedirect.com/science/article/pii/S221478531933202X

4148 Shuyi Zong, Jingkang Wang, Hao Wu, et al., Insight into the role of pre-assembly and desolvation in crystal nucleation-a case of p-nitrobenzoic acid, Acta Cryst. B75 (2019) http://scripts.iucr.org/cgi-bin/paper?S2052520619009478

4149 S. Sangeetha Margreat, S. Ramalingam, S. Sebastian, et al., DFT, spectroscopic, DSC/TGA, electronic, biological and molecular docking investigation of 2,5-thiophenedicarboxylic acid: A promising anticancer agent, J. Mol. Struct. (2019) https://www.sciencedirect.com/science/article/pii/S0022286019312050

4150 Avni Berisha, The influence of the grafted aryl groups on the solvation properties of the graphyne and graphdiyne - a MD study, Open Chem., 17, 703 (2019) https://doi.org/10.1515/chem-2019-0083

4151 Lihan Zhu, Haiyan Yuan, Jingping Zhang, Chiral Phosphoric Acid Catalyzed Enantioselective Direct Arylation of Iminoquinones: Case Study of the Model Selectivity, J. Org. Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.joc.9b01714

4152 Elumalai Varathan, Archita Patnaik, Oxidation-State-Dependent Electronic Properties of Sulfur-Containing TADF Molecules, J. Phys. Chem. A (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b05923

4153 Sara Nayeri, Sirous Jamali, Vladimir V. Pavlovskiy, et al., A Rare Type of Rhenium(I) Diimine Complexes with Unsupported Coordinated Phosphine Oxide Ligands: Synthesis, Structural Characterization, Photophysical and Theoretical Study, Eur. J. Inorg. Chem. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/ejic.201900617

4154 Nesrine Ammouchi, Hamza Allal, Emna Zouaoui, et al., Extracts of Ruta Chalepensis as Green Corrosion Inhibitor for Copper CDA 110 in 3% NaCl Medium: Experimental and Theoretical Studies, Anal. Bioanal. Electrochem., 11, 830 (2019) http://abechem.com/No.%207-2019/2019,%2011(7),%20830-850.pdf

4155 Wangying Zhu, Zhiwen Ye, Zhen Dong, et al., Nitramino-furazan-functionalized fused high-nitrogen backbone as energetic materials with high detonation performance and good molecular stabilities, New J. Chem. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/nj/c9nj03636a

4156 Yuzhi Song, Songsong Liu, Jiajun Lu, et al., The substituent effect on the excited state intramolecular proton transfer of 3-hydroxychromone, Chin. Phys. B (2019) http://cpb.iphy.ac.cn/article/2019/2001/cpb_28_9_093102.html

4157 Li juan Yan, The finding of transition-metal-doped binary superatoms: TM@Li15, J. Phys. B (2019) https://iopscience.iop.org/article/10.1088/1361-6455/ab470c/meta

4158 Liang Hong-Jing, Fan Xin, Feng Shuang, et al., Resolving multi-orbital effects on high harmonic generation from aligned N2 molecules in linearly and elliptically polarized intense laser fields, Chin. Phys. B (2019) http://cpb.iphy.ac.cn/article/2019/2001/cpb_28_9_094211.html

4159 Liang Hong-Jing, Fan Xin, Feng Shuang, et al., Quantum interference of multi-orbital effects in high-harmonic spectra from aligned carbon dioxide and nitrous oxide, Chin. Phys. B (2019) http://cpb.iphy.ac.cn/article/2019/2001/cpb_28_9_094207.html

4160 Branislav Milovanović, Ivana M. Stanković, Milena Petković, Mihajlo Etinski, Elucidating solvent effects on strong intramolecular hydrogen bond: DFT‐MD study of dibenzoylmethane in methanol solution, ChemPhysChem (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.201900704

4161 Elaheh Faramarzi, Reza Ghiasi, Masumeh Abdoli- Senejani, NBO and QTAIM investigations of the conformers of 1, 4-dioxane- 2, 3-bis(pyridin-1-ium) and 1, 4-dioxane-2, 5-bis(pyridin-1-ium) molecules, Eurasian Chem. Commun. (2019) http://www.echemcom.com/article_92408_418f655765f169e4ae8f5a7a6a94c136.pdf

4162 Faizan Ullah, Naveen Kosar, Muhammad Nadeem Arshad, Design of novel superalkali doped silicon carbide nanocages with giant nonlinear optical response, Optics Laser Technol., 122, 105855 (2020) https://www.sciencedirect.com/science/article/pii/S0030399219310102?via%3Dihub

4163 M. G. Khrenova, E. D. Kots, A. M. Kulakova, A. V. Nemukhin, Reconstructing the Electron Density of Intermediates of the Hydrolysis of N-Acetylaspartate by Aspartoacylase, Russ. J. Phys. Chem. A, 93, 1873 (2019) https://link.springer.com/article/10.1134/S003602441910011X

4164 M. Khavani, M. Izadyar, Ortho-phenylenediamine Based Bis-ureas as the Ion Selective Sensors; A QM/MD Study, Phys. Chem. Res., 7, 785 (2019) http://www.physchemres.org/article_93756_b8c7b57fe14640c7a0246a99dca2d02f.pdf

4165 Junqin Liu, Pingxiao Wu, ShanShan Yang, et al., A photo-switch for peroxydisulfate non-radical/radical activation over layered CuFe oxide: Rational degradation pathway choice for pollutants, Appl. Catal. B (2019) https://www.sciencedirect.com/science/article/pii/S0926337319309798

4166 O. N. Ryzhova, O. V. Dorofeeva, Predicting the Enthalpies of Sublimation of Cyclic Urea Derivatives Using a Model of the Molecular Electrostatic Potential, Russ. J. Phys. Chem. A, 93, 1896 (2019) https://link.springer.com/article/10.1134/S0036024419100248

4167 Dai Zeng, Xiang-Ai Yuan, Jing-Cui Liu, Cyclometalated Iridium(III) Complexes Incorporating Aromatic Phosphonate Ligands: Syntheses, Structures, and Tunable Optical Properties, ACS Omega (2019) https://pubs.acs.org/doi/full/10.1021/acsomega.9b02311

4168 Patrik Niesobski, Jennifer Nau, Lars May, et al., A mild and sequentially Pd/Cu-catalyzed domino synthesis of acidochromic Indolo[3,2-a]carbazoles – Free bases of apocyanine dyes, Dyes Pigments (2019) https://www.sciencedirect.com/science/article/pii/S0143720819313932

4169 Kriti Pathak, Rongala Ramalakshmi, Mohammad Zafar, Homocubane Chemistry: Synthesis and Structures of Mono- and Dicobaltaheteroborane Analogues of Tris- and Tetrahomocubanes, ACS Omega (2019) https://pubs.acs.org/doi/full/10.1021/acsomega.9b02568

4170 Qingqing Zhou, Wei Wu, Shaoqiang Zhou, et al., Polydopamine-induced Growth of Mineralized γ-FeOOH Nanorods for Construction of Silk Fabric with Excellent Superhydrophobicity, Flame Retardancy and UV Resistance, Chem. Eng. J. (2019) https://www.sciencedirect.com/science/article/pii/S1385894719323988

4171 Mohammed Salah, Abdellah Zeroual, Souad Jorio, et al., Theoretical study of the 1,3-DC reaction between fluorinated alkynes and azides: Reactivity indices, transition structures, IGM and ELF analysis, J. Mol. Graph. Model. (2019) https://www.sciencedirect.com/science/article/pii/S109332631930628X

4172 ShuangWen Zhao, KaiYuan Wang, JianChun Wu, et al., The mechanism of negative and positive hydrogen ions production on the Ni surface, Vaccum (2019) https://www.sciencedirect.com/science/article/pii/S0042207X19314265

4173 Seema Shukla, Anubha Srivastava, Karnica Srivastava, et al., Non-covalent interactions and spectroscopic study of chalcone derivative 1-(4-chlorophenyl)-3-(5-methylfuran-2-yl) prop-2-en-1-one, J. Mol. Struct. (2019) https://www.sciencedirect.com/science/article/pii/S0022286019312542

4174 P. Ramesh, M. Lydia Caroline, S. Muthu, et al., Spectroscopic and DFT studies, Structural determination, Chemical properties and Molecular docking of 1-(3-Bromo-2-thienyl)-3-[4-(dimethylamino)-phenyl]prop-2-en-1-one, J. Mol. Struct. (2019) https://www.sciencedirect.com/science/article/pii/S0022286019312323

4175 Rui Zhao, Li Sheng, Kunqi Gao, How do Halogen Atoms Affect Xe-Mo Double Bond? A Theoretical Study of X2XeMoY2 (X = F, Cl, Br; Y = F, Cl, Br), Comput. Theor. Chem. (2019) https://www.sciencedirect.com/science/article/pii/S2210271X19303019

4176 Jie Li, Ya-Juan Feng, Shuai Jiang, et al., Hydration of acetic acid-dimethylamine complex and its atmospheric implications, Atoms. Environ. (2019) https://www.sciencedirect.com/science/article/pii/S1352231019306442

4177 Amlan Jyoti Kalita, Shahnaz S.Rohman, Chayanika Kashyap, Multicenter bonding in s-block metals: An insight from theory, Comput. Theor. Chem., 1167, 112606 (2019) https://www.sciencedirect.com/science/article/pii/S2210271X19303020

4178 Bing Xu, Wenjing Li, Zhen Pu, et al., Matrix Infrared Spectra of FB≡WF2 and F2BMF (M = Cr, Mo and W) Complexes and Quantum Chemistry Calculations, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp04888j

4179 Hua Wu, Zhengxi Zhang, Stephen Mann, Wuge H. Briscoe, Hierarchical microfibrillar gels from evaporation-induced anisotropic self-assembly of in situ-generated nanocrystals, J. Coll. Interf. Sci., 558, 78 (2019) https://www.sciencedirect.com/science/article/pii/S0021979719311531

4180 Vaishali Sharma, Hardik L.Kagdada Jinlan Wang, Prafulla K. Jha, Hydrogen adsorption on pristine and platinum decorated graphene quantum dot: A first principle study, Int. J. Hyd. Energ. (2019) https://www.sciencedirect.com/science/article/pii/S0360319919333312

4181 Sulakshana V. Athare, Shridhar P. Gejji, Regioselectivity in nonsymmetric methyl pentyl Pillar[5]arene bound to non-symmetric axles, J. Mol. Graph. Model. (2019) https://www.sciencedirect.com/science/article/pii/S1093326319306461

4182 Dezhi Yang, Ruonan Wang, Guimin Jin, et al., Structural and computational insights into cocrystal interactions: A case on cocrystals of antipyrine and aminophenazone, Cryst. Growth Des. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.9b00591

4183 Miguel Morales-Toyo, Néstor Cubillán, Christopher Glidewell, Synthesis, crystal structure, and non-covalent interactions in 4-hydrazinobenzoic acid hydrochloride, J. Mol. Struct. (2019) https://www.sciencedirect.com/science/article/pii/S0022286019312633

4184 Jacob W. Martin, Dingyu Hou, Angiras Menon, et al., Reactivity of Polycyclic Aromatic Hydrocarbon Soot Precursors: Implications of Localised π-Radicals on Rim-based Pentagonal Rings, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b07558

4185 Li-Tao Wang, Qing Yang, Qi Cui, et al., Recyclable menthol-based deep eutectic solvent micellar system for extracting phytochemicals from Ginkgo biloba leaves, J. Cleaner Prod. (2019) https://www.sciencedirect.com/science/article/pii/S0959652619335188

4186 Zhengtao Li, Tullimilli Y. Gopalakrishna, Yi Han, et al., [6]Cyclo-para-phenylmethine: An Analog of Benzene Showing Global Aromaticity and Open-Shell Diradical Character, J. Am. Chem. Soc. (2019) https://pubs.acs.org/doi/abs/10.1021/jacs.9b09780

4187 Bing Bai, Hui Bai, Jianping Zuo, et al., Molecular-level understanding of hydroxyl group boosted catalytic activity of CuZnAl catalyst in the conversion of syngas to ethanol, Ind. Eng. Chem. Res. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.9b03115

4188 Hongwei Yang, Tingou Yan, Guangbin Cheng, 1,2,4‐Oxadiazole Bridged Polynitropyrazole Energetic Materials with Enhanced Thermal Stability and Low Sensitivity, ChemPlusChem (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/cplu.201900454

4189 Rakesh Dontha, Tian-Cheng Zhu, Yunjun Shen, et al., A 3D Analogue of Phenyllithium: Solution‐Phase, Solid‐State and Computational Study of the Lithiacarborane [Li–CB11H11]–, Angew. Chem. Int. Ed. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.201910568

4190 Turbasu Sengupta, Thanh Truong Dang, Jin Suk Chung, Sung Gu Kang, Insight into the structure and bonding of copper(I) iodide clusters and a cluster-based coordination polymer, New J. Chem. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/nj/c9nj02130b

4191 Chunlan Li, Wensheng Liu, Yunzhu Ma, DFT Studies on the Al-Speciation and Its Structure in Aqueous Aluminum Sol Formed by Aluminum Formoacetate, J. Phys. Chem. B (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.9b05821

4192 Yiang Fan, Zhengyuan Zhou, Yong Feng, et al., Degradation Mechanisms of Ofloxacin and Cefazolin Using Peroxymonosulfate Activated by Reduced Graphene Oxide-CoFe2O4 Composites, Chem. Eng. J. (2019) https://www.sciencedirect.com/science/article/pii/S1385894719324684

4193 Juan Pablo Mojica Sanchez, TANIA ISABEL Isabel ZARATE LOPEZ, José Manuel Flores, et al., Magnesium Oxides Clusters as Promising Candidates for Hydrogen Storage, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp05075b

4194 M. A. Katkova, G. S. Zabrodina, G. Yu. Zhigulin, et al., Water-Soluble Chiral Y(III)–Cu(II) Metallamacrocyclic Phenylalaninehydroximate Complex, Russ. J. Coord. Chem., 45, 721 (2019) https://link.springer.com/article/10.1134/S1070328419100014

4195 Yi Zou, Yue Hu, Shushan Ge, et al., Effective Virtual Screening Strategy toward heme-containing proteins: Identification of novel IDO1 inhibitors, Eur. J. Med. Chem. (2019) https://www.sciencedirect.com/science/article/pii/S022352341930902X

4196 Jin Xu, Jinting Wu, Hongbo Li, Jianguo Zhang, Molecular design of a new family of bridged bis(multinitro‐triazole) with outstanding oxygen balance as high‐density energy compounds, Int. J. Quantum Chem. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.26056

4197 A. R. Carvalho, Tautomeric Equilibria Revisited: proton-tautomerism in solvent and the fundamentals of molecular stability prediction, ChemRxiv (2019) https://chemrxiv.org/articles/Prototype_of_the_Heteroaromatic_Tautomers_2-Pyridone_2-Hydroxypyridine/7699952

4198 Dongliang Kang, Weiguo Sun, Hongxiao Shi, et al., Probing the structure and electronic properties of beryllium doped boron clusters: A planar BeB16− cluster motif for metallo-borophene, Sci. Rep., 9, 14367 (2019) https://www.nature.com/articles/s41598-019-50905-7

4199 M. Monajjemi, Aromaticity and Induced Current Study of C8H 8 ( n+2) (n = −6, −4, −2, 0): In the Viewpoint of Huckel’s Rule, J. Struct. Chem. (2019) https://link.springer.com/article/10.1134/S0022476619090014

4200 Xueli Mu, Lingli Han, Tao Liu, How and Why a Protic Ionic Liquid Efficiently Catalyzes Chemical Fixation of CO2 to Quinazoline-2,4-(1H,3H)-Diones: Electrostatically Controlled Reactivity, J. Phys. Chem. A (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b07838

4201 Yuan Li, Xue-Wen Fan, Jie Chen, et al., Theoretical study on the excited state decay properties of iron(II) polypyridine complexes substituted by bromine and chlorine, RSC Adv., 9, 31621 (2019) https://pubs.rsc.org/en/content/articlehtml/2019/ra/c9ra06366h

4202 Haiqi Gao, Qi Shi, Petr Král, Ruifeng Lu, Water Transport through Ultrathin Nanopores with Polarised Rims, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b09238

4203 Yan-Zhen Zheng, Yu Zhou, Geng Deng, et al., A combination of FTIR and DFT to study the microscopic structure and hydrogen-bonding interaction properties of the [BMIM][BF4] and water, Spectrochim. Acta A, 226, 117624 (2020) https://www.sciencedirect.com/science/article/pii/S1386142519310145

4204 Kamil Kotrle, Radovan Herchel, Are Inorganic Single-Molecule Magnets a Possibility? A Theoretical Insight into Dysprosium Double-Deckers with Inorganic Ring Systems, Inorg. Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.9b02039

4205 Na Wang, Xin Huang, Lihang Chen, et al., Consistency and variability of cocrystals containing positional isomers: the self-assembly evolution mechanism of supramolecular synthons of cresol–piperazine, IUCrJ, 6 (2019) http://journals.iucr.org/m/issues/2019/06/00/lq5023/index.html

4206 Jia Zhao, Qi Lei, Fang He, et al., Interfacial Polarization and Electro-responsive Electrorheological Effect of Anionic and Cationic Poly(ionic liquid)s, ACS Appl. Polym. Mater. (2019) https://pubs.acs.org/doi/abs/10.1021/acsapm.9b00565

4207 Özgür Alver, Cemal Parlak, Yunusa Umar, Ponnadurai Ramasami, DFT/QTAIM analysis of favipiravir adsorption on pristine and silicon doped C20 fullerenes, Main Group Metal Chemistry (2019) https://www.degruyter.com/view/j/mgmc.2019.42.issue-1/mgmc-2019-0016/mgmc-2019-0016.xml

4208 Yao-Xiao Zhao, Meng-Yang Li, Pei Zhao, et al., New Insight into U@C80: Missing U@D3(31921)-C80 and Nuanced Enantiomers of U@C1(28324)-C80, Inorg. Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.9b02196

4209 Shaik Jaheer Basha, S. P. Vijaya Chamundeeswari, S. Muthu, B. R. Raajaraman, Quantum computational, spectroscopic investigations on 6-aminobenzimidazole by DFT/TD-DFT with different solvents and molecular docking studies, J. Mol. Liq. (2019) https://www.sciencedirect.com/science/article/pii/S0167732219333318

4210 M. M. Alavianmehr, R. Ahmadi, N. Aguilar, et al., Thermophysical and molecular modelling insights into glycerol + alcohol liquid mixtures, J. Mol. Liq. (2019) https://www.sciencedirect.com/science/article/pii/S0167732219341637

4211 C. Anzline, P. Sivakumar, S. Israel, K. Sujatha, Comprehensive study on the topological properties of 5-Amino-2-Methyl Benzene Sulfonamide involving inter and intra molecular hydrogen bonds, J. Mol. Struct. (2019) https://www.sciencedirect.com/science/article/pii/S0022286019313171

4212 Qian Liu, Qungui Wang, Ming Xu, et al., DFT characterization and design of anthracene-based molecules for improving spectra and charge transfer, Spectro. Chim. Acta A (2019) https://www.sciencedirect.com/science/article/pii/S1386142519310170

4213 Hui Li, Zhi Wei, Yao Ma, et al., Evidence for stepwise excited state double proton transfer process in quinolone–pyrazole triggered by methanol solvent, Chem. Phys., 529, 110553 (2020) https://www.sciencedirect.com/science/article/pii/S0301010419310304

4214 Yan-Zhen Zheng, Yu Zhou, Geng Deng, et al., The structure and interaction properties of two task-specific ionic liquids and acetonitrile mixtures: A combined FTIR and DFT study, Spectro. Chim. Acta A, 226, 117641 (2019) https://www.sciencedirect.com/science/article/pii/S1386142519310315

4215 Dong-Xia Zhao, Yao Lu, Bo Li, et al., QCT Analysis of Molecules Containing the First and Second Period Elements Based on the PAEM, Elect. Struct. (2019) https://iopscience.iop.org/article/10.1088/2516-1075/ab4c5d/meta

4216 Guilan Fan, Zhenfeng Shang, Ruifang Li, et al., Mechanism of the Iron(0)-Catalyzed Hydrosilylation of Aldehydes: A Combined DFT and Experimental Investigation, Organometallics (2019) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.9b00388

4217 Adenidji Ganiyou, Kicho Denis Yapo, Doumadé Zon, Mamadou Guy-Richard Kone, Theoretical Investigations of Hydrogen Bonding Interactions of (E)-1-(1H-Benzo[d]imidazol-2-yl)-3- Phenylprop-2-en-1-one Momoners and Dimers: NBO, QTAIM and NCI Study, Mod. Chem., 7, 80 (2019) http://www.sciencepublishinggroup.com/journal/paperinfo?journalid=121&doi=10.11648/j.mc.20190704.11

4218 Songyan Feng, Xugeng Guo, Jinglai Zhang, et al., An effective strategy for simply varying relative position of two carbazole groups in the thermally activated delayed fluorescence emitters to achieve deep-blue emission, Spectro. Chim. Acta A, 226, 117564 (2019) https://www.sciencedirect.com/science/article/pii/S1386142519309540

4219 N. Suma, D. Aruldhas, I. Hubert Joe, et al., Vibrational spectra, hydrogen bonding analysis and herbicidal activity study of mefenacet: A DFT approach, J. Mol. Struct. (2019) https://www.sciencedirect.com/science/article/pii/S0022286019313122

4220 Ming Ren, Jianan Wang, Xinrui Xie, et al., A Double Helicene Based Hole-Transporter for Perovskite Solar Cells with 22% Efficiency and Operation Durability, ACS Energy Lett. (2019) https://pubs.acs.org/doi/abs/10.1021/acsenergylett.9b01949

4221 Qunmin Wang, Xiahe Chen, Guijie Li, et al., Computational Exploration of Chiral Iron Porphyrin-Catalyzed Asymmetric Hydroxylation of Ethylbenzene Where Stereoselectivity Arises from π-π Stacking Interaction, J. Org. Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.joc.9b01989

4222 Binbin Nian, Chen Cao, Yuanfa Liu, Lipase and metal chloride hydrate-natural deep eutectic solvents synergistically catalyze amidation reaction via multiple non-covalent bond interactions, ACS Sustainable Chem. Eng. (2019) https://pubs.acs.org/doi/10.1021/acssuschemeng.9b05691

4223 Shiyun Lin, Qian Peng, Qi Ou, Zhigang Shuai, Strong Solid-State Fluorescence Induced by Restriction of the Coordinate Bond Bending in Two-Coordinate Copper(I)–Carbene Complexes, Inorg. Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.9b01705

4224 Linfeng Chen, Lu Li, Dong Wu, et al., Construction of multi-channel fluorescence sensor array and its application for accurate identification and sensitive quantification of multiple metal ions, Sens. Actuat. B, 303, 127277 (2019) https://www.sciencedirect.com/science/article/pii/S0925400519314765

4225 S.G. Mohamed Hussain, R. Kumar, M. Mohamed Naseer Ali, Ultrasonic and DFT studies of aliphatic amine – Cyclic ether interactions in n-hexane solvent at 303.15K, J. Mol. Liq. (2019) https://www.sciencedirect.com/science/article/pii/S0167732219347105

4226 Yuan Yuan, Yan-Lin Tang, Li Yuan, Bin Shi, Quantum chemical investigations on spectral and dissociation properties of L-glutamic acid, Chem. Phys. Lett. (2019) https://www.sciencedirect.com/science/article/pii/S0009261419308462

4227 Mengmeng Dou, Jin Wang, Boru Gao, et al., Photocatalytic difference of amoxicillin and cefotaxime under visible light by mesoporous g-C3N4: Mechanism, degradation pathway and DFT calculation, Chem. Eng. J. (2019) https://www.sciencedirect.com/science/article/pii/S138589471932546X

4228 Arun Kumar Patel, Sandeep Kumar Mishra, Kiran Krishnamurthy, N. Suryaprakash, Retention of strong intramolecular hydrogen bonds in high polarity solvents in binaphthalene–benzamide derivatives: extensive NMR studies, RSC Adv., 9, 32759 (2019) https://pubs.rsc.org/en/content/articlehtml/2019/ra/c9ra07299c

4229 Bao Zha, Jinxing Li, Juntian Wu, et al., Cooperation and competition of hydrogen and halogen bonds in 2D self-assembled nanostructures based on bromine substituted coumarins, New J. Chem. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/nj/c9nj04726c

4230 Gao-Lei Hou, Xue-Bin Wang, Spectroscopic Signature of Proton Location in Proton Bound HSO4–·H+·X– (X = F, Cl, Br, and I) Clusters, J. Phys. Chem. Lett. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.9b02663

4231 Rui Wei, Xiuting Chen, Yu Gong, Bidentate SO2 Complexes of Zirconium and Hafnium Difluorides with Highly Activated S-O Bonds, J. Phys. Chem. A (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b08744

4232 Abdelilah Benallou, Habib El Alaoui El Abdallaoui, Hocine Garmes, An electron localization function analysis of the molecular mechanism and the C–O bond formation in the [3+2] cycloaddition reaction involving zwitterionic type between a nitrone and an electron deficient ethyne, Progress in Reaction Kinetics and Mechanism (2019) https://journals.sagepub.com/doi/abs/10.1177/1468678319825742

4233 Kyounghwan Lee, Suk Bong Hong, Hydrocarbon Pool Mechanism of the Zeolite-Catalyzed Conversion of Ethene to Propene, ACS Catal. (2019) https://pubs.acs.org/doi/abs/10.1021/acscatal.9b03434

4234 Annum Ahsan, Khurshid Ayub, Extremely large nonlinear optical response and excellent electronic stability of true alkaline earthides based on hexaammine complexant, J. Mol. Liq. (2019) https://www.sciencedirect.com/science/article/pii/S0167732219338346

4235 Ivaylo Tankov, Rumyana Yankova, A combined DFT and FT-IR study on the surface interactions in alumina supported ionic liquid [H–Pyr]+[HSO4]–, Spectrochim. Acta A (2019) https://www.sciencedirect.com/science/article/pii/S1386142519309357

4236 Tao Lu, Yang Zheng, Qian Gou, et al., Rotational characterization of a S∙∙∙F chalcogen bond in the complex of 2,2,4,4-tetrafluoro-1,3-dithietane and difluoromethane, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp04628c

4237 Dunkana Negussa Kenie, M. Chandra Sekhar, M. Raveendra, K. Sivakumar, Effect of temperature and position of OH group in isomeric butanediols in intermolecular interactions with 2-chloroaniline: A thermodynamic, DFT and molecular dynamics approach, J. Mol. Liq. (2019) https://www.sciencedirect.com/science/article/pii/S0167732218325078

4238 Olga V. Dorofeeva, Marina A. Filimonova, Ilya I. Marochkin, Aliphatic Amines: A Critical Analysis of the Experimental Enthalpies of Formation by Comparison with Theoretical Calculations, J. Chem. Eng. Data (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jced.9b00680

4239 Viola Previtali, Goar Sánchez-Sanz, Cristina Trujillo, Theoretical investigation of cyano‐chalcogen dimers and their importance in molecular recognition, ChemPhysChem (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.201900899

4240 Sara Fallah Ghasemi Gildeh, Hossein Roohi, Morteza Mehrdad, et al., Experimental and theoretical probing of the physicochemical properties of ionic liquids composed of [Bn-DBU]+ cation and various anions, J. Mol. Struct. (2019) https://www.sciencedirect.com/science/article/pii/S0022286019313353

4241 Mahmoud A. A. Ibrahim, Ossama A. M. Ahmed, Nayra A. M. Moussa, et al., Comparative investigation of interactions of hydrogen, halogen and tetrel bond donors with electron-rich and electron-deficient π-systems, RSC Adv., 9, 32811 (2019) https://pubs.rsc.org/en/content/articlehtml/2019/ra/c9ra08007d

4242 Tenghe Zhang, Xinlu Li, Hang Song, Shun Yao, Ionic liquid-assisted catalysis for glycosidation of two triterpenoid sapogenins, New J. Chem. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/nj/c9nj04271g

4243 Hui Chen, Wenjing Fan, Xiang-Ai Yuan, Shouyun Yu, Site-selective remote C(sp3)–H heteroarylation of amides via organic photoredox catalysis, Nat. Commun., 10, 4743 (2019) https://www.nature.com/articles/s41467-019-12722-4

4244 Patrycja Makoś, Grzegorz Boczkaj, Deep eutectic solvents based highly efficient extractive desulfurization of fuels – Eco-friendly approach, J. Mol. Liq. (2019) https://www.sciencedirect.com/science/article/pii/S0167732219332866

4245 Dandan Chen, Danling Zhuang, Yu Zhao, et al., Reaction Mechanisms of Iron(III) Catalyzed Carbonyl-Olefin Metatheses in 2,5- and 3,5-Hexadienals: Significant Substituent and Aromaticity Effects, Org. Chem. Front. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/qo/c9qo01008d

4246 Muhammad Yar, Muhammad Ali Hashmi, Khurshid Ayub, Nitrogenated holey graphene (C2N) surface as highly selective electrochemical sensor for ammonia, J. Mol. Liq. (2019) https://www.sciencedirect.com/science/article/pii/S0167732219339546

4247 Selin Demi, Mehmet Ferdi Fellah, A DFT study on Pt doped (4,0) SWCNT: CO adsorption and sensing, Appl. Surf. Sci. (2019) https://www.sciencedirect.com/science/article/pii/S0169433219329575

4248 Xing-Wei, ChenHua-Li, YuanLi-Hua He, et al., A Sublimable Dinuclear Cuprous Complex Showing Selective Luminescence Vapochromism in the Crystalline State, Inorg. Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.9b01972

4249 Yixin Luo, Chunhui Shan, Song Liu, et al., Oxidative Addition Promoted C-C bond cleavage in Rh-mediated Cyclopropenone Activation: A DFT Study, ACS Catal. (2019) https://pubs.acs.org/doi/abs/10.1021/acscatal.9b03361

4250 Lóide Sallum, Vera Siqueira, Jean Custodio, et al., Molecular modeling on cytotoxic activity of a new terpenoid-like bischalcone, New J. Chem. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/nj/c9nj03452h

4251 Mikhail Il’in, Alexandra A. Sysoeva, Dmitrii S. Bolotin, et al., Aminonitrones as Highly Reactive Bifunctional Synthons. Expedient One-pot Route to 5-Amino-1,2,4-triazoles and 5-Amino-1,2,4-oxadiazoles – Potential Antimicrobials Targeting Multi-drug Resistant Bacteria, New J. Chem. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/nj/c9nj04529e

4252 Wenjing Wang, Shaohui Zheng, Exploring odd‐even effects of simple oligomer‐like DRCNnT series: a study based on density functional theory/time‐dependent density functional theory calculations, Int. J. Quantum Chem. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.26066

4253 Yu Zhao, Qiong Xie, Tingting Sun, et al., Predicting an Antiaromatic Benzene Ring in the Ground State Caused by Hyperconjugation, Chem. Asian J. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/asia.201901261

4254 Xiaorong Wang, Sanxiao Zhao, Yin Chen, Jingang Wang, Synthesis and photophysical properties of multilayer emitting π-p-π fluorophores, Spectrochim. Acta A, 227, 117680 (2019) https://www.sciencedirect.com/science/article/pii/S1386142519310704

4255 Chenlu Fu, Hongling Zhang, Mingzhu Xia, The single/co-adsorption characteristics and microscopic adsorption mechanism of biochar-montmorillonite composite adsorbent for pharmaceutical emerging organic contaminant atenolol and lead ions, Ecotox. Environ. Safe., 187, 109763 (2020) https://www.sciencedirect.com/science/article/pii/S0147651319310942

4256 Yan-Xia Han, Li-Jie Hou, Qi Zhang, et al., Mechanism of H2 generation on the unsaturated Mo and S of Mo-Edge in 2H-MoS2 from density functional theory, Comput. Theor. Chem., 1168, 112623 (2019) https://www.sciencedirect.com/science/article/pii/S2210271X19303196

4257 B. Makiabadi, M. Zakarianezhad, Investigation of Adsorption of the Nitrosamine Molecule as a Carcinogen Agent on the AlN Nanotubes: A DFT Study, Chemical Methodologies (2019) http://www.chemmethod.com/article_94153.html

4258 Rui-ping Huo, Xiang Zhang, Cai-feng Zhang, A new look at the essence of the formation of trigonal planar coordination of the central N and O atoms, Struct. Chem. (2019) https://link.springer.com/article/10.1007/s11224-019-01423-9

4259 Jayaraman Jayabharathi, Venugopal Thanikachalam, Ramaiyan Ramya, Sekar Panimozhi, Strategic tuning of excited-state properties of electroluminescent materials with enhanced hot exciton mixing, RSC Adv., 9, 33693 (2019) https://pubs.rsc.org/en/content/articlehtml/2019/ra/c9ra07509g

4260 Yunfan Yang, Yong Ding, Wei Shi, et al., The effects of amino group meta- and para-substitution on ESIPT mechanisms of amino 2-(2’-hydroxyphenyl) benzazole derivatives, J. Lumin. (2019) https://www.sciencedirect.com/science/article/pii/S0022231319317284

4261 Jifeng Chen, Yi Yu, Yuchuan Li, Siping Pang, THEORETICAL STUDIES ON THE NEW HIGH-NITROGEN EXPLOSIVES N14 AND N18, Quím. Nova, 42, 838 (2019) http://www.scielo.br/scielo.php?pid=S0100-40422019004800838&script=sci_arttext

4262 B. Fathima Rizwana, Johanan Christian Prasana, Muthu, Christina Susan Abraham, VIBRATIONAL SPECTROSCOPY, REACTIVE SITE ANALYSIS AND MOLECULAR DOCKING STUDIES ON 2-[(2-AMINO-6-OXO-6,9-DIHYDRO-3H-PURIN-9-YL)METHOXY]-3-HYDROXYPROPYL (2S)-2-AMINO-3-METHYLBUTANOATE, J. Mol. Sturct. (2019) https://www.sciencedirect.com/science/article/pii/S0022286019313833

4263 Christian A. Celaya, Roberto Salcedo, Luis Enrique Sansores, Molecular knot with nine crossings: Structure and electronic properties from density functional theory computation, J. Mol. Graph. Model. (2019) https://www.sciencedirect.com/science/article/pii/S1093326319307004

4264 I. K. Petrushenko, K. B. Petrushenko, Adsorption of diatomic molecules on graphene, h-BN and their BNC heterostructures: DFT study, Diam. Relat. Mater. (2019) https://www.sciencedirect.com/science/article/pii/S092596351930593X

4265 Ema Horak, Darko Babić, Robert Vianello, Photophysical properties and immobilisation of fluorescent pH responsive aminated benzimidazo[1,2-a]quinoline-6-carbonitriles, Spectrochim. Acta A (2019) https://www.sciencedirect.com/science/article/pii/S1386142519309783

4266 Jinfeng Zhao, Hao Dong, Huan Yang, Yujun Zheng, Aggregation promotes excited state intramolecular proton transfer for benzothiazoles-substituted tetraphenylethylene compound, ACS Appl. Bio Mater. (2019) https://pubs.acs.org/doi/abs/10.1021/acsabm.9b00818

4267 Pavan Mandapati, Jason D. Braun, Charles Killeen, et al., Luminescent Platinum(II) Complexes of N^N–^N Amido Ligands with Benzannulated N-Heterocyclic Donor Arms: Quinolines Offer Unexpectedly Deeper Red Phosphorescence than Phenanthridines, Inorg. Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.9b02480

4268 Saptarshi Sarkar, Monu Morwal, Biman Bandyopadhyay, Cooperative nature of sulfur centered hydrogen bond: Investigation of (H2S)n (n = 2 - 4) clusters using an affordable yet accurate level of theory, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp05326c

4269 H. Roohi, T. Lotfi, The Influence of Li Atoms on Electronic and Structural Properties of Silicon Carbide Nano sheets., 22nd Iranian Physical Chemistry Conference (2019) http://physchem22.ir/Areas/Panel/Hamayesh/1/5fc9dba6-a6ef-409f-8eff-09c45f4f77bd/Asar/1037/IPCC22-1034___64329.pdf

4270 Haozhong Wu, Jiajie Zeng, Zeng Xu, et al., Triphenylpyrazine: methyl substitution to achieve deep blue AIE emitters, J. Mater. Chem. C (2019) https://pubs.rsc.org/en/content/articlelanding/2019/TC/C9TC04459K

4271 Li Wang, Meishan Wang, Yongqing Qiu, The Application of Multifunctional X-Doped Sumanene (X= Si, Ge, O, S and Se) for Concave–Convex Supramolecular Assembly with C60 and Their Nonlinear Optical Properties, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b09487

4272 Yansong Gu, Jucai Yang, Lin Cheng, Structural stability and evolution of terbium‐doped silicon clusters and influence of 4f → 5d electronic transition mechanism on magnetism and appearance of photoelectron spectroscopy for TbSin0/− (n = 6‐18) clusters, Int. J. Quantum Chem. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.26087

4273 Hanif Mubarok, Jihun Oh, Heechai Lee, et al., Thermally Activated Delayed Fluorescent Properties of Ortho‐Carbazole‐Appended Triazine Compounds, Bull. Korean Chem. Soc. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/bkcs.11879

4274 A. Esme, Theoretical Investigation on the Molecular Structure, Electronic, Spectroscopic Studies and Nonlinear Optical Properties of 5-bromo-1-(2-cyano-pyridin-4-yl)-1H-indazole-3-carboxylic acid diethylamide: a DFT and TD-DFT Study, Acta Phys. Polonica A (2019) http://przyrbwn.icm.edu.pl/APP/PDF/136/app136z3p02.pdf

4275 Amlan Jyoti Kalita, Shahnaz S. Rohman, Chayanika Kashyap, Stabilization of Neutral Tricoordinate Pyramidal Boron: Enhanced Lewis Acidity and Profound Reactivity, Polyhedron (2019) https://www.sciencedirect.com/science/article/pii/S0277538719306369

4276 Jun Tao, Xiao-Feng Wang, Kun Zhang, Xue-song Feng, Theoretical calculation and experimental study on the interaction mechanism between TKX-50 and AP, Def. Technol. (2019) https://www.sciencedirect.com/science/article/pii/S2214914719309353

4277 Yang Li, Study on the Design and Synthesis of Several Fluorine-containing Energetic Compounds, Master thesis of North University of China (2019) http://cdmd.cnki.com.cn/Article/CDMD-10110-1019106396.htm

4278 Fares Hezam Al-Ostoot, D.V. Geetha, Yasser Hussein Eissa Mohammed, et al., Design-based synthesis, molecular docking analysis of an anti-inflammatory drug, and geometrical optimization and interaction energy studies of an indole acetamide derivative, J. Mol. Struct. (2019) https://www.sciencedirect.com/science/article/pii/S0022286019313535

4279 Yaqing Chen, Jucai Yang, Caixia Dong, Structural and electronic properties of nanosize semiconductor CeSin0/- (n=4–20)material: A double-hybrid density functional theory investigation, Comput. Theor. Chem. (2019) https://www.sciencedirect.com/science/article/pii/S2210271X19303317

4280 Xin Xu, Danyang Nan, Huan Yang, Quercetin@ZIF-90 as a novel antioxidant for label-free colorimetric ATP sensing at neutral pH, Sens. Actuat. B (2019) https://www.sciencedirect.com/science/article/pii/S0925400519315230

4281 Yitong Zhang, Cong Shen, XuemeiLu, et al., Effects of defects in g-C3N4 on excited-state charge distribution and transfer: Potential for improved photocatalysis, Spectrochim. Acta A (2019) https://www.sciencedirect.com/science/article/pii/S1386142519310777

4282 Vytor P. Oliveira, Elfi Kraka, Francisco B. C. Machado, Pushing 3c–4e Bonds to the Limit: A Coupled Cluster Study of Stepwise Fluorination of First-Row Atoms, Inorg. Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.9b02458

4283 Yan-Fang Wu, Jie Wang, Jun-Quan Zhang, et al., Metal Site Segregation in Chair-Shaped MII4 Cluster: Crystallography, Mass Spectrometry, Magnetic and Optical Properties, Cryst. Growth Des. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.9b00883

4284 Barzin Safarkoopayeh, Alireza Abbasi, Abdol-Hadi Mokarizadeh, A 3D Polyoxoniobate-based Framework Showing Performance in Dye Removal from Aqueous Solution, Scientia Iranica (2019) http://scientiairanica.sharif.edu/article_21592.html

4285 Si-Cong Liu, Xue Li, Shi-Jun Li, Donghui Wei, Insight into Isothiourea‐Catalyzed Enantioselective Addition of Saturated Esters to Iminium Ions, Chem. Asian J. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/asia.201901163

4286 Jie Yuan, Runfeng Chen, Xingxing Tang, Direct population of triplet excited states through singlet–triplet transition for visible-light excitable organic afterglow, Chem. Sci., 10, 5031 (2019) https://pubs.rsc.org/en/content/articlelanding/2019/SC/C8SC05198D#!divAbstract

4287 Betül Sen, Ayşenur Aygun, Aysun Şavk, et al., Composites of Platinum-Iridium Alloy Nanoparticles and Graphene Oxide for the Dimethyl Amine Borane (DMAB) dehydrogenation at ambient conditions: An Experimental and Density Functional Theory Study, Sci. Rep., 9, 15543 (2019) https://www.nature.com/articles/s41598-019-52038-3

4288 Wenqin Li, Meng Li, Yan Jin, et al., Molecular structure and non-covalent interaction of 2-thiophenecarboxaldehyde and its monohydrated complex, J. Chem. Phys. 151, 164307 (2019) https://aip.scitation.org/doi/full/10.1063/1.5126126

4289 Shukang Jiang, Xiangtao Kong, Chong Wang, et al., Infrared Spectroscopy of Hydrogen Bonding Interactions in Neutral Dimethylamine-Methanol Complexes, . Phys. Chem. A (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b08630

4290 Rui Wei, Xiuting Chen, Yu Gong, Side-On OMoF2(η2-SO) and OWF2(η2-SO) Complexes Featuring Peroxo-Like Sulfur Monoxide Ligand, Inorg. Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.9b02766

4291 Peiwen Zhou, Linping Zhang, Yamin Dai, et al., Construction of a metallic silver nanoparticle-decorated bismuth oxybromide-based composite material as a readily recyclable photocatalyst, J. Clean. Prod. (2019) https://www.sciencedirect.com/science/article/pii/S0959652619338776

4292 Hai‐Feng Zheng, Jing Xu, Yi‐Hong Ding, Mono‐silicon isoelectronic replacement in CAl4: van't hoff/le bel carbon or not? J. Comput. Chem. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.26079

4293 Foroogh Arkan and Mohammad Izadyar, Structural modification as the pioneer strategy in competition of the porphyrin dye and perovskite solar cells: From dynamics to kinetics of the photovoltaic processes, Appl. Phys. Lett. 115, 183903 (2019) https://aip.scitation.org/doi/full/10.1063/1.5113901

4294 Hui-Jie Shen, Ya-Nan Duan, Ke Zheng, Chi Zhang, Re-determination of the Structure of a Water-Soluble Hypervalent Iodine(V) Reagent AIBX and Its Synthetic Utility in the Oxidation of Alcohols and Synthesis of Isoxazoline N-Oxides, J. Org. Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.joc.9b02328

4295 Hua Wang, Fei Sun, Zhibin Qu, Oxygen Functional Group Modification of Cellulose-Derived Hard Carbon for Enhanced Sodium Ion Storage, ACS Sustainable Chem. Eng. (2019) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.9b04676

4296 Tianyi Zhang, Miao Xu, Huan Ding, A Study on Binding Modes of HPV16/18 E6 Proteins with Small Molecule Inhibitors RITA and Curcumin, Life Sci. Res. (2019) http://smkx.hunnu.edu.cn/CN/abstract/abstract2244.shtml

4297 Anindita Pati, T.K.Kundu, Snehanshu Pal, Quantum chemical calculation based investigation of synergistic chelating between multiple Hydroxyamide ligands and La3+ ion, Comput. Theor. Chem. (2019) https://www.sciencedirect.com/science/article/pii/S2210271X19303391

4298 Xiaojing Yan, Pengcheng Zhu, Zhiguo Zhou, et al., Aggregation-induced emission enhancement (AIEE)-active boron-difluoride dyes with reversible mechanochromic fluorescence, RSC Adv., 9, 35872 (2019) https://pubs.rsc.org/en/content/articlehtml/2019/ra/c9ra07437f

4299 Zhen-Li Yang, Zhen Wang, Wenli Cao, et al., New green energetic materials based on unsymmetrically substituted pyrazole-tetrazine and hydroperchlorate thereof, New J. Chem. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/nj/c9nj04519h

4300 Meera Cheviri, Senthilkumar Lakshmipathi, Cobalt Phthalocyanine is a suitable scaffold for Lithium Polysulfide (Li2Sn n=2 to 8), Chem. Phys. Lett. (2019) https://www.sciencedirect.com/science/article/pii/S0009261419309236

4301 Ming Wen, Shihai Li, Jianjun Han, Ying Xue, Mechanism and enantioselectivity of the asymmetric [3+2]-annulation between N-methylindole and enoldiazoacetamide catalyzed by prolinate-coordinated dirhodium: A theoretical study, J. Mol. Graph. Model., 94, 107489 (2020) https://www.sciencedirect.com/science/article/pii/S1093326319306436

4302 Mansoureh Rakhshanipour, Hossein Sabet-Sarvestani, Hossein Eshghi, Performance studies of CO2 transformation to methanol by zwitterionic indenylammonium derivatives as a new class of carbon-centered organocatalysts, Struct. Chem. (2019) https://link.springer.com/article/10.1007/s11224-019-01436-4

4303 Maksim Y. Livshits, Michael D. Turlington, Carl O. Trindle, et al., Picosecond to Nanosecond Manipulation of Excited-State Lifetimes in Complexes with an FeII to TiIV Metal-to-Metal Charge Transfer: The Role of Ferrocene Centered Excited States, Inorg. Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.9b02316

4304 Kazutaka Shoyama, Magnus Mahl, Mundakkamattathil A. Niyas, et al., Palladium-Catalyzed [3 + 2] Annulation of Naphthalimide Acceptors and Thiophene Donors, J. Org. Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.joc.9b02372

4305 Hong-Xia Zhou, Fa-Yan Zhu, Hong-Yan Liu, et al., Hydrolysis mechanism of double six–membered ring pentaborate anion, Chem. Phys. Lett. (2019) https://www.sciencedirect.com/science/article/pii/S000926141930911X

4306 Yuan-Yuan Hu, Wei Luo, Cheng-Gui Hu, et al., The one-pot synthesis of homoleptic phenylphthalazine iridium(III) complexes and their application in high efficiency OLEDs, J. Lumin. (2019) https://www.sciencedirect.com/science/article/pii/S0022231319315492

4307 He Bian, Honghong Zhang, Dazhi Li, et al., Insight into the oxidative desulfurization mechanism of aromatic sulfur compounds over Ti-MWW zeolite: A computational study, Micropor. Mesopor. Mater. (2019) https://www.sciencedirect.com/science/article/pii/S1387181119306948

4308 P. Ramesh, M. Lydia Caroline, S. Muthu, et al., Spectroscopic, Hirshfeld surface, charge transfer excitation, condensed Fukui function and molecular docking investigations of 1-(3-Bromo-2-thienyl)-3-(4-butoxyphenyl)‑prop-2-en-1-one, Chem. Data Collect., 24, 100309 (2019) https://www.sciencedirect.com/science/article/pii/S2405830019300400

4309 Xianming Guo, Ting Wang, Yinjian Zheng, et al., Computational study of regiodivergent pathways in the copper-catalyzed borocyanation of 1,3-dienes: Mechanism and origin of regioselectivity, J. Organomet. Chem., 904, 121014 (2019) https://www.sciencedirect.com/science/article/pii/S0022328X19304577

4310 R. V. Rumyantsev, G. K. Fukin, Intramolecular Nonvalent Interactions in the EuII2 EuIII(μ-ORF)2(μ2-ORF)3(μ3-ORF)2(DME)2 Complex, Russ. J. Coord. Chem., 45, 767 (2019) https://link.springer.com/article/10.1134/S1070328419110058

4311 Olfa Noureddine, Sofian Gatfaoui, Silvia Antonia Brandán, Structural, docking and spectroscopic studies of a new piperazine derivative, 1-Phenylpiperazine-1,4-diium bis(hydrogen sulfate), J. Mol. Struct. (2019) https://www.sciencedirect.com/science/article/pii/S0022286019314607

4312 Vijaya Kumar, Hinge Nikolay, BlinovDipankar Roy, et al., The role of hydration effects in 5-fluorouridine binding to SOD1: insight from a new 3D-RISM-KH based protocol for including structural water in docking simulations, J. Comput. Aid. Mol. Des. (2019) https://link.springer.com/article/10.1007/s10822-019-00239-3

4313 Meigang Duan, Peng Li, Huifeng Zhao, et al., Actinide Endohedral and Exohedral Cubic Siloxanes: An(IV)@(HSiO1.5)8 and An(IV)&(RSiO1.5)8 (An = U, Np, Pu; R = H, Cl, OH), Eur. J. Inorg. Chem. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/ejic.201900952

4314 Tushar Taneja, Bishawajit Ganguly, Designing organic superacids from a highly strained sytem like cyclopropene: A computational study, Summer Research Fellowship Programme of India's Science Academies (2019) http://www.reports.ias.ac.in/report/18836/designing-organic-superacids-from-a-highly-strained-sytem-like-cyclopropene-a-computational-study

4315 Hao-Yu Gu, Ying Gao, Ying-Chen Duan, et al., Theoretically exploring the luminescence mechanism tuned by intermolecular weak interactions of a mechanochromic 9-anthryl gold(I) isocyanide complex, J. Photochem. Photobiol. A (2019) https://www.sciencedirect.com/science/article/pii/S1010603019314662

4316 Foroogh Arkan, Mohammad Izadyar, Advances in molecular engineering of organic-inorganic/inorganic halide perovskites: Photochemical properties behind the energy conversion ability, Solar Energy, 194, 51 (2019) https://www.sciencedirect.com/science/article/pii/S0038092X19310588

4317 Obaiah Pandeeti, Sathish B. Kumar, Pradeepta Panda, One-pot Synthesis of Benzotripyrrole Derivatives from 1H-pyrroles, New J. Chem. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/nj/c9nj04700j

4318 Golrokh Mahmoudzadeh, Reza Ghiasi, Hoda Pasdar, Solvent Influence on Structure and Electronic Properties of Si2Me4: A Computational Investigation Using PCM-SCRF Method, Russ. J. Phys. Chem. A, 93, 2244 (2019) https://link.springer.com/article/10.1134/S0036024419110207

4319 Xinxin Wang, Penji Yan, Xijiao Mu, Optical properties of S2 and S3 excited states of protonated schiff-base retinal chromophores in TPA, ECD and ROA, Spectrochim. Acta A (2019) https://www.sciencedirect.com/science/article/pii/S1386142519309229

4320 Eduarda S.Gil, Cláudia B. da Silva, Pablo A. Nogara, et al., Synthesis, photophysical characterization, CASSCF/CASPT2 calculations and CT-DNA interaction study of amino and azido benzazole analogues, J. Mol. Liq. (2019) https://www.sciencedirect.com/science/article/pii/S0167732219345003

4321 Sangavi Shanmugam, Santhanamoorthi Nachimuthu, Vijayakumar Subramaniam, DFT study of Adsorption of Ions on Doped and Defective Graphene, Mater. Today Comm. (2019) https://www.sciencedirect.com/science/article/pii/S2352492819309298

4322 Qing-Qing Pan, Zhi-Wen Zhao, Yong Wu, Yun Geng, Insight into the optoelectronic characteristics of diimide-based acceptors in organic solar cells by performing DFT calculation and molecular dynamics simulation, J. Mol. Graph. Model., 94, 107488 (2020) https://www.sciencedirect.com/science/article/pii/S1093326319307156

4323 Fengcai Li, Zhaojian Zheng, Guanglong Zhang, et al., Multicomponent supramolecular assemblies of 1(2H)-Phthalazinone and Tetrafluoroterephthalic acid: Understanding the role of hydrogen bonding on the structure and properties using experimental and computational analyses, Spectrochim. Acta A (2019) https://www.sciencedirect.com/science/article/pii/S1386142519310790

4324 Tingting Gao, Zhiyong Jiang, Bai Chen, et al., Axial chiral binaphthalene-diketopyrrolopyrrole dyads as efficient far-red to near-infrared circularly polarized luminescent emitters, Dyes Pigments (2019) https://www.sciencedirect.com/science/article/pii/S0143720819315141

4325 Juan Li, Akiber Chufo Wachemo, Gangqiang Yu, Xiujin Li, Enhanced anaerobic digestion performance of corn stalk pretreated with freezing-thawing and ammonia: An experimental and theoretical study, J. Clean. Prod. (2019) https://www.sciencedirect.com/science/article/pii/S0959652619339824

4326 Борисенко І.О., Оковитий С.І., РОЗРАХУНОК ЕНЕРГЕТИЧНИХ ХАРАКТЕРИСТИК ХІМІЧНИХ СПОЛУК КВАНТО-ХІМІЧНИМИ МЕТОДАМИ, (2017) https://www.researchgate.net/profile/Yulya_Martynenko/publication/336687235_3N-HINAZOLIN-4-ILIDENGIDRAZIDI_N-ZAHISENIH_AMINOKISLOT_TA_2-R-_AMINOALKIL-ALKARIL-_ARIL--124TRIAZOLO15-SHINAZOLINI_-_PERSPEKTIVNI_PROTIZAPALNI_AGENTI/links/5dad924b299bf111d4bf7423/3N-HINAZOLIN-4-ILIDENGIDRAZIDI-N-ZAHISENIH-AMINOKISLOT-TA-2-R-AMINOALKIL-ALKARIL-ARIL--1-2-4TRIAZOLO1-5-SHINAZOLINI-PERSPEKTIVNI-PROTIZAPALNI-AGENTI

4327 Danfeng Li, Dongping Chen, Fengyi Liu, Wenliang Wang, Role of glycine on sulfuric acid-ammonia clusters formation: Transporter or participator, J. Environ. Sci. (2019) https://www.sciencedirect.com/science/article/pii/S1001074219321229

4328 Adebayo A. Adeniyi, Jeanet Conradie, Substituent and isomeric effects on the reduction and oxidation potential of tris(β-diketonato) manganese (III) complexes: DFT and MESP analysis, South African J. Sci. Technol. (2019) satnt.ac.za/index.php/satnt/article/view/728/1590

4329 Fateme Bagherolhashemi, Mohammad Reza Bozorgmehr, Mohammad Momen-Heravi, Effect of Lysyllysine on non-covalent hybridization of single walled carbon nanotube by single-stranded DNA homodimer: in silico approach, J. Nanostruct. Chem. (2019) https://link.springer.com/article/10.1007/s40097-019-00320-1

4330 Sheng-Jie Lu, Transition from exohedral to endohedral geometries of anionic and neutral B4Sin (n = 4–15) clusters: quantum chemical calculations, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp05044b

4331 Na Chen, Xiaobing Wang, Yichao Wan, et al., Simulated Solar Light Driven Fe(III)/Fe(II) Redox Cycle for Roxarsone Degradation and Simultaneous Arsenate Immobilization, J. Hazard. Mater. (2019) https://www.sciencedirect.com/science/article/pii/S0304389419315894

4332 Feng Lu, Li Li, Xiaoxia Zhang, Yuxiu Nie, et al., Enhancement of Catalytic Activity of Hetero-Nuclear Bimetallic Cations for the C-H Bond Activation of Cyclohexane, J. Phys. Chem. A (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b05715

4333 Marwa Belkhiria, Melek Hajji, Ali Mechria, et al., Synthesis and structural studies of hexafluorophosphate-based organic salts: A combined experimental and computational analysis, J. Mol. Struct. (2019) https://www.sciencedirect.com/science/article/pii/S0022286019314462

4334 Bingbing Yang, Jinglan Wang, Shengxian Xu, et al., Four-coordinate N-heterocyclic carbene (NHC) copper(I) complexes bearing functionalized 3-benzyl-1-(pyridyl)-1H-imidazolylidene ligands: Synthesis, photophysical properties and computational study, Polyhedron (2019) https://www.sciencedirect.com/science/article/pii/S0277538719306850

4335 Qing Zhang, Zexing Cao, Persulfurated Coronene and Its Chalcogenide Analogues: Insight into Effects of the Peripheral Substitution, J. Phys. Chem. A (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b08401

4336 Lijuan Zhang, Dazhi Li, A theoretical investigation on the complexes of B3O3H3 with acetylene and its substituted derivatives, J. Mol. Model., 25, 332 (2019) https://link.springer.com/article/10.1007/s00894-019-4223-0

4337 Sarinya Hadsadee, Vinich Promarak, Taweesak Sudyoadsuk, et al., Theoretical Study on Factors Influencing the Efficiency of D–π′–A′–π–A Isoindigo-Based Sensitizer for Dye-Sensitized Solar Cells, J. Electron. Mater. (2019) https://link.springer.com/article/10.1007/s11664-019-07777-4

4338 Júlia Barabás, Jan Vanbuel, Piero Ferrari, et al., Non‐covalent Interactions and Charge Transfer between Propene and Neutral Yttrium‐Doped and Pure Gold Clusters, Chem. Eur. J. (2019) https://onlinelibrary.wiley.com/doi/10.1002/chem.201902794

4339 B. S. Hou, Q. H. Zhang, Y. Y. Li, et al., A pyrimidine derivative as a high efficiency inhibitor for the corrosion of carbon steel in oilfield produced water under supercritical CO2 conditions, Corros. Sci. (2019) https://www.sciencedirect.com/science/article/pii/S0010938X19314982

4340 Sofia K. Emashova, Aleksei Titov, Oleg A. Filippov, et al., Luminescent AgI complexes with 2,2′‐bipyridine derivatives featuring [Ag‐(CF3)2Pyrazolate]4 units, Eur. J. Inorg. Chem. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/ejic.201901050

4341 Xing Zhang, Xiaoli Du, Jirong Song, Jie Huang, Synthesis, crystal structure, hydrogen bonding interactions analysis of novel acyl thiourea derivative, J. Phys. Org. Chem. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/poc.4016

4342 Gaojie Yan, Qiong Wu, Qinnan Hu, et al., Theoretical design of novel high energy metal complexes based on two complementary oxygen-rich mixed ligands of 4-amino-4H-1,2,4-triazole-3,5-diol and 1,1′-dinitramino-5,5′-bistetrazole, J. Mol. Model., 25, 340 (2019) https://link.springer.com/article/10.1007/s00894-019-4246-6

4343 Steve Scheiner, Mariusz Michalczyk, Rafał Wysokińsk, Wiktor Zierkiewicz, Structures and Energetics of Clusters Surrounding Diatomic Anions Stabilized by Hydrogen, Halogen, and other Noncovalent Bonds, Chem. Phys. (2019) https://www.sciencedirect.com/science/article/pii/S0301010419307396

4344 Aidar R.Yarullin, Michail YuOvchinnikov, Sergey L.Khursan, et al., The substituent effects on the [3+2] cycloaddition of nitrile oxides generated by photooxidation of arylazides to acetonitrile, J. Mol. Graph. Model. (2019) https://www.sciencedirect.com/science/article/pii/S1093326319305911

4345 Hanyu Zhang, Arthur C. Reber, Lijun Geng, et al., Formation of Al+(C6H6)13 The Origin of Magic Number in Metal–Benzene Clusters Determined by the Nature of the Core, CCS Chem, 1, 571 (2019) https://www.chinesechemsoc.org/doi/pdf/10.31635/ccschem.019.20190033

4346 Rabeeh Khorrampour, Heidar Raissi, Molecular Insight into Adsorption Affinities of Carmustine Drug on Boron and Nitrogen Doped Functionalized Single-walled Carbon Nanotubes Using Density Functional Theory Including Dispersion Correction Calculations and Molecular Dynamics Simulation, J. Biomol. Struct. Dyn. (2019) https://www.tandfonline.com/doi/full/10.1080/07391102.2019.1692071

4347 Marcela Vettorazzi, Daniel Insuasty, Santiago Lima, et al., Design of new quinolin-2-one-pyrimidine hybrids as sphingosine kinases inhibitors, Bioorg. Chem. (2019) https://www.sciencedirect.com/science/article/pii/S0045206819312362

4348 Alexander Tries, Silvio Osella, Pengfei Zhang, et al., Gigantic Binding Energy and Ultrafast Formation of Excitons in Graphene Nanoribbons, Arxiv (2019) https://arxiv.org/ftp/arxiv/papers/1911/1911.04431.pdf

4349 Zhu-Zhu Sun, Shuai Feng, Wei-Lu Ding, Probing impacts of π-conjugation and multiarm on the performance of two-dimensionally expanded small molecule hole-transporting materials: A theoretical investigation, Synth. Met., 259, 116219 (2020) https://www.sciencedirect.com/science/article/pii/S0379677919306629

4350 Hui Fu, Xinyu Wang, Haina Sang, Dissolution behavior of microcrystalline cellulose in DBU-based deep eutectic solvents: Insights from spectroscopic investigation and quantum chemical calculations, J. Mol. Liq. (2019) https://www.sciencedirect.com/science/article/pii/S0167732219352092

4351 Pin‐Wen Huang, Understanding the Stability Trend Along Light Lanthanide Complexes with an Ehtylenediamine‐Type Ligand: A Quantum Chemical Study, ChemistrySelect (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/slct.201902887

4352 Faizan Ullah, Naveen Kosar, Asghar Ali, et al., Design of Novel inorganic alkaline earth metal doped aluminum nitride complexes (AEM@Al12N12) with high chemical stability, improved electronic properties and large nonlinear optical response, Optik (2019) https://www.sciencedirect.com/science/article/pii/S0030402619316900

4353 Ricardo Pino-Rios, Diego Inostroza, Gloria Ines Cardenas-Jiron, William Tiznado, Orbital-Weighted Dual Descriptor for the Study of Local Reactivity of Systems with (Quasi-) Degenerate States, J. Phys. Chem. A (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b07516

4354 Xiaokai Xu, Yan Zhang, Bowen Li, Ximeng Chen, Ab initio calculation of electrostatic potentials for C$_{60}$ and C$_{80}$, J. Phys. B (2019) https://iopscience.iop.org/article/10.1088/1361-6455/ab5747/meta

4355 Fábiodo Nascimento Ávila, Luciana Gregórioda Silva Souza, Pedro Bastosde Macedo Carneiro, et al., Anti-inflammatory diterpenoids from the Brazilian alga Dictyota menstrualis, Algal Res., 44, 101695 (2019) https://www.sciencedirect.com/science/article/pii/S2211926419302243

4356 Igor K Petrushenko, Alexandra I Tsar'kova, Nikolay I Tihonov, Konstantin B Petrushenko, Valine adsorption on pristine and N-doped graphenes: DFT, AIM, and IGM study, Mater. Res. Express (2019) https://iopscience.iop.org/article/10.1088/2053-1591/ab5841/meta

4357 Ya Ru Zhao, Ting Ting Bai, Li Na Jia, et al., Probing the Structural and Electronic Properties of Neutral and Anionic Lanthanum-Doped Silicon Clusters, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b07184

4358 Sergey A. Adonin, Mikhail A. Bondarenko, Alexander S. Novikov, Five new Sb(V) bromide complexes and their polybromide derivatives with pyridinium-type cations: structures, thermal stability and features of halogen···halogen contacts in solid state, Inorg. Chim. Acta (2019) https://www.sciencedirect.com/science/article/pii/S0020169319313532

4359 Hongjie Zhu, Lingxuan Gong, Zhengkui Li, Construction and mechanism of a novel Z-scheme photocatalyst α-Fe2O3/P3HT with O-Ti-O for organic pollutant degradation under visible light, Appl. Surf. Sci. (2019) https://www.sciencedirect.com/science/article/pii/S0169433219334555

4360 Irina Jana, Sumit Naskar, Mousumi Das, Dhananjay Nandi, Probing the molecular structure and properties of neutral and anionic ground states of SO2 and CO2, Eur. Phys. J. D, 73, 233 (2019) https://link.springer.com/article/10.1140/epjd/e2019-100314-2

4361 Liangying Wang, Xinyi Cai, BinBin Li, et al., Achieving Enhanced Thermally Activated Delayed Fluorescence Rates and Shortened Exciton Lifetimes by Constructing Intramolecular Hydrogen Bonding Channels, ACS Appl. Mater. Interfaces (2019) https://pubs.acs.org/doi/abs/10.1021/acsami.9b16073

4362 Krishnan Sarojini Devi, Palaniappan, Subramani, Shanmugasundaram Parthiban, Namadevan Sundaraganesan, One-pot synthesis, spectroscopic characterizations, quantum chemical calculations, docking and cytotoxicity of 1-((dibenzylamino)methyl)pyrrolidine-2,5-dione open, J. Mol. Struct. (2019) https://www.sciencedirect.com/science/article/pii/S0022286019315121

4363 Ruipeng Yan, Ranjing Zhu, Yifan Su, et al., Theoretical Study of Tetrel-Bonding Interactions between H3XF (X = Ge, Si) and Aromatic Ring Compounds, J. Adv. Phys. Chem. (2019) https://www.hanspub.org/journal/PaperInformation.aspx?paperID=30272

4364 Chanatkran Prommin, Khanittha Kerdpol, Tinnakorn Saelee, Nawee Kungwan, Effects of Pi-expansion, Additional Hydroxyl and Substitution on the Excited State Single and Double Proton Transfer of 2-Hydroxybenzaldehyde and its Relative Compounds: TD-DFT Static and Dynamic Study, New J. Chem. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/nj/c9nj05055h

4365 Shi-Ping Peng, Yi Zhao, Convolutional neural networks for the design and analysis of non-fullerene acceptors, J. Chem. Inf. Model. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jcim.9b00732

4366 Xiufang Hou, Feng Fu, Chuan Bai, Guoming Lei, Boron nitride B11N12M+ (M = B, Al, Ga, and In) nanocages as a catalyst for CO oxidation by N2O: A density functional study, Comput. Theor. Chem. (2019) https://www.sciencedirect.com/science/article/pii/S2210271X19303561

4367 Zhongshuai Liang, Xin Zheng, Hailong Wang, Xueye Wang, Theoretical investigation of a cation‐controllable molecular shuttle of tetracationic cyclophane J. Phys. Org. Chem. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/poc.4036

4368 Fouad Chafaa, Abdelmalek Khorief Nacereddine, Abdelhafid Djerourou, Unravelling the mechanism and the origin of the selectivity of the [3 + 2] cycloaddition reaction between electrophilic nitrone and nucleophilic alkene, Theor. Chem. Acc., 138, 123 (2019) https://link.springer.com/article/10.1007/s00214-019-2510-6

4369 Junjiang Miao, Zhenhai Xiong, Yi Gao, Unexpectedly Strong Xe Binding by Host-Guest Interaction, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp05562b

4370 Duanhui Si, Xuedan Song, Hongjiang Li, et al., Study of the mechanisms of dialkyl carbonates directly formed from carbon dioxide and alcohols: New insights from kinetic and thermodynamic processes, Mol. Catal. (2019) https://www.sciencedirect.com/science/article/pii/S2468823119305577

4371 Yechang Feng, Zhuangzhuang Chu, Limin Man, et al., Fishbone-Like Polymer from Green Cationic Polymerization of Methyl Eleostearate as Biobased Nontoxic PVC Plasticizer, ACS Sustainable Chem. Eng. (2019) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.9b04394

4372 Cuihuan Geng, Rongxiu Zhu, Dongju Zhang, et al., Solvent dependence of the stereoselectivity in bipyridine N,N′-dioxide catalyzed allylation of aromatic aldehydes: A computational perspective, Mol. Catal. (2019) https://www.sciencedirect.com/science/article/pii/S2468823119305723

4373 Mei Wen, Zhuo Zhe Li, An Yong Li, OBCN isomerization, noble gas inserting compounds of identical valence electron number species: stability and bonding, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp04980k

4374 Yu Zhou, Shida Gong, Xianzhen Xu, et al., The interactions between polar solvents (methanol, acetonitrile, dimethylsulfoxide) and the ionic liquid 1-ethyl-3-methylimidazolium bis(fluorosulfonyl)imide, J. Mol. Liq. (2019) https://www.sciencedirect.com/science/article/pii/S0167732219349049

4375 Dongping Chen, Danfeng Li, Changwei Wang, et al., Formation mechanism of methanesulfonic acid and ammonia clusters: A kinetics simulation study, Atoms. Envir. (2019) https://www.sciencedirect.com/science/article/pii/S1352231019308003

4376 He Bian, Aiting Kan, Zhilin Yao, et al., Impact of Functional Group Methylation on the Disaggregation Trend of Asphaltene: A Combined Experimental and Theoretical Study, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b07695

4377 Jianyong Yuan, Yizhong Yuan, Xiaohui Tian, et al, Photo-Switchable Boronic Acid Derived Salicylidenehydrazone Enabled by Photochromic Spirooxazine and Fulgide Moieties: Multiple Responses of Optical Absorption, Fluorescence Emission, and Quadratic Nonlinear Optics, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b08050

4378 Ning Wan, Qi Wang, Yuqi Geng, et al., Recovery of Au(III) from acidic chloride media by homogenous liquid-liquid extraction with UCST-type ionic liquids, ACS Sustainable Chem. Eng. (2019) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.9b05602

4379 Yuan Zhang, Hong-Qiang Wang, Yuan-Yuan Zhao, Yong-Qing Qiu, Novel cyclic and linearizing cyclic Pd(II) nanohoop-based cordination complexes achieving nonlinear optical activity transparency trade-off optimization, Org. Elect. (2019) https://www.sciencedirect.com/science/article/pii/S1566119919305919

4380 Md. Motin Seikh, Prasanta Bandyopadhyay, Soumyadip Ray, Unraveling the regioselectivity of odd electron halogen bond formation using electrophilicity index and chemical hardness parameters, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp05374c

4381 Adrian M.V.Brânzanic, Ulf Ryde, Radu Silaghi-Dumitrescu, Importance of the iron–sulfur component and of the siroheme modification in the resting state of sulfite reductase, J. Inorg. Biochem. (2019) https://www.sciencedirect.com/science/article/pii/S016201341930340X

4382 Adriano M. Luchi, Roxana N. Villafañe, J. Leonardo Gómez Chávez, et al., Combining Charge Density Analysis with Machine Learning Tools To Investigate the Cruzain Inhibition Mechanism, ACS Omega (2019) https://pubs.acs.org/doi/full/10.1021/acsomega.9b01934

4383 Ayesha Ashraf, Kevin Carter-Fenk, John M. Herbert, et al. Interaction of Graphene Quantum Dots with Oligothiophene: A Comprehensive Theoretical Study, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b08090

4384 Zhuo Zhe Li, Mei WenAn Yong Li, RgnBe3B3+: theoretical investigation of Be3B3+ and its rare gas capability, J. Mol. Model., 25, 349 (2019) https://link.springer.com/article/10.1007/s00894-019-4248-4

4385 Yi Yuan, Jia‐Ling Liao, Shao‐Fei Ni, et al., Boosting Efficiency of Near‐Infrared Organic Light‐Emitting Diodes with Os(II)‐Based Pyrazinyl Azolate Emitters, Adv. Func. Mater. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/adfm.201906738

4386 Yan-Mei Chen, Cong-Zhi Wang, Qun-Yan Wu, et al., Complexation of trivalent lanthanides and actinides with diethylenetriaminepentaacetic acid: Theoretical unraveling of bond covalency, J. Mol. Liq. (2019) https://www.sciencedirect.com/science/article/pii/S0167732219354352

4387 Yishan Chen, Lifeng Yao, Fan Wang, Synergistic and antagonistic interplay between tetrel bond and pnicogen bond in complexes involving ring compounds, J. Mol. Model., 25, 351 (2019) https://link.springer.com/article/10.1007/s00894-019-4206-1

4388 Xiaoyu Zhou, Xue-Peng Zhang, Weikang Li, et al., Unraveling mechanisms of the uncoordinated nucleophiles: theoretical elucidations of the cleavage of bis(p-nitrophenyl) phosphate mediated by zinc-complexes with apical nucleophiles, RSC Adv., 9, 37696 (2019) https://pubs.rsc.org/en/content/articlehtml/2019/ra/c9ra06737j

4389 Yue Sun, Meiying Zhu, Yonglin Yao, et al., A novel approach for the selective extraction of Li+ from the leaching solution of spent lithium-ion batteries using benzo-15-crown-5 ether as extractant, Sep. Purif. Technol. (2019) https://www.sciencedirect.com/science/article/pii/S138358661933655X

4390 Abdelilah Benallou, Habib El Alaoui El Abdallaoui, The aromatic character of the transition state structures (TSs) involved in pseudocyclic reactions of fluorinated compounds, J. Fluor. Chem. (2019) https://www.sciencedirect.com/science/article/pii/S0022113919303173

4391 Yijin Yuan, Lizhen Feng, Ning Xie, et al., Rapid photochemical decomposition of perfluorooctanoic acid mediated by a comprehensive effect of nitrogen dioxide radicals and Fe3+/Fe2+ redox cycle, J. Harzard. Mater. (2019) https://www.sciencedirect.com/science/article/pii/S030438941931684X

4392 Bin Wang, Chunying Rong, Pratim K. Chattaraj, Shubin Liu, A comparative study to predict regioselectivity, electrophilicity and nucleophilicity with Fukui function and Hirshfeld charge, Theor. Chem. Acc., 138, 124 (2019) https://link.springer.com/article/10.1007/s00214-019-2515-1

4393 Maohuai Wang, Zhaojie Wang, Sainan Zhou, et al., Strain-controlled carbon nitride: a continuously tunable membrane for gas separation, Appl. Surf. Sci. (2019) https://www.sciencedirect.com/science/article/pii/S0169433219334919

4394 Yuxiao Wang, Ying Yu, Yeqiang Tan, et al., Affinity Laminated Chromatography Membrane Built‐in Electrodes for Suppressing Polysulfide Shuttling in Lithium–Sulfur Batteries, Adv. Energ. Mater. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/aenm.201903233

4395 Yuan-Yuan Ma, Miao Yan, Hai-Ru Li, et al., Probing the Fluxional Bonding Nature of Rapid Cope rearrangements in Bullvalene C10H10 and Its Analogs C8H8, C9H10, and C8BH9, Sci. Rep., 9, 17074 (2019) https://www.nature.com/articles/s41598-019-53488-5

4396 Xiaoping Xu, Shaohui Zheng, Designing new donor materials based on functionalized DCCnT with different electron‐donating groups: A density functional theory (DFT) and time dependent density functional theory (TDDFT)‐based study, Int. J. Quantum Chem. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.26112

4397 Juanxia Kang, Yongcheng Wang, Jingjing Wu, Zhiming Zhu, Theoretical investigations of spin‐orbit coupling and intersystem crossing in reaction carbon dioxide activated by [Re(CO)2]+, Int. J. Quantum Chem. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.26109

4398 Hossein Farrokhpour, Samaneh Khoshkhou, Theoretical study of the desorption of neutral and ionic alkali metal atoms from the excited Li+(H2O)n = 1‐4 and Na+(H2O)n = 1‐4 cluster models: Electronic excitation charge transfer, Int. J. Quantum Chem. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.26104

4399 Hui Weng, Yunyang Teng, Qi Sheng, et al., Theoretical study of substituent effects on electride characteristics and the nonlinear optical properties of Li@calix[4]pyrrole, RSC Adv., 9, 37919 (2019) https://pubs.rsc.org/en/content/articlehtml/2019/ra/c9ra08758c

4400 A. Viji, V. Balachandran, S. Babiyana, et al., Molecular docking and quantum chemical calculations of 4-methoxy-{2-[3-(4-chlorophenyl)-5-(4-(propane-2-yl) PHENYL)-4, 5-dihydro-1H-pyrazol-1-yl]- 1, 3-thiazol-4-yl}phenol, J. Mol. Struct. (2019) https://www.sciencedirect.com/science/article/pii/S0022286019315613

4401 Guanyu Jiang, Feiyan Li, Xiangpeng Kong, et al., Suppression of aggregation caused quenching in U-shaped thermally activated delayed fluorescence molecules: Tert-butyl effect, J. Lumin. (2019) https://www.sciencedirect.com/science/article/pii/S002223131931573X

4402 Hossein Sabet-Sarvestani, Mohammad Izadyar, Hossein Eshghi and nazanin norozi shad, Evaluation and understanding the performances of various derivatives of carbonyl-stabilized Phosphonium ylides in CO2 transformation to cyclic carbonates, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp05211a

4403 Nina Podjed, Petra Stare, R. Cerc Korosec, et al., 3-amino-1-propanol and N-methylaminoethanol: coordination to zinc(II) vs. decomposition to ammonia? New J. Chem. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/nj/c9nj05005a

4404 Qian Wang, Yanli Shao, Ming Lu, Salt formation: route to improve energetic performance and molecular stability simultaneously, Cryst. Growth Des. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.9b00997

4405 Hongwei Song, Hongmei Zhao, Yuanyuan Guo, et al., Distinct Excited-State Dynamics of Near-Orthogonal Perylenimide Dimer: Conformational Planarization versus Symmetry Breaking Charge Transfer, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b10812

4406 Hongxia Zhou, Fayan Zhu, Hongyan Liu, et al., Mechanism for hydrolysis of double six‐membered ring tetraborate anion, Int. J. Quantum Chem. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.26118

4407 Jinchao Wang, Theoretical Study on Molecular Charge Transfer of Triphenylamine Dyes, Thesis for Master Degree of Liaoning University (2019) http://cdmd.cnki.com.cn/Article/CDMD-10140-1019174258.htm

4408 Jiaqi Li, Jiajia Zhao, Xindi Wang, et al., Novel Angiotensin-Converting Enzyme-Inhibitory Peptides From Fermented Bovine Milk Started by Lactobacillus helveticus KLDS.31 and Lactobacillus casei KLDS.105: Purification, Identification, and Interaction Mechanisms, Front. Microbiol. (2019) https://www.frontiersin.org/articles/10.3389/fmicb.2019.02643/full

4409 Yongxin Xu, Xiao Xu, Minjie Li, WencongLu, Prediction of photoelectric properties, especially power conversion efficiency of cells, of IQ1 and derivative dyes in high-efficiency dye-sensitized solar cells, Solar Energy, 195, 82 (2020) https://www.sciencedirect.com/science/article/pii/S0038092X1931134X

4410 Faezeh Farsinia, Maryam Dehestani, Mehdi Molaei, Investigation of structural stability, electronic properties of S-doped CdSe using ab initio calculations, Struct. Chem. (2019) https://link.springer.com/article/10.1007/s11224-019-01449-z

4411 Mengdi Guo, Haiming Wu, Mengzhou Yang, Zhixun Luo, Acetone Dimer Hydrogenation under Vacuum Ultraviolet——Intracluster Trimolecular Dissociation Mechanism, J. Phys. Chem. A (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b08833

4412 Jian-Jie Wang, Yao-Dong Song, Qian-Ting Wang, Theoretical study of electronic and nonlinear optical properties of Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane derivative with an extended π conjugation, Theor. Chem. Acc., 139, 4 (2020) https://link.springer.com/article/10.1007/s00214-019-2517-z

4413 Mikhail Miroshnikov, Keiko Kato, Ganguli Babu, et al., Nature-Derived Sodium-Ion Battery: Mechanistic Insights into Na-Ion Coordination within Sustainable Molecular Cathode Materials, ACS Appl. Energy Mater. (2019) https://pubs.acs.org/doi/full/10.1021/acsaem.9b01526

4414 R. Moreno-Fuquen, K. Arango-Daraviña, E. Garcia, J.-C. Tenorio, J. Ellena, Synthesis, spectroscopic (FT–IR and UV–Vis), crystallographic and theoretical studies, and a mol­ecular docking simulation of an imatinib-like template, Acta Cryst., C75, 1681 (2019) https://scripts.iucr.org/cgi-bin/paper%3Fky3191

4415 Yujuan Xie, Ning Du, Shengping Yu, et al., Unraveling the Structure-Dependent Radiative and Non-Radiative Decays in (CdSe)13 Clusters through First-Principles Calculations, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b09152

4416 Zhengyang Gao, Xiaoshuo Liu, Ang Li, et al., The effect of SO2 on adsorption of element lead (Pb0) toward activated carbon in coal-fired power plants, Acta Scientiae Circumstantiae, 39, 3732 (2019) http://html.rhhz.net/hjkxxb/html/20190304005.htm

4417 Sai Saravanan Ambi Venkataramanan, Ramalingam Anantharaj, DFT Study on Interaction of Estrone and Imidazolium-Based Hydrophobic Ionic Liquids, Advances in Quantum Communication and Information (2019) https://www.intechopen.com/online-first/dft-study-on-interaction-of-estrone-and-imidazolium-based-hydrophobic-ionic-liquids

4418 Batoul Makiabadi, Mohammad Zakarianezhad, Somaye Esfandiarpoor, Influence of CO2 Molecules Adsorption on the Electronic Properties of Zigzag and Armchair ZnO Nanotubes, J. Nano Res., 60, 51 (2019) https://www.scientific.net/JNanoR.60.51

4419 Kun Wang, Simin Zhu, Xiaowei Wu, Weihua Zhu, Computational insight into energetic cage derivatives based on hexahydro‐1,3,5‐trinitro‐1,3,5‐triazine, J. Chin. Chem. Soc. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/jccs.201900347

4420 Kun Qian, Chunrong Qu, Xiangyu Ma, et al., Tuning Near Infrared II Emitting Wavelength of Small Molecule Dyes by Single Atom Alteration, Chem. Commun. (2019) https://pubs.rsc.org/en/content/articlelanding/2019/cc/c9cc08434g

4421 Zhaoyang Ju, Xiaoqian Yao, Zhifan Luo, et al., Theoretical studies on the noncovalent interaction of fructose and functionalized ionic liquids, Carbohyd. Res. (2019) https://www.sciencedirect.com/science/article/pii/S0008621519301818

4422 Athis Watwiangkham, Thantip Roongcharoen, Nawee Kungwan, Effect of nitrogen substitution and π-conjugation on photophysical properties and excited state intramolecular proton transfer reactions of methyl salicylate derivatives: Theoretical investigation, J. Photochem. Photobiol. A (2019) https://www.sciencedirect.com/science/article/pii/S1010603019316545

4423 I. Shtepliuk, I.G. Ivanov, N. Pliatsikas, et al., Interplay between thin silver films and epitaxial graphene, Surf. Coat. Tech., 381, 125200 (2020) https://www.sciencedirect.com/science/article/pii/S0257897219311909

4424 Wenjia Kong, Yue Gao, Qinyan Yue, Performance optimization of CdS precipitated graphene oxide/polyacrylic acid composite for efficient photodegradation of chlortetracycline, J. Hazard. Mater. (2019) https://www.sciencedirect.com/science/article/pii/S0304389419317340

4425 Shuang Xu, Jiawen Zhao, Qianqian Yu, et al., Understanding how specific functional groups in humic acid affect the sorption mechanisms of different calcinated layered double hydroxides, Chem. Eng. J. (2019) https://www.sciencedirect.com/science/article/pii/S1385894719330487

4426 Fan Huang, Mingming Liu, Maoqiang Xie, et al., A combined study on the skeletal vibration of aminopyrine by terahertz time-domain spectroscopy and DFT simulation, Optik (2019) https://www.sciencedirect.com/science/article/pii/S003040261931811X

4427 Manas Ghara, Sudip Pan, Pratim Kumar Chattaraj, Donor-Acceptor vs Electron-Shared Bonding: Triatomic SinC3-n (n≤3) Clusters Stabilized by Cyclic Alkyl(amino) Carbene, J. Phys. Chem. A (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b09807

4428 Yanhong Liu, Yiying Yang, Rongxiu Zhu, et al., DFT Study on Photosensitizer-Free Visible-Light-Mediated Au-Catalyzed cis-Difunctionalization of Alkynes: Mechanism and Selectivities, as Compared to Rh Catalysis, J. Org. Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.joc.9b02681

4429 Amal Smaoui, Khaled Essalah, Taoufik Boubaker, et al., First-principles study of the reaction mechanism governing the SNAr of the dimethylamine on 2-methoxy-5-nitrothiophenes, Theor. Chem. Acc., 139, 6 (2020) https://link.springer.com/article/10.1007/s00214-019-2519-x

4430 A. Daneshvar, S. Hajiyan, M. Moosavi, A Quantum Study on the Fe-Containing Ionic Liquids, 22nd Iranian Physical Chemistry Conference (2019) http://physchem22.ir/Areas/Panel/Hamayesh/1/59be72e3-7b94-4745-8f64-18e324ef1bb2/Asar/1089/IPCC22-1086___93527.pdf

4431 Pin-Wen Huang, Cong-Zhi Wang, Qun-Yan Wu, et al., Quantum chemical studies of selective back-extraction of Am(III) from Eu(III) and Cm(III) with two hydrophilic 1,10-phenanthroline-2,9-bis-triazolyl ligands, Radiochim. Acta (2019) https://www.degruyter.com/view/j/ract.ahead-of-print/ract-2019-3197/ract-2019-3197.xml

4432 Dijana Saftić, Mirosława Studzińska, Edyta Paradowska, et al., COMPARATIVE STUDY OF THE EFFECTS OF ortho-, meta- and para-CARBORANES (C2B10H12) ON THE PHYSICOCHEMICAL PROPERTIES, CYTOTOXICITY AND ANTIVIRAL ACTIVITY OF URIDINE AND 2’-DEOXYURIDINE BORON CLUSTER CONJUGATES, Bioorg. Chem. (2019) https://www.sciencedirect.com/science/article/pii/S0045206819308442

4433 Yang Wang, Ling-Bo Qu, Yu Lan, Donghui Wei, Origin of regio‐ and stereoselectivity in the NHC‐catalyzed reaction of alkyl pyridinium with aliphatic enal, ChemCatChem (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/cctc.201901965

4434 Yun Liu, Yan Lin, Yanlin Tang, Spectral Calculation of Cucurbituril[n] Molecule Based on Density Functional Theory, IOP Conf. Ser.: Earth Environ. Sci., 384, 012034 (2019) https://iopscience.iop.org/article/10.1088/1755-1315/384/1/012034/pdf

4435 Jie Zhou, Ledong Zhu, Jinfeng Chen, et al., Degradation mechanism for Zearalenone ring-cleavage by Zearalenone hydrolase RmZHD: A QM/MM study, Sci. Total. Environ. (2019) https://www.sciencedirect.com/science/article/pii/S0048969719358929

4436 Yuting Chu, Sidi Zhu, Mingzhu Xia, et al., Methionine-montmorillonite composite – A novel material for efficient adsorption of lead ions, Adv. Powder. Technol. (2019) https://www.sciencedirect.com/science/article/pii/S0921883119304352

4437 Yuting Chu, Muhammad Asim Khan, Mingzhu Xia, et al., Synthesis and Mechanism of Adsorption Capacity of Modified Montmorillonite with Amino Acids for 4-Acetaminophenol Removal from Wastewaters, J. Chem. Eng. Data (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jced.9b00795

4438 Zhu-Zhu Sun, Shuai Feng, Wei-Lu Ding, Integrated probing the influence of dye acceptor with several electron withdrawing groups for dye-sensitized solar cells, Solar Energy, 195, 491 (2020) https://www.sciencedirect.com/science/article/pii/S0038092X19311764

4439 Hind Guemmour, Djaffar Kheffache, Theoretical investigation of the self-association of antitumor drug imexon, Chem. Pap. (2019) https://link.springer.com/article/10.1007/s11696-019-01014-2

4440 Liang Song, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju, Molecular Modeling on Morphology of 3,4-Bis(3-nitrofurazan-4-yl)furoxan Crystals in Dichloroethane or Benzene Mixture Solvents, J. Mol. Model., 25, 373 (2019) https://link.springer.com/article/10.1007/s00894-019-4260-8

4441 Marcela M.L. Tormena, Rodrigo M. Pontes, A DFT/EDA study of ethanol decomposition over Pt, Cu and Rh metal clusters, Mol. Catal. (2019) https://www.sciencedirect.com/science/article/pii/S2468823119305528

4442 Xiao-Feng Wu, Ya-Xuan Cheng, Jin-Chang Guo, CLiAl2E and CLi2AlE (E = P, As, Sb, Bi): Planar Tetracoordinate Carbon Clusters with 16 and 14 Valence Electrons, ACS Omega (2019) https://pubs.acs.org/doi/full/10.1021/acsomega.9b02869

4443 Dongping Chen, Danfeng Li, Changwei Wang, et al., Atmospheric implications of hydration on the formation of methanesulfonic acid and methylamine clusters: A theoretical study, Chemosphere (2019) https://www.sciencedirect.com/science/article/pii/S004565351932778X

4444 Wei Feng, Changyan Zhu, Xingman Liu, et al., BPt4S4 cluster: a planar tetracoordinate boron system with three charges all at their global energy minima, New J. Chem. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/nj/c9nj05456a

4445 Cong Liu, Jiehuan Chen, Chao Xu, et al., AIEgens with bright mechanoluminescence and thermally activated delayed fluorescence derived from (9H-carbazol-9-yl)(phenyl)methanone, Dyes Pigments (2019) https://www.sciencedirect.com/science/article/pii/S0143720819323915

4446 Tingting Chen, Huiling Tan, Qibin Chen, et al., Towards High-efficient Chiral Separation Using Hierarchically Porous HROP@silica-gel-sheet Composite, ACS Appl. Mater. Interfaces (2019) https://pubs.acs.org/doi/abs/10.1021/acsami.9b17657

4447 Jun Yi, Naoki Nakatani, Kotohiro Nomura, Masahiko Hada, Time-dependent DFT study of K-edge spectra for vanadium and titanium complexes: Effects of chloride ligands on pre-edge features, Phys. Chem. Chem. Phys. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp05891e

4448 Jinglan Dong, Xiao Geng, Yanfeng Liu, Zhengyang Gao, DFT Study on Adsorption Mechanism of Trace Element Mercury by Active SiO2 in Fly Ash, J. Chin. Soc. Power Eng., 39, 919 (2019) http://jcspe.speri.com.cn/CN/abstract/abstract1794.shtml

4449 Mahdi Rezaei-Sameti, Elham Shiravand, The thermodynamic, quantum, AIM and NBO study of the interaction of pyrazinamide drug with the pristine and transition metal-doped B12P12, Adsorption (2019) https://link.springer.com/article/10.1007/s10450-019-00181-8

4450 Esaú Álvarez Buendía, Alberto Vela Amieva, COMPUESTOS HIPERCOORDINADOS DE METALES ALCALINOS Y ALCALINOTÉRREOS, in 54°Congreso Mexicano de Química y 38°Congreso Nacional de Educación Química Trabajos estudiantiles y profesionales de Química Teórica y Computacional (QTyC) (2019) http://sqm.org.mx/PDF/2019/CMC/CMC-SQM-QTYC-2019.pdf

4451 Julián Cruz-Borbolla, Simplicio González-Montiel, José Manuel Vásquez-Pérez, Noemí Andrade-López, ESTUDIO COMPUTACIONAL DE LA PRESENCIA DE INTERACCIONES C–HORTHO•••PD EN COMPLEJOS DE PALADIO DERIVADOS DE LIGANTES TETRAAZUFRADOS-DIFLUORADOS, in 54°Congreso Mexicano de Química y 38°Congreso Nacional de Educación Química Trabajos estudiantiles y profesionales de Química Teórica y Computacional (QTyC), 40 (2019) http://sqm.org.mx/PDF/2019/CMC/CMC-SQM-QTYC-2019.pdf

4452 Feng Tang, Jiayu Xiong, Boya Zhang, et al., Theoretical Determination of Total Electron-impact Ionization Cross Sections of Dichlorodifluoromethane (R12) and Tetrafluoroethane (R134), 2019 5th International Conference on Electric Power Equipment - Switching Technology (ICEPE-ST) (2019) https://ieeexplore.ieee.org/abstract/document/8928811

4453 Meenakshi Sundaram Soma Sundarama, Selvam Karthick, Krishnamurty Sailaja, et al., Theoretical study on cyclophane amide molecular receptors and its complexation behavior with TCNQ, J. Photochem. Photobiol. B (2019) https://www.sciencedirect.com/science/article/pii/S1011134419315039

4454 Bingqing Sun, Lei Liu, Co-effects of the electron transfer and intersystem crossing on the photophysics of a phenothiazine based Hg2+ sensor, Spectrochim. Acta A (2019) https://www.sciencedirect.com/science/article/pii/S1386142519313307

4455 Yu-Wang Sun, Hai-Yan Wang, Yi-Hong Ding, Predicting viable isomers of [X,C,N] and [H,X,C,N] (X = Sn, Pb), RSC Adv., 9, 40772 (2019) https://pubs.rsc.org/en/content/articlehtml/2019/ra/c9ra08943h

4456 Ali Reza Oveisi, Hojat Samareh Delarami, Mostafa Khajeh, et al., Contributions of metalloporphyrin linkers and Zr6 nodes in gas adsorption on a series of bioinspired zirconium-based metal-organic frameworks: A computational study, J. Mol. Struct. (2019) https://www.sciencedirect.com/science/article/pii/S0022286019316680

4457 Xiang-He Kong, Qun-Yan Wu, Xin-Rui Zhang, et al., Coordination behavior of uranyl with PDAM derivatives in solution: Combined study with ESI-MS and DFT, J. Mol. Liq. (2019) https://www.sciencedirect.com/science/article/pii/S0167732219364347

4458 Zhenjun Song, Xiji Shao, Qiang Wang, et al., Generation of molybdenum hydride species via addition of molecular hydrogen across metal-oxygen bond at monolayer oxide/metal composite interface, Int. J. Hyd. Energ. (2019) https://www.sciencedirect.com/science/article/pii/S0360319919343575

4459 Kai Xing, Rui-Qing Fan, Xiao-Yuan Liu, et al., A self-calibrating dual responsive platform for the sensitive detection of sulfite and sulfonic derivatives based on a robust Hf(iv) metal–organic framework, Chem. Commun. (2020) https://pubs.rsc.org/en/content/articlelanding/2019/cc/c9cc07869j

4460 Saied M. Soliman, Jamal Lasri, Matti Haukka, Synthesis, X-ray Crystal Structure and Antimicrobial Activity of Unexpected Trinuclear Cu(II) Complex from s-Triazine-Based Di-Compartmental Ligand via Self-Assembly, Crystals, 9, 661 (2019) https://www.mdpi.com/2073-4352/9/12/661

4461 Xiao Geng, DFT study on Adsorption of Trace Elements by SiO2 and K2O in Fly Ash, Thesis for the Master Degree of North China Electric Power University (2019) http://cdmd.cnki.com.cn/Article/CDMD-10079-1019233271.htm

4462 Yi Wang, Zhi-Xiang Yu, Symmetric C···H···C Hydrogen Bonds Predicted by Quantum Chemical Calculations, J. Org. Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.joc.9b02407

4463 Sidi Zhu, Muhammad Asim Khan, Fengyun Wang, et al., Rapid removal of toxic metals Cu2+ and Pb2+ by amino trimethylene phosphonic acid intercalated layered double hydroxide: A combined experimental and DFT study, Chem. Eng. J. (2019) https://www.sciencedirect.com/science/article/pii/S1385894719331262

4464 Yao-Dong Song, Qian-Ting Wang, Giant enhancement of the nonlinear optical properties of [2.2]paracyclophanes by an donor-bridge-acceptor, Optik (2019) https://www.sciencedirect.com/science/article/pii/S003040261931887X

4465 Chemical bonding in Period 2 homonuclear diatomic molecules: a comprehensive relook, J. Chem. Sci., 131, 120 (2019) https://link.springer.com/article/10.1007/s12039-019-1707-5

4466 Kuan Yang, Xiaofeng Li, Jing Guo, et al., Preparation and properties of anion exchange membranes with exceptional alkaline stable polymer backbone and cation groups, J. Membrane Sci., 596, 117720 (2020) https://www.sciencedirect.com/science/article/pii/S0376738819332697

4467 Rocio Durán, Alessandra Misad, Alejandro Toro-Labbé, Bárbara Herrera, Theoretical Study of the Mechanism of Catalytic Enanteoselective N-H and O-H Insertion Reactions, J. Phys. Chem. A (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b07274

4468 Stefan Weller, Simon H. Schlindwein, Christoph M. Feil, et al., A Ferrocenophane-Based Diaminophosphenium Ion, Organometallics (2019) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.9b00701

4469 Zhigang Zhang, Ruizhe Lu, Qinqin Zhang, et al., COSMO‐RS based ionic liquid screening for the separation of acetonitrile and ethanol azeotropic mixture, J. Chem. Technol. Biot. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/jctb.6305

4470 Parimala Devi Duraisamy, Praveena Gopalan, Abiram Angamuthu, Molecular structure, FT-IR and NMR analyses of dihydrogen-bonded B3N3H6···HM complexes: a DFT and MP2 approach, Chem. Pap. (2019) https://link.springer.com/article/10.1007/s11696-019-01011-5

4471 Guillaume Marcaud, Samuel Serna, Karamanis Panaghiotis, et al. Third Order Nonlinear Optical Susceptibility of Crystalline Oxide Yttria-Stabilized Zirconia, Photonics Research (2019) https://hal.archives-ouvertes.fr/hal-02389837

4472 Tian Lu, Qinxue Chen, Zeyu Liu, A Thorough Theoretical Exploration of Intriguing Characteristics of Cyclo[18]carbon: Geometry, Bonding Nature, Aromaticity, Weak Interaction, Reactivity, Excited States, Vibrations, Molecular Dynamics and Various Molecular Properties, ChemRxiv (2019) http://doi.org/10.26434/chemrxiv.11320130.v1

4473 Yago Francisco Lopes, UMA NOVA PERSPECTIVA DA CARACTERIZAÇÃO DOS ESTADOS EXCITADOS DO ÁCIDO ASCÓRBICO, 7ª SECITEC - 2019 Seminário de Comunicação de trabalhos de pesquisa e extensão desenvolvidos no IFG Câmpus Anápolis (2019) https://computacaoifg.com.br/gcisub/index.php/secitecana/article/download/75/38

4474 Tao Zhou, Li Ma, Jianling Tang, Hongshan Chen, Zintl phase crystal assembled by magic Al6CNa4 cluster, Chem. Phys. Lett. (2019) https://www.sciencedirect.com/science/article/pii/S0009261419310073

4475 Mallory L Green, Noah Benjamin Jaffe, Michael Charles Heaven, Characterization of the Ground States of BeC2 and BeC2- via Photoelectron Velocity Map Imaging Spectroscopy, J. Phys. Chem. Lett. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.9b03297

4476 Sayyed Mohsen Babazadeh, Saeedreza Emamian, Shedding light on the energetics, regioselectivity, stereoselectivity, and mechanistic aspects of [3 + 2] cycloaddition reaction between azomethine imines and 2‐sulfolene through molecular electron density theory, J. Phys. Org. Chem. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/poc.4042

4477 Kui Xiao, Yu Zhao, Jun Zhu, Liang Zhao, Hyperconjugative aromaticity and protodeauration reactivity of polyaurated indoliums, Nat. Commun. (2019) https://www.nature.com/articles/s41467-019-13663-8

4478 Francisco C. Franco Jr, Tuning the optoelectronic properties of oligothiophenes for solar cell applications by varying the number of cyano and fluoro substituents for solar cell applications: A theoretical study, J. Chem. Res. (2019) https://journals.sagepub.com/doi/abs/10.1177/1747519819893884

4479 Sheng-Jie Lu, Xi-Ling Xu, Hong-Guang Xu, Wei-Jun Zheng, Structures and bonding properties of CPt2−/0 and CPt2H−/0: Anion photoelectron spectroscopy and quantum chemical calculations, J. Chem. Phys., 151, 224303 (2019) https://aip.scitation.org/doi/full/10.1063/1.5130589

4480 Yong-Xin Gu, Hong Zheng, Xiang Zhao, Remarkable Stabilities of Trimetallic Nitride Clusterfullerenes MSc2N@C70 (M=Sc, Y, Dy) with Three Pentagon Adjacencies: A Theoretical Survey, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b09474

4481 Mengyao Hao, Weijie Chi, Ze-Sheng Li, Positional effect of triphenylamine group on optical and charge transfer properties with thiophene‐based hole transporting materials, Chem. Asian J. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/asia.201901552

4482 Xiaosong Guo,Hongli Zhao,Junfang Jia, Density functional theory study on coordination ability of glycineand the first series transition metals, J. Nanjing Univ. Nat. Sci., 55, 1040 (2019) https://jns.nju.edu.cn/CN/10.13232/j.cnki.jnju.2019.06.016

4483 Ye Sheng, Minjie Li, Martha M. Flores-Leonar, et al., Rational design of SM315-based porphyrin sensitizers for highly efficient dye-sensitized solar cells: A theoretical study, J. Mol. Struct. (2019) https://www.sciencedirect.com/science/article/pii/S002228601931676X

4484 Yuanchao Li, Xin Li, Yanling Xu, Theoretical screening of high-efficiency sensitizers with D-π-A framework for DSSCs by altering promising donor group, Solar Energy, 196, 146 (2020) https://www.sciencedirect.com/science/article/pii/S0038092X19311922

4485 Jonathan Collard, Helen Steele, Nikolas Kaltsoyannis, Computational study of HCl adsorption on stoichiometric and oxygen vacancy PuO2 {111}, {110} and {100} surfaces, J. Nucl. Mater. (2019) https://www.sciencedirect.com/science/article/pii/S0022311519310359

4486 Adebayo A. Adeniyi, Cecilia O. Akintayo, Emmanuel T. Akintayo, Jeanet Conradie, The conformational search, the stability, fragment interaction and resistance to acidic attack of epoxyl-polyurethanes in different solvent media, Struct. Chem. (2019) https://link.springer.com/article/10.1007/s11224-019-01470-2

4487 Xiaolei Zhao, Wei Zheng, Yi Zhang, Wei Huang, et al., cis alkenes stabilized by intramolecular sulphur⋯π interactions, Chem. Comm. (2019) https://pubs.rsc.org/en/content/articlehtml/2019/cc/c9cc08558k

4488 Paola Peluso, Victor Mamane, Alessandro Dessì, et al., Halogen bond in separation science: a critical analysis across experimental and theoretical results, J. Chromatogr. A (2019) https://www.sciencedirect.com/science/article/pii/S0021967319312361

4489 Qiaoming Huang, Tianran Wang, Nao Xiao, Selective monitoring ATP using a fluorogenic Al(III)–probe complex in aqueous medium, Spectrochim. Acta A, 229, 117946 (2019) https://www.sciencedirect.com/science/article/pii/S138614251931337X

4490 Yingjie Duan, Jianhua Wang, Suming Jing, et al., Molecule Design and Theoretical Calculation of Performance of Triazine Ring Type High-energy Gas-producing Derivatives, Chinese Journal of Explosives & Propellants, 42, 41 (2019) http://hzyxb.paperopen.com/en/oa/DArticle.aspx?type=view&id=20190106

4491 F. Montejo-Alvaro, H. Rojas-Chávez, R. Herrera-Rivera, et al., Investigating the stability of icosahedral Ni13–xCux (x = 1–12) bimetallic nanoclusters supported on defective graphene: Insights from first-principles calculations, Phys. E (2019) https://www.sciencedirect.com/science/article/pii/S1386947719310835

4492 G. S. Zabrodina, M. A. Katkova, E. V. Baranov, et al., Synthesis and Molecular Structure of the First Metallamacrocyclic Bi(III)-Cu(II) 15-MC-5 Complex Derived from Pyrazinohydroxamic Acid, Macroheterocycles (2019) https://macroheterocycles.isuct.ru/en/system/files/mhc190866z.pdf

4493 Wenlan Chen, Zhiqian Chen, Shaohui Zheng, The influence of driving force on intramolecular electron transfer: A theoretical study of subphthalocyanine‐AzaBODIPY‐C60 supramolecular triad, Int. J. Quantum Chem. (2019) https://onlinelibrary.wiley.com/doi/10.1002/qua.26131

4494 Synthesis, Characterization and Properties of A Novel Deep Eutectic Solvent Triethylamine-Salicylic acid, http://cid.nju.edu.cn/UpLoad/CompetingFile/1567661923169/%E9%9D%92%E5%B2%9B%E7%A7%91%E6%8A%80%E5%A4%A7%E5%AD%A6-%E6%96%B0%E5%88%9B%E5%AE%9E%E9%AA%8C.pdf

4495 Qifeng Bai, Shuoyan Tan, Horacio Pérez-Sánchez, Conformation Transition of Intracellular Part of Glucagon Receptor in Complex With Agonist Glucagon by Conventional and Accelerated Molecular Dynamics Simulations, Front. Chem. (2019) https://www.frontiersin.org/articles/10.3389/fchem.2019.00851/full
4496 Zhen-Jiang Li, Xue-Hua Wang, Wen-Li Tian, et al., Efficiency enhancement of pyridinium ylide dye-sensitized solar cells by introduction of benzothiadiazolyl chromophore: A computational study, Mater. Today Comm. (2019) https://www.sciencedirect.com/science/article/pii/S2352492819308025

4497 Anna Bielenica, Shargina Beegum, Y. Sheena Mary, et al., Experimental and computational analysis of 1-(4-chloro-3-nitrophenyl)-3-(3,4-dichlorophenyl)thiourea, J. Mol. Struct. (2019) https://www.sciencedirect.com/science/article/pii/S0022286019316965

4498 Lefa Zhao, Xijiao Mu, Visualization of vibrational-resolution charge transfer enhanced resonance Raman scattering spectroscopy, Spectrochim. Acta A (2019) https://www.sciencedirect.com/science/article/pii/S1386142519313368

4499 Sulakshana V. Athare, Shridhar P. Gejji, Perethylated pillar[n]arenes versus pillar[n]arenes: theoretical perspectives, J. Mol. Model. (2019) https://link.springer.com/article/10.1007/s00894-019-4257-3

4500 Zsolt Baranyai, Daniela Delli Castelli, Carlos Platas-Iglesias, et al., Combined NMR, DFT and X-ray studies highlight structural and hydration changes of [Ln(AAZTA)]- complexes across the series, Inorg. Chem. Front. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/qi/c9qi01442j

4501 Yi Liu, Rui-jun Gou, Shu-hai Zhang, et al., Effect of solvent mixture on the formation of CL-20/HMX cocrystal explosives, J. Mol. Model., 26, 8 (2020) https://link.springer.com/article/10.1007/s00894-019-4265-3

4502 Bouzid Gassoumi, Marwa Chaabene, Houcine Ghalla, Rafik Ben Chaabane, Role of hydrogen bonding interactions within of the conformational preferences of calix[n = 4,6,8]arene: DFT and QTAIM analysis, J. Mol. Model., 26, 12 (2020) https://link.springer.com/article/10.1007/s00894-019-4255-5

4503 Anagha Haridas, Sourav Kar, Beesam Raghavendra, et al., B–H Functionalization of Hydrogen-Rich [(Cp*V)2(B2H6)2]: Synthesis and Structures of [(Cp*V)2(B2X2)2H8] (X = Cl, SePh; Cp* = η5-C5Me5), Organometallics (2019) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.9b00609

4504 Mikhail Il’in, Liana A. Lesnikova, Dmitrii S. Bolotin, et al., One-pot Route to N-acyl Ureas: a Formal Four-Component Hydrolytic Reaction Involving Aminonitrones and Isocyanide Dibromides, New J. Chem. (2019) https://pubs.rsc.org/en/content/articlelanding/2020/nj/c9nj05445f#!divAbstract

4505 Fenru Liu, Lei Zhu, Tao Zhang, et al., Nucleophilicity versus Brønsted basicity controlled chemoselectivity: mechanistic insight into silver- or scandium-catalyzed diazo functionalization, ACS Catal. (2019) https://pubs.acs.org/doi/abs/10.1021/acscatal.9b02040

4506 Yinhua Ma, Liqiang Feng, Jianyong Liu, et al., DFT/TDDFT investigation on the D–π–A type molecule probes 4-(5-R-thiophen-2-yl)-2-isobutyl-2H-[1,2,3]triazolo[4,5-e][1,2,4] triazolo[1,5-a]pyrimidines: fluorescence sensing mechanism and roles of weak interactions, Theor. Chem. Acc., 139, 11 (2020) https://link.springer.com/article/10.1007/s00214-019-2520-4

4507 Jinjin Wang, Yufang Song, Wangbin Chen, et al., Theoretical Investigation on the Structural and Spectroscopic Properties of “Cross” [Anthraquinone-Diamine/Diimine-Pt] Complexes, Russ. J. Phys. Chem. A, 93, 2570 (2019) https://link.springer.com/article/10.1134/S0036024419120112

4508 Hong-Man Ma, Hui-Yan Zhao, Jing Wang, Ying Liu, Au42N20: A Stable Aromatic Deltoidal Hexecontahedron Molecule, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b08443

4509 Olga V. Repina, Alexander S. Novikov, Olesya V. Khoroshilova, et al., Lasagna-like Supramolecular Polymers Derived from the PdII Osazone Complexes via C(sp2)–H•••Hal Hydrogen Bonding, Inorg. Chim. Acta (2019) https://www.sciencedirect.com/science/article/pii/S0020169319316949

4510 Yuan Li, Kai Li, Xin Song, et al., Mechanism of Catalytic Effect of Water Clusters on the Oxidation of Phosphine Gas, Russ. J. Phys. Chem. A, 93, 2373 (2019) https://link.springer.com/article/10.1134/S0036024419120367

4511 Faizan Ullah, Naveen Kosar, Asghar Ali Maria, Alkaline Earth Metal Decorated Phosphide Nanoclusters for Potential applications as high performance NLO materials; A First Principle Study, Phys. E (2019) https://www.sciencedirect.com/science/article/pii/S1386947719315085

4512 A. N. Isaev, Comparative Analysis of Hydrogen, van der Waals, and Halogen Bonds in Ammonia Complexes with HCl and ClF Molecules, Russ. J. Phys. Chem. A, 93, 2394 (2019) https://link.springer.com/article/10.1134/S0036024419120100

4513 Acharjee Nivedita, Understanding the regio-and diastereoselective synthesis of a potent antinociceptive isoxazolidine from C-(pyridin-3-yl)-N-phenyl nitrone in the light of molecular electron density theory, J. Serb. Chem. Soc. (2019) http://www.doiserbia.nb.rs/Article.aspx?id=0352-51391900136A#.Xf5d6liS2r8

4514 Zhixiang Zhang, Lingjun He, Jing Feng, et al., Unveiling the Relationship between Energy Transfer and the Triplet Energy Level by Tuning Diarylethene within Europium(III) Complexes, Inorg. Chem. (2019) https://pubs.acs.org/doi/full/10.1021/acs.inorgchem.9b02907

4515 Marianna C. Silva, Lóide O. Sallum, Antônio C. S. Menezes, et al., A Comprehensive Topological Analysis of a Novel Flavonoid Extracted from Brazilian Cerrado Plants, ChemistrySelect (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/slct.201903308

4516 Jin-Ting Ye, Hong-Qiang Wang, Yuan Zhang, Yongqing Qiu, Regulation of the Molecular Architectures on Second Order Nonlinear Optical Response and Thermally Activated Delayed Fluorescence Property: Homo-Conjugation and Twisted Donor-Acceptor, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b10067

4517 Nathan R. Paisley, Christopher M. Tonge, Don M. Mayder, Tunable benzothiadiazole-based donor–acceptor materials for two-photon excited fluorescence, Mater. Chem. Front. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/qm/c9qm00627c

4518 Samie Salehi, Seyed Mojtaba Mashmoul Moghadam, Mojtaba Tarin, Amir Shokooh Saljooghi, Pharmaceutical Nickel(II) Chelation Properties of 3-Hydroxyflaven, Deferiprone and Maltol Metal Chelators: A Density Functional Study, Phys. Chem. Res., 8, 91 (2020) http://www.physchemres.org/article_99239.html

4519 Nikolay V. Tkachenko, Xiang-Wen Zhang, Lei Qiao, et al., Spherical aromaticity of all‐metal [Bi@In8Bi12]3‐/5‐ clusters, Chem. Eur. J. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201905264

4520 Á. Vidal-Vidal, E. M. Cabaleiro Lago, L. Sánchez-Guirao, et al., Diseño racional in silico de nuevas nanoestructuras de tipo dador‐aceptor en forma de anillo para una captura eficiente de herbicidas de amonio cuaternario, La Investigación del Grupo Especializado de Termodinámica de las Reales Sociedades Españolas de Física y Química (2018) https://ruc.udc.es/dspace/bitstream/handle/2183/23945/La_investigacion_del_GET_de_las_RSEFyQ_2018.pdf

4521 Yong Zhou, Xiaofei Wang, Chaohua Tan, Chuan-Kui Wang, Effect of Hydrogen Bond on Molecular Probing Properties in Solvent, J. Phys. Chem. A (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b09017

4522 Rabindranath Paul, Sandip Paul, Computational Study of Encapsulation of Polyaromatic Hydrocarbons by Endo-Functionalized Receptors in Non-Polar Medium, J. Chem. Inf. Model. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jcim.9b00799

4523 Assem Barakat, Saied M. Soliman, M. Ali, Synthesis, crystal structure, evaluation of urease inhibition potential and the docking studies of cobalt(III) complex based on barbituric acid Schiff base ligand, Inorg. Chim. Acta (2019) https://www.sciencedirect.com/science/article/pii/S0020169319319140

4524 CHEN JIE, GRAPHENE QUANTUM DOTS AND THEIR APPLICATIONS IN BIOIMAGING AND CATALYSIS, PhD thesis of Nanyang Technological University (2019) https://dr.ntu.edu.sg/bitstream/10356/136527/2/Thesis_Final.pdf

4525 Chen Guo, Chong Wang, A theoretical research of dihydrogen storage in ScxNy (x+y=4) compounds, Int. J. Hydrogen Energ. (2019) https://www.sciencedirect.com/science/article/pii/S0360319919344593

4526 Kaixuan Nie, Yufeng Yuan, Xiao Peng, et al., A diketopyrrolopyrrole-based hybrid organic nanoprobe for ratiometric imaging of endogenous hypochlorite in live cells, Sensor. Actuat. B-Chem. (2019) https://www.sciencedirect.com/science/article/pii/S0925400519318313

4527 Sheng Geng, Zhaojing Jiang, Hanjun Ma, et al., Interaction mechanism of flavonoids and bovine β-lactoglobulin: Experimental and molecular modelling studies, Food Chem., 312, 126066 (2019) https://www.sciencedirect.com/science/article/pii/S0308814619322149

4528 Nadezhda A Derevyanko, Alexander Alexandrovich Ishchenko, Andrii Volodymyrovych Kulinich, Deeply coloured and fluorescent highly dipolar merocyanines based on tricyanofuran, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/c9cp05827c

4529 Patricia Heiß, Julius Hornung, Xiaoyu Zhou, Combined Experimental and Theoretical Study on Hampered Phosphine Dissociation in Heteroleptic Ni/Zn Complexes, Inorg. Chem. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.9b02798

4530 Bing Zhao, Hailong Ma, Chonggang Wang, et al., Silicon Promoted Cationic Polymerization of Phenylacetylenes, Macromolecules (2019) https://pubs.acs.org/doi/abs/10.1021/acs.macromol.9b02191

4531 Ning Du, Shengping Yu, Yujuan Xie, Radiative and non-radiative exciton recombination rate constants in ZnSe clusters, Eur. Phys. J. B, 92, 280 (2019) https://link.springer.com/article/10.1140/epjb/e2019-100406-y

4532 Xingman Liu, Min Zhang, Shuixing Wu, et al., All‐metallic Zn=Zn double‐π bonded octahedral Zn₂M₄ (M=Li, Na) clusters with negative oxidation state of Zinc, ChemPhysChem (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.201901051

4533 Ranita Pal, Gourhari Jana, Pratim Kumar Chattaraj, Ligand stabilized transient “MNC” and its influence on MNC → MCN isomerization process: a computational study (M = Cu, Ag, and Au), Theor. Chem. Acc. (2019) https://link.springer.com/article/10.1007/s00214-019-2532-0

4534 Juan F. Van der Maelen, Topological Analysis of the Electron Density in the Carbonyl Complexes M(CO)8 (M = Ca, Sr, Ba), Organometallics (2019) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.9b00699

4535 Souad. Jorio, Mohammed. Salah, Hassna. Abou El Makarim, Mohammed Tabyaoui, Reactivity Indices related to DFT Theory, the Electron Localization Function (ELF) and Non-Covalent Interactions (NCI) Calculations in the Formation of the non-Halogenated Pyruvic Esters in Solution, Mediterranean Journal of Chemistry, 8, 476 (2019) https://pdfs.semanticscholar.org/9deb/f101e53c58f3145634b856922e02c4cac04e.pdf

4536 Boru Gao, Jin Wang, Mengmeng Dou, Ce Xu, Xue Huang, Enhanced photocatalytic removal of amoxicillin with Ag/TiO2/mesoporous g-C3N4 under visible light: property and mechanistic studies, Environ. Sci. Pollut. Res. (2019) https://link.springer.com/article/10.1007/s11356-019-07112-8

4537 A.Gutiérrez, M.M. Alavianmehr, S.M. Hosseini, Theoretical study of hydrogen bonding in complex alcohol liquid mixtures, J. Mol. Liq. (2019) https://www.sciencedirect.com/science/article/pii/S0167732219355369

4538 A. V. Rozhkov, A. S. Novikov, Synthesis, Structure, and Luminescence Properties of Boron Complex with 4-Bromo-2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenoxide Ligand, Russ. J. Gen. Chem., 89, 2246 (2019) https://link.springer.com/article/10.1134/S1070363219110148

4539 B. Ž. Milovanović, M. M. Petković, M. R. Etinski, Excited electronic states' properties of guanine quartet complexes with alkali metal cations, J. Serb. Chem. Soc. (2019) https://www.shd-pub.org.rs/index.php/JSCS/article/download/8734/970

4540 Qing Liao, Qian Kang, Yi Yang, et al., Tailoring and Modifying an Organic Electron Acceptor toward the Cathode Interlayer for Highly Efficient Organic Solar Cells, Adv. Mater. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/adma.201906557

4541 Mingtian Zhang, Jing Shi, Yu-Hua Guo, et al., Redox‐Active Ligand Assisted Catalytic Water Oxidation by Ru(IV)=O Intermediate, Angew. Chem. (2019) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.201910614

4542 Nan Meng, Hongnan Zhang, Shuyi Lianli, Fang Lian, Salt-with-Salt, a novel strategy to design the flexible solid electrolyte membrane for highly safe lithium metal batteries, J. Mem. Sci., 597, 117768 (2020) https://www.sciencedirect.com/science/article/pii/S0376738819334404

4543 Tianze Hu, Yujia Wang, Meiqiu Dong, et al., Systematical Investigation of Chain Length Effect on the Melting Point of a Series of Bifunctional Anthraquinone Derivatives via X-Ray Diffraction and Scanning Tunneling Microscopy, J. Phys. Chem. C (2019) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b08710

4544 Sergey V. Baykov, Sergey I. Filimonov, Anton V. Rozhkov, et al., Reverse Sandwich Structures from Interplay between Lone pair–π-hole Atom-directed C•••dz2[M] and Halogen Bond Interactions, Cryst. Growth Des. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.9b01334

4545 Wenjing Liu, Yongtao Wang, Jinfeng Yang, et al., The abnormal solvatochromism, high-contrast mechanochromism and internal mechanism of two AIEE-active β-diketones, Dyes Pigments, 175, 108149 (2020) https://www.sciencedirect.com/science/article/pii/S0143720819326713

4546 Ling Lu, Yunxiang Lu, Zhengdan Zhu, Honglai Liu, Pnictogen, chalcogen, and halogen bonds in catalytic systems: theoretical study and detailed comparison, J. Mol. Model. (2019) https://link.springer.com/article/10.1007/s00894-019-4275-1

4547 Yunfei Song, Ruyue Wang, Rui Liu, et al., Dehydration of 1-Butanol with a Deep Eutectic Solvent by Liquid–Liquid Extraction, Ind. Eng. Chem. Res. (2019) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.9b04371

4548 Qi Lu, Guanyu Jiang, Feiyan Li, et al., Substitution effect on luminescent property of thermally activated delayed fluorescence molecule with aggregation induced emission: A QM/MM study, Spectrochim Acta A, 229, 117964 (2020) https://www.sciencedirect.com/science/article/pii/S1386142519313551

4549 Vytor P. Oliveira, Bruna L. Marcial, Francisco B. C. Machado, Elfi Kraka, Metal–Halogen Bonding Seen through the Eyes of Vibrational Spectroscopy, Materials, 13, 55 (2020) https://www.mdpi.com/1996-1944/13/1/55

4550 Hongyu Cao, Zihui Ma, Wenqiong Zhang, et al., Structures and Electronic Absorption Spectra of N/Neo-Confused, Doubly N-Confused and Neo-Confused N-Confused Porphyrin Isomers, Chem. J. Chin. Univ. (2019) http://www.cjcu.jlu.edu.cn/CN/10.7503/cjcu20190413

4551 Tom A. Young, Vicente Martí-Centelles, Jianzhu Wang, et al., Rationalizing the Activity of an “Artificial Diels-Alderase”: Establishing Efficient and Accurate Protocols for Calculating Supramolecular Catalysis, J. Am. Chem. Soc. (2019) https://pubs.acs.org/doi/abs/10.1021/jacs.9b10302

4552 TAHEREH TONDRO, HOSSEIN ROOHI, Substituent effects on the halogen and pnictogen bonds characteristics in ternary complexes 4-YPhNH2···PH2F···ClX (Y = H, F, CN, CHO, NH2, CH3, NO2 and OCH3, and X = F, OH, CN, NC, FCC and NO2): A theoretical study, J. Chem. Sci., 132, 18 (2020) https://link.springer.com/article/10.1007/s12039-019-1715-5

4553 Junbo Liu, Wensi Zhao, Shanshan Tang, Ruifa Jin, Theoretical Design and Adsorption Properties of Molecularly Imprinted Polymers Obtained from Chloramphenicol and Acrylamide, Chem. Res. Chin. Univ. (2019) https://link.springer.com/article/10.1007/s40242-019-9267-2

4554 He Bian, Honghong Zhang, Ling Pei, et al., Insight into the reaction mechanism of CH2SH with HO2: A density functional theory study, Int. J. Quantum Chem. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.26146

4555 Weiyi Li, Geng Leng, Caiqin Li, Yajing Lyu, A DFT study on mechanisms of CO2 coupling with propargylic alcohols using alkali carbonates, Int. J. Quantum Chem. (2019) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.26150

4556 Yaping Tao, Ligang Han, Andong Sun, et al., Crystal Structure and Computational Study on Methyl-3-Aminothiophene-2-Carboxylate, Crystals, 10, 19 (2020) https://www.mdpi.com/2073-4352/10/1/19

4557 Linyuan Wang, Miao Zhang, Jie Chen, et al., Corrections of Molecular Morphology and Hydrogen Bond for Improved Crystal Density Prediction, Molecules, 25, 161 (2020) https://www.mdpi.com/1420-3049/25/1/161

4558 Qiusheng Yang, Hansen Yang, Xiaoshu Ding, et al., The effect of adsorption and grafting on the acidity of [(HSO3)C3C1im]+[Cl]− on the surface of (SiO2)4O2H4 clusters, J. Mol. Graph. Model. (2020) https://www.sciencedirect.com/science/article/abs/pii/S1093326319306060

4559 Guo-Jun Kang, Hai-Yan Cheng, Ke Li, et al., Effect of Diphenylamine Substitution on Color Tuning and Charge Transfer of a Series of Pt(Ⅱ) Complexes for Red Emitters: A Theoretical Study, Chem. Phys. Lett. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0009261419310589

4560 Wenlan Chen, Suoping Peng, Shaohui Zheng, A theoretical study on electronic spectra of a novel series of metal substituted boron subphthalocyanine chloride, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/pii/S1386142519314179

4561 Wenlan Chen, Suoping Peng, Zhiqian Chen, Shaohui Zheng, A theoretical investigation of the effects of metal substituted boron subphthalocyanine chloride on the performance of subPC/C60 organic solar cells, Mater. Chem. Phys., 243, 122590 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0254058419314002

4562 Xiaoyi Li, Bo Jin, Zhicheng Guo, et al., Thermodynamics and Kinetics of Click Reaction between Benzyl Azide and Different Alkynes by Microcalorimetry, Org. Process Res. Dev. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.oprd.9b00435

4563 Robabehbeygom Ghafelehbashi, Mohammad Tavakkoli Yaraki, Leily Heidarpoor Saremi, et al., A pH-responsive citric-acid/α-cyclodextrin-functionalized Fe3O4 nanoparticles as a nanocarrier for quercetin: An experimental and DFT study, Mater. Sci. Eng. C (2020) https://www.sciencedirect.com/science/article/pii/S0928493119333028

4564 Ningyu Tu, Dongmei Zhang, Xianchun Niu, et al., A novel concept for the biodegradation mechanism of dianionic catechol with homoprotocatechuate 2,3-dioxygenase: A non-proton-assisted process, Chemosphere (2020) https://www.sciencedirect.com/science/article/pii/S0045653519330371

4565 Aliyeh Mehranfar, Mohammad Izadyar, Theoretical study on alkaloid encapsulating via cyclopentano‐cucurbit[n]uril (n = 8, 10)/graphene oxide heterojunction, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.26155

4566 Zhe Tang, Haiwen Wei, Panwang Zhou, Effects of solvents on the excited state intramolecular proton transfer and hydrogen bond mechanisms of alizarin and its isomers, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732219357010

4567 Elizabeth A. McLoughlin, Benjamin D. Matson, Ritimukta Sarangi, Robert M. Waymouth, Electrocatalytic Alcohol Oxidation with Iron-Based Acceptorless Alcohol Dehydrogenation Catalyst, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.9b03230

4568 Cheng Huang, Chunyan Hu, Gang Sun, et al., Antimicrobial finish of cotton fabrics treated by sophorolipids combined with 1,2,3,4-butanetetracarboxyic acid, Cellulose (2020) https://link.springer.com/article/10.1007/s10570-019-02925-9

4569 Mao Zhang, Yiping Huang, Dule Hao, et al., Solvation structure and molecular interactions of ibuprofen with ethanol and water: A theoretical study, Fluid Phase Equilibria (2020) https://www.sciencedirect.com/science/article/pii/S0378381219305163

4570 Qiuyuan Huang, Kungang Chai, Liqin Zhou, Hongbing Ji, A phenyl-rich β-cyclodextrin porous crosslinked polymer for efficient removal of aromatic pollutants: insight into adsorption performance and mechanism, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/pii/S1385894720300115

4571 Mohammad Ghashghaee, Zahra Azizi, Mehdi Ghambarian, Adsorption of iron(II, III) cations on pristine heptazine and triazine polymeric carbon nitride quantum dots of buckled and planar structures: theoretical insights, Adsorption (2020) https://link.springer.com/article/10.1007/s10450-019-00197-0

4572 Lu Lin, Qin Zhu, Alvi Muhammad Rouf, Jun Zhu, Probing the Aromaticity and Stability of Metallatricycles by DFT Calculations: Toward Clar Structure in Organometallic Chemistry, Organometallics (2020) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.9b00653

4573 L. B. Drissi, H. Ouarrad, F. Z. Ramadan, W. Fritzsche, Graphene and silicene quantum dots for nanomedical diagnostics, RSC Adv., 10, 801 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/c9ra08399e

4574 Magnus Rueping, Regioselective Hydroalkylation and Arylalkylation of Alkynes: Application and Mechanism, Angew. Chem. Int. Ed. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.201914061

4575 Shunwei Chen, Naeem Ullah, Ruiqin Zhang, Engineering the excited state of graphitic carbon nitride nanostructures by covalently bonding with graphene quantum dots, Theor. Chem. Acc., 139, 20 (2020) https://link.springer.com/article/10.1007/s00214-019-2525-z

4576 Ledong Zhu, Jie Zhou, Ruiming Zhang, et al., Degradation mechanism of biphenyl and 4-4′-dichlorobiphenyl cis-dihydroxylation by non-heme 2,3 dioxygenases BphA: A QM/MM approach, Chemosphere (2020) https://www.sciencedirect.com/science/article/pii/S0045653520300357

4577 Sibel Bilgili, Ahmet Atac, Fehmi Bardak, Theoretical and experimental investigation of the spectroscopic features of and interionic interactions in 1-hexyl-3-methylimidazolium chloride, 1-hexyl-3-methylimidazolium tetrafluoroborate and 1-hexyl-3-methylimidazolium hexafluorophosphate ionic liquids, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S016773221934485X

4578 Sourav Ranjan Ghosh, Bhaswati Debnath, Atish Dipankar Jana, 1-hexyl-3-methylimidazolium tetrafluoroborate and 1-hexyl-3-methylimidazolium hexafluorophosphate ionic liquids, J. Mol. Model. (2020) https://link.springer.com/article/10.1007/s00894-019-4274-2

4579 Binbin Nian, Chen Cao, Yuanfa Liu, Synergistic catalytic synthesis of Gemini lipoamino acids based on multiple hydrogen-bonding interactions in natural deep eutectic solvents-enzyme system, J. Agric. Food Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.9b07446

4580 Jian-ming Yang, Qinwei Yu, Fang-Ling Yang, et al., Competition and cooperativity of hydrogen-bonding and tetrel-bonding interactions involving triethylene diamines (DABCO), H2O and CO2 in air, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/nj/c9nj06036g

4581 Bo Zhang, Qiang Wang, Pan-Pan Zhou, et al., Copigmentation evidence of oenin with phenolic compounds: A comparative study of spectrographic, thermodynamic and theoretical data, Food Chem. (2020) https://www.sciencedirect.com/science/article/pii/S0308814620300078

4582 Ameneh Zaboli, Heidar Raissi, Farzaneh Farzad, Hassan Hashemzadeh, Assessment of adsorption behavior of 5-fluorouracil and pyrazinamide on carbon nitride and folic acid-conjugated carbon nitride nanosheets for targeting drug delivery, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732219350688

4583 Zhan Wei, Le Yang, Debo Hao, et al., Local Aromaticity: An Important Indicator of the Surface Active Sites of Heterocyclic Nanostructures, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c00071

4584 Maryam Zaboli, Heidar Raissi, Nafiseh Rahmani Moghaddam, Farzaneh Farzad, Probing the adsorption and release mechanisms of cytarabine anticancer drug on/from dopamine functionalized graphene oxide as a highly efficient drug delivery system, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S016773221935891X

4585 Xuhan Li, Ran Zhang, Xiao Zhu, Liqiang Zhang, Effect of N-doping on the catalytic decomposition of hydrogen iodide over activated carbon: Experimental and DFT studies, Int. J. Hydrogen Energ. (2020) https://www.sciencedirect.com/science/article/pii/S0360319919346117

4586 Edinson Medina, Balazs Pinter, A DFT Study on the Redox Active Behavior of Carbene and Pyridine Ligands in the Oxidative and Reductive Quenching Cycles of Ruthenium Photoredox Catalysts, Catalysts, 10, 80 (2020) https://www.mdpi.com/2073-4344/10/1/80

4587 Qian Zhao, Yingjia Zhang, Feng Zhang, Zuohua Huang, Pressure-dependent kinetics on benzoyl radical + O2 and its implications for low temperature oxidation of benzaldehyde, Combust. Flame, 214, 139 (2020) https://www.sciencedirect.com/science/article/pii/S0010218019305978

4588 Hui Xue Li, Xiaofeng Wang, Yuancheng Zhu, Zhifeng Li, Innovative Organic Electroluminescent Materials with a Doublet Ground State：a Theoretical Investigation, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b10343

4589 Xijiao Mu, Huan Zong, Lilong Zhu, Mengtao Sun, External Electric Field Dependent Photoinduced Charge Transfer in Donor-Acceptor System in Two-Photon Absorption, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b10086

4590 Chaoyue Zhao, Xianliang Qiao, Zenghuimin Yi, et al., Active centre and reactivity descriptor of a green single component imidazole catalyst for acetylene hydrochlorination, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/c9cp06005g

4591 Rajesh Deka, Arup Sarkar, Ray J. Butcher, et al., Isolation of Homoleptic Dicationic Tellurium and Monocationic Bismuth Analogues of Non-N-Heterocyclic Carbene Derivatives, Organometallics (2020) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.9b00698

4592 Yaqian Guo, Daobin Zhang, Junyun Wang, et al., Luminescent probe based on photochromic cyclometalated iridium(III) complex for high selectivity detection of thiophenol, Dyes Pigments (2020) https://www.sciencedirect.com/science/article/pii/S0143720819327603

4593 Shakeel Ahmad Khan, Komal Rizwan, Sammia Shahid, et al., Synthesis, DFT, computational exploration of chemical reactivity, molecular docking studies of novel formazan metal complexes and their biological applications, Appl. Organomet. Chem. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/aoc.5444

4594 Siyuan Di, Jing Yu, Pin Chen, et al., Net-like mesoporous carbon nanocomposites for magnetic solid-phase extraction of sulfonamides prior to their quantitation by UPLC-HRMS, Microchimica Acta (2020) https://link.springer.com/article/10.1007/s00604-019-4072-7

4595 Ce Xu, Charcteristics of Organic dyes Degradation by Adsorption and Photocatalysis of Reduced Grapheme Oxide Based Aerogel, Master's thesis of Beijing Jiaotong University (2019) http://cdmd.cnki.com.cn/Article/CDMD-10004-1019190207.htm

4596 Caiyu Qi, Zigui Kan, Deqi Zhang, et al., Poly(1,3,5-tris-(4-ethynylphenyl)-benzene) conjugated polymers as electrochemical sensors for hydrogen peroxide detection, ACS Appl. Polym. Mater. (2020) https://pubs.acs.org/doi/abs/10.1021/acsapm.9b01013

4597 Zhengguo Huang, Yuqing Li, Yajie Guo, Multiple bonds of heavier group 14 compounds: H2CYX2 and HXCYX2 (X = F, Cl, Br and I, Y = Si and Ge), Inorg. Chim. Acta (2020) https://www.sciencedirect.com/science/article/pii/S0020169319317669

4598 Abdelilah Benallou, Habib El Alaoui El Abdallaoui, Fragmentation of 1,4,2-Oxathiazole Derivative to Provide Anticancer Isothiocyanates Product: Is the C-5 and C-3 Substituent Responsible? Chemistry Africa (2020) https://link.springer.com/article/10.1007/s42250-019-00116-4

4599 Peizhi Li, Zhipeng Yang, Zhong Zhang, et al., Understanding the Singlet-Triplet Energy Splittings in Transition Metal Capped Carbon Chains, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/c9cp06591a

4600 B.S.Hou, Q.H.Zhang, Y.Y.Li, et al., Influence of corrosion products on the inhibition effect of pyrimidine derivative for the corrosion of carbon steel under supercritical CO2 conditions, Corros. Sci. (2020) https://www.sciencedirect.com/science/article/pii/S0010938X19321286

4601 Pulin Hao, Mingzhu Hu, Rong Xing, Wenjun Zhou, Synergistic degradation of methylparaben on CuFe2O4-rGO composite by persulfate activation, J. Alloy. Compd. (2020) https://www.sciencedirect.com/science/article/pii/S0925838820301201

4602 Hankun Yang, Xue Wu, Lei Su, et al., The Fe–N–C oxidase-like nanozyme used for catalytic oxidation of NOM in surface water, Water Res., 171, 115491 (2020) https://www.sciencedirect.com/science/article/pii/S0043135420300270

4603 Xiuxia Zhang, Miao Xie, Huixi Wu, et al., DFT study of the effect of Ca on NO heterogeneous reduction by char, Fuel, 265, 116995 (2020) https://www.sciencedirect.com/science/article/pii/S0016236119323889

4604 Sudheer S. Kurup, Richard J. Staples, Richard L. Lord, Stanislav Groysman, Synthesis of Chromium(II) Complexes with Chelating Bis(alkoxide) Ligand and Their Reactions with Organoazides and Diazoalkanes, Molecules, 25, 273 (2020) https://www.mdpi.com/1420-3049/25/2/273/htm

4605 N. Suma, D. Aruldhas, I. Hubert Joe, et al., Spectroscopic, quantum chemical, QTAIM analysis, molecular dynamics simulation, docking studies and solvent effect of pyridin-2-yl oxyacetic acid herbicide and its derivatives, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286019317867

4606 Juan Vicente Alegre Requena, Synthesis of squaramides and their application in organocatalysis: computational and experimental studies, PhD thesis of UNIVERSIDAD DE ZARAGOZA (2017) https://zaguan.unizar.es/record/86981/files/TESIS-2020-003.pdf

4607 Heechai Lee, Saibal Jana, Juhee Kim, et al., Donor–Acceptor-Appended Triarylboron Lewis Acids: Ratiometric or Time-Resolved Turn-On Fluorescence Response toward Fluoride Binding, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.9b03159

4608 Youdong Xu, Xianli Meng, Molecular Simulation Elaborating the Mechanism of 1β-Hydroxy Alantolactone Inhibiting Ubiquitin-Conjugating Enzyme UbcH5s, Sci. Rep., 10, 141 (2020) https://www.nature.com/articles/s41598-019-57104-4

4609 Dayana Alonso, David Hernández-Castillo, Luis Enmanuel Almagro, et al., Diastereoselective Synthesis of Steroid-[60]Fullerene Hybrids and Theoretical Underpinning, J. Org. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.joc.9b03121

4610 Ruijuan Shi, Luojia Liu, Yong Lu, et al., Nitrogen-rich covalent organic frameworks with multiple carbonyls for high-performance sodium batteries, Nat. Commun., 11, 178 (2020) https://www.nature.com/articles/s41467-019-13739-5

4611 Beatrice Berti, Marco Bortoluzzi, Cristiana Cesari, et al., Reactions of [Pt6(CO)6(SnX2)2(SnX3)4]4– (X = Cl, Br) with Acids: Syntheses and Molecular Structures of [Pt12(CO)10(SnCl)2(SnCl2)4{Cl2Sn(μ-OH)SnCl2}2]2– and [Pt7(CO)6(SnBr2)4{Br2Sn(μ -OH)SnBr2}{Br2Sn(μ -Br)SnBr2}]2– Platinum Carbonyl Clusters Decorated by Sn(II)-Fragments, Inorg. Chim. Acta (2020) https://www.sciencedirect.com/science/article/pii/S0020169319317670

4612 Songsong Liu, Jiajun Lu, Qi Lu, et al., Theoretical Study on the Sensing Mechanism of Novel Hydrazine Sensor TAPHP and Its ESIPT and ICT Processes, Front. Chem. (2020) https://www.frontiersin.org/articles/10.3389/fchem.2019.00932/full

4613 Tian Lu, Qinxue Chen, A simple method of identifying π orbitals for non-planar systems and a protocol of studying π electronic structure, Theor. Chem. Acc., 139, 25 (2020) https://link.springer.com/article/10.1007%2Fs00214-019-2541-z

4614 Ranran Hou, Zongqing Bai, Hongyan Zheng, et al., Behaviors of hydrogen bonds formed by lignite and aromatic solvents in direct coal liquefaction: Combination analysis of density functional theory and experimental methods, Fuel, 265, 117011 (2020) https://www.sciencedirect.com/science/article/pii/S0016236120300065

4615 Xinyi LiLi, hua Dong, Yongjun Liu, Theoretical Study of Iron Porphyrin Nitrene: Formation Mechanism, Electronic Nature, and Intermolecular C–H Amination, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.9b02216

4616 Yitong Zhang, Jiaxin Guo, Xinrui Li, et al., One- and two-photon absorption properties of quadrupolar A–π–D–π–A dyes with donors of varying strengths, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/pii/S1386142519314143

4617 Limei Wen, Guoliang Li, Li-Ming Yang, et al., The Structures, Electronic Properties, and Chemical Bonding of Binary Alloy Boron–Aluminum Clusters Series B4Aln0/–/+ (n = 1–5), Mater. Today Commun. (2020) https://www.sciencedirect.com/science/article/pii/S2352492819314163

4618 Zhaoyang Ju, Weihua Xiao, Xiaoqian Yao, et al., Theoretical study on the microscopic mechanism of lignin solubilization in Keggin-type polyoxometalate ionic liquids, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/CP/C9CP05339E

4619 Mojtaba Rezaeian, Mohammad Izadyar, Mohammad RezaHousaindokt, Thermal decomposition mechanisms of some amino acid ionic liquids: Molecular approach, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732219351992

4620 Jun-Hong Zhou, Li Zhao, Liang-Wei Shi, et al., Analysis of the structures and interactions between CL-20 and its formers, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020300557

4621 Ekaterina V. Bartashevich, Yury V. Matveychuk, Svetlana E. Mukhitdinova, et al., The common trends for the halogen, chalcogen, and pnictogen bonds via sorting principles and local bonding properties, Theor. Chem. Acc., 139, 26 (2020) https://link.springer.com/article/10.1007/s00214-019-2534-y

4622 Yun Wang, Lihua Kang, Selective Hydrogenation of Acetylene Catalysed by a B12N12 Cluster Doped with a Single Nickel Atom: A DFT Study, Catalysts, 10, 115 (2020) https://www.mdpi.com/2073-4344/10/1/115/htm

4623 Yuchen Zhang, Yuying Ma, Kai Zhang, et al., Insights on aggregation induced room temperature phosphorescence properties: A QM/MM study, J. Lumin. (2020) https://www.sciencedirect.com/science/article/pii/S0022231319319003

4624 Zhigang Lei, Yu Kuang, Gangqiang Yu, et al., Thermodynamic behavior of [OMIM]-based ionic liquid and H2O systems: Experimental, model prediction and mechanism insights, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732219352341

4625 Beatrix M. Bold, Monja Sokolov, Sayan Maity, et al., Benchmark and performance of long-range corrected time-dependent density functional tight binding (LC-TD-DFTB) on rhodopsins and light-harvesting complexes, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/CP/C9CP05753F

4626 Steffen Wolf, Benjamin Lickert, Simon Bray, Gerhard Stock, Multisecond ligand dissociation dynamics from atomistic simulation, Arxiv (2020) https://arxiv.org/pdf/2001.04212.pdf

4627 Rini Prakash, Alaka Nanda Pradhan, Madhuri Jash, et al., Diborane(6) and Its Analogues Stabilized by Mono-, Bi-, and Trinuclear Group 7 Templates: Combined Experimental and Theoretical Studies, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.9b03217

4628 Mathias Poline, Oleksii Rebrov, Mats Larsson, Vitali Zhaunerchyk, Theoretical studies of infrared signatures of proton‐bound amino acid dimers with homochiral and heterochiral moieties, Chirality (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/chir.23165

4629 Zhuohan Zhang, Hongtao Wang, Jiangsheng Yu, et al., Modification on Indacenodithieno[3,2-b]thiophene Core to Achieve Higher Current and Reduced Energy Loss for Nonfullerene Solar Cells, Chem. Mater. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.9b04911

4630 Xin Li, Qing-Xia Zhang, Yao Li, et al., B(C6F5)3/Chiral Phosphoric Acid Catalyzed Ketimine‐ene Reaction of 2‐Aryl‐3H‐indol‐3‐ones and α‐Methylstyrenes, Angew. Chem. Int. Ed. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.201915226

4631 Victória Goulart Isoppo, Eduarda Sangiogo Gil, Paulo Fernando Bruno, et al., Highly fluorescent lipophilic 2,1,3-benzothiadiazole fluorophores as optical sensors for tagging material and gasoline adulteration with ethanol, Sens. Actuat. B (2020) https://www.sciencedirect.com/science/article/pii/S0925400520300484

4632 Yang-yang Fang, Xiao-zhong Wang, Ying-qi Chen, Li-yan Dai, NiCo2O4 nanoparticles: an efficient and magnetic catalyst for Knoevenagel condensation, J. Zhejiang Univ.-SCI. A, 21, 74 (2020) https://link.springer.com/article/10.1631/jzus.A1900535

4633 Dan Li, Yong Kang, Jie Li, et al., Chemically tunable DILs: physical properties and highly efficient capture of low-concentration SO2, Sep. Purif. Technol. (2020) https://www.sciencedirect.com/science/article/pii/S1383586619354760

4634 Yong Han, Yan Wang, Yuehan Yang, Haotong Chen, Shellmycin A–D, Novel Bioactive Tetrahydroanthra-γ-Pyrone Antibiotics from Marine Streptomyces sp. Shell-016, Mar. Drugs, 18, 58 (2020) https://www.mdpi.com/1660-3397/18/1/58

4635 Hongjie Zhu, Zhihao Chen, Youyou Hu, et al., A novel immobilized Z-scheme P3HT/α-Fe2O3 photocatalyst array: Study on the excellent photocatalytic performance and photocatalytic mechanism, J. Harzard. Mater., 289, 122119 (2020) https://www.sciencedirect.com/science/article/pii/S0304389420301072

4636 Zi-Liang Li, Fu-Yu Zhong, Lin-Sen Zhou, et al., Deep Eutectic Solvents Formed by N-Methylacetamide and Heterocyclic Weak Acids for Highly Efficient and Reversible Chemical Absorption of Ammonia, Ind. Eng. Chem. Res. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.9b04924

4637 Lafifi Ismahan, Nouar Leila, Madi Fatiha, et al., Computational study of inclusion complex of l-Glutamine/beta-Cycldextrin: Electronic and intermolecular interactions investigations, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020300648

4638 Rabindranath Paul, Sandip Paul, Tuning the Trapping of Epoxides by Endo-Functionalized Molecular Tubes in Aqueous Medium: A Computational Study, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b09641

4639 Wenqi Liu, Sharan Bobbala, Charlotte L. Stern, et al., XCage: A Tricyclic Octacationic Receptor for Perylene Diimide with Picomolar Affinity in Water, J. Am. Chem. Soc. (2020) https://pubs.acs.org/doi/abs/10.1021/jacs.9b12982

4640 Sebastian Hasenstab-Riedel, Tony Stüker, Helmut Beckers, A Cornucopia of Iridium Nitrogen Compounds Produced from Laser‐Ablated Iridium Atoms and Dinitrogen, Chem. Eur. J. (2020) https://onlinelibrary.wiley.com/doi/10.1002/chem.201905514

4641 Guangchen Sun, Wei Chen, Yang Liu, et al., A novel colorimetric and fluorometric probe for the detection of CN− with high selectivity in aqueous media, Dyes Pigments (2020) https://www.sciencedirect.com/science/article/pii/S0143720819328529

4962 Yuhui Yang, Zhe He, Junzhao He, et al., The influence on properties with different conjugated direction of phenoxazine and phenothiazine-based chromophores for organic nonlinear optical materials, Dyes Pigments (2020) https://www.sciencedirect.com/science/article/pii/S0143720819328840

4643 P. Ramesh, M. Lydia Caroline, S. Muthu, et al., Theoretical and experimental spectroscopic studies of monomeric and dimeric structures of 4-hydroxybenzamide, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020300661

4644 Hua Li, Yiying Yang, Zhe Han, et al., Computational mechanistic study on Pd-catalyzed stereoselective synthesis of Z-1,3- and E-1,4-enynes from ligand-controlled regiodivergent hydroalkynylations of allenamides, Mol. Catal., 483, 110765 (2020) https://www.sciencedirect.com/science/article/pii/S2468823120300031

4645 Xiaofei Sun, Aihua Gao, Hongxing Zhang, Sensing mechanism of a ratiometric near-infrared fluorescent chemosensor for cysteine hydropersulfide: Intramolecular charge transfer, Sci. Rep., 10, 711 (2020) https://www.nature.com/articles/s41598-020-57631-5

4646 Xin Zhang, Jian Hui, You Li, et al., Theoretical study on the relationship between the position of the substituent and the ESIPT fluorescence characteristic of HPIP, Chin. Phys. B (2020) https://iopscience.iop.org/article/10.1088/1674-1056/ab6d50/meta

4647 Jiaojiao Hao, Yang Yang, Unveiling the effect of solvent polarity on the excited state intramolecular proton transfer mechanism of new 3-hydroxy-4-pyridylisoquinoline compound, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/pii/S1386142520300597

4648 Xiaoqing Lu, Quande Zhang, Shuxian Wei, Theoretical Study on Photoelectric Characteristic of A-π-D-π-A Indole-based Dye Sensitizers, Chin. J. Mater. Res., 34, 50 (2020) http://www.cjmr.org/EN/10.11901/1005.3093.2019.293

4649 Zhiqiang Lai, Chong Wang, Qingguo Chen, et al., Cyanide-free silver immersion deposition involving 3-mercapto-1-propanesulfonic acid for copper finishing, Mater. Chem. Phys. (2020) https://www.sciencedirect.com/science/article/pii/S0254058420300535

4650 Yuntao Han, Zhen Xing, Pinyi Ma, et al., Design Rules for Improving the Cycling Stability of High-Performance Donor-Acceptor-Type Electrochromic Polymers, ACS Appl. Mater. Interfaces (2020) https://pubs.acs.org/doi/abs/10.1021/acsami.9b19214

4651 Dmitrii S. Bolotin, Natalia S. Soldatova, Marina Ya. Demakova, et al., Pentacoordinated Silver(I) Complex Featuring 8-Phenylquinoline Ligands: Interplay of Coordination Bonds, Semicoordination, and Stacking Interactions, Inorg. Chim. Acta (2020) https://www.sciencedirect.com/science/article/pii/S0020169319318250

4652 Christopher C. Beto, Charles J. Zeman IV, Yajing Yang, et al., An Application Exploiting Aurophilic Bonding and iClick to Produce White Light Emitting Materials, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.9b03195

4653 Zeyu Liu, Tian Lu, Controllable Photophysical and Nonlinear Properties in Conformation Isomerization of Macrocyclic [32]Octaphyrin(1.0.1.0.1.0.1.0) Involving Hückel and Möbius Topologies, J. Phys. Chem. C, 124, 845 (2020) https://pubs.acs.org/doi/10.1021/acs.jpcc.9b09033

4654 Reyhan Omidirad, Khaled Azizi, Theoretical study of adsorption of ethanol and acetone molecules by perfect and defected h-BN nanosheet, Superlattice Microst. (2020) https://www.sciencedirect.com/science/article/pii/S0749603619320373

4655 J. L. Trenzado, S. Rozas, R. Alcalde, et al., Intermolecular forces in pyrrolidones + 1,2-alkanediol liquid mixtures, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732219361392

4656 Xiao-Ying Zhang, Jin-Chang Guo, Dynamic fluxionality of ternary Mg2BeB8 cluster: a nanocompass, J. Mol. Model., 26, 30 (2020) https://link.springer.com/article/10.1007/s00894-020-4292-0

4657 Feng-Wei Gao, Hong-Liang Xu, Zhong-Min Su, Tuning Second-Order Nonlinear Optical Properties of Cross-Linked Carbon Nanotube via External Electric Field, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b10759

4658 Valery Liamtsau, Changjun Fan, Guangliang Liu, et al., Speciation of Thioarsenicals through Application of Coffee Ring Effect on Gold Nanofilm and Surface-Enhanced Raman Spectroscopy, Anal. Chim. Acta (2020) https://www.sciencedirect.com/science/article/pii/S0003267020300933

4659 Guang Yang, Guomin Sui, Yuxia Liang, et al., Effects of interface adsorption configurations on dye-sensitized solar cell performance at the stoichiometric and defected TiO2 anatase (101): a theoretical investigation, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/c9cp06784a

4660 Mayank Gupta, Nabanita Chatterjee, Dinesh De, et al., Metal–Organic Frameworks of Cu(II) Constructed from Functionalized Ligands for High Capacity H2 and CO2 Gas Adsorption and Catalytic Studies, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.9b03012

4661 Stefano Borocci, Felice Grandinetti, Nico Sanna, et al., Complexes of helium with neutral molecules: Progress toward a quantitative scale of bonding character, J. Comput. Chem. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.26146

4662 Hossein Farrokhpour, Rana Kiani, Ionization of adenine in the presence of Na+ in the gas phase and water, J. Photochem. Photobiol. A, 392, 112404 (2020) https://www.sciencedirect.com/science/article/pii/S1010603019317095

4663 Wei‐Zhen Sun, Lin‐Lin Dai, Xiang‐He Kong, et al., Theoretical investigation into coordination and selectivity of uranyl‐unilateral benzotriazole salophens (X = O/S) for R/S‐triadimefons, Appl. Organomet. Chem. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/aoc.5486

4664 Jun Chen, Licheng Miao, Luojia Liu, Kai Zhang, Molecular design strategy towards high‐redox‐potential and low soluble n‐type phenazine derivatives as cathode materials for lithium batteries, ChemSusChem (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/cssc.202000004

4665 Jyoti Rani, Vratta Grover, Swati Dhamija, et al., Computational insight into the halogen bonded self-assembly of hexa-coordinated metalloporphyrins, ChemRxiv (2020) https://chemrxiv.org/articles/Porphyrin_s_Ring_Current_as_a_Driving_Force_for_Halogen_Bond_Interactions_A_Computational_Study/8866397

4666 Jayaraman Jayabharathi, Jagathratchagan Anudeebhana, Venugopal Thanikachalam, et al., Efficient donor–acceptor emitter based nonsymmetrical connection for organic emitting diodes with improving exciton utilization, RSC Adv., 10, 4002 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/c9ra10513a

4667 Ebrahim Nemati-Kande, Ramin Karimian, Vahabodin Goodarzi, Ehsan Ghazizadeh, Feasibility of Pristine, Al-doped and Ga-doped Boron Nitride Nanotubes for Detecting SF4 Gas: A DFT, NBO and QTAIM Investigation, Appl. Surf. Sci. (2020) https://www.sciencedirect.com/science/article/pii/S0169433220302464

4668 Bo Li, Palanivel Sathishkumar, Feng Long Gu, Chaoyuan Zhu, Insight into the Expanded Mislinked Porphyrins with High Second Order Nonlinear Optical Response, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b11498

4669 Ámison Rick Lopes da Silva, Alexsandro Jhones dos Santos, Elisama Vieira dos Santos, et al., Theoretical and experimental study of the influence of cation–Eriochrome complexes on the BDD anodic oxidation of Eriochrome Black T solutions, Electrochem. Commun. (2020) https://www.sciencedirect.com/science/article/pii/S1388248120300199

4670 Xinzhe Yang, Qian Wang, Peiyu Hu, et al., Achieving Remarkable and Reversible Mechanochromism from Bright Ionic AIEgen with High Specificity for Mitochondria Imaging and Secondary Aggregation Emission Enhancement for Long-Term Tracking of Tumor, Mater. Chem. Front. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/qm/c9qm00744j

4671 Olfa Noureddine, Sofian Gatfaoui, Silvia Antonia Brandan, et al., Experimental and DFT studies on the molecular structure, spectroscopic properties, and molecular docking of 4-phenylpiperazine-1-ium dihydrogen phosphate, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020300867

4672 Zhiqiang Li, Ning Xie, Yincai Xu, et al., Fluorine-Substituted Phenanthro[9,10-d]imidazole Derivatives with Optimized Charge-Transfer Characteristics for Efficient Deep-Blue Emitters, Org. Mater., 2, 11 (2020) https://www.thieme-connect.com/products/ejournals/html/10.1055/s-0039-3402513

4673 Surajit Guin, Sourav Ranjan Ghosh, Atish Dipankar Jana, Planarity does not always mean higher aromaticity – Intriguing metalloaromaticity of three Al13+ isomers, J. Mol. Graph. Model., 97, 107544 (2020) https://www.sciencedirect.com/science/article/pii/S1093326319308563

4674 Joanna Stoycheva, Alia V. Tadjer, Marco Garavelli, et al., Boron-Doped Polycyclic Aromatic Hydrocarbons: A Molecular Set Revealing the Interplay between Topology and Singlet Fission Propensity, J. Phys. Chem. Lett. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.9b03406

4675 Haifeng Zheng, Jing Xu, Yihong Ding, A sixteen-valence-electron carbon-group_13 family with global penta-atomic planar tetracoordinate carbon: ionic strategy, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/c9cp06577f#!divAbstract

4676 Li-Na Wu, Sui Ming-Yue, Song Xiao, et al., Design of Single-Porphyrin Donors toward High Open-Circuit Voltage for Organic Solar Cells via Energy Level Gradient-Distribution Screening Strategy of Fragments: A Theoretical Study, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/c9cp04903g

4677 Gui-Jun Chen, Shao-Yi Wu, Qing Zhang, et al., First-principles study of AuSn (2 ≤ n ≤ 7) clusters: structural, electronic, magnetic, spectral properties, and adsorption properties with O2 and H2O, J. Nanopart. Res., 22, 38 (2020) https://link.springer.com/article/10.1007/s11051-019-4746-4

4678 J. Raymakers, A. Artemenko, F. Verstraeten, et al., Photogenerated charge collection on diamond electrodes with covalently linked chromophore monolayers, Electrochim. Acta (2020) https://www.sciencedirect.com/science/article/pii/S0013468620301547

4679 Nereida Hidalgo, Juan José Moreno, Marina Pérez-Jiménez, et al., Evidence for Genuine Bimetallic Frustrated Lewis Pair Activation of Dihydrogen with Gold(I)/Platinum(0) Systems, Chem. Eur. J. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201905793

4680 Qin Zhu, Lu Lin, Rulin Qiu, Jun Zhu, Are Hetero‐metallapentalenes Aromatic or Not? A DFT Investigation, Chem. Eur. J. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.202000148

4681 Paulina Dreyse, Mireya Santander‐Nelli, David Zamorano, et al., Electron‐donor substituents on the dppz‐based ligands to control luminescence from dark to bright emissive state in Ir(III) complexes, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.26167

4682 Xi Yan, Huize Zhang, Wanlin Cai, et al., Effects of intramolecular hydrogen bonds on phosphorescence emission: A theoretical perspective, Appl. Organomet. Chem. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/aoc.5527

4683 Wanjia Zhang, Zhiyong Gao, Runqing Liu, et al., A Novel Collector 5–(Butylthio)–1,3,4–Thiadiazole–2–Thiol: Synthesis and Improved Flotation of Galena and Sphalerite from Pyrite, in PbZn 2020: 9th International Symposium on Lead and Zinc Processing (2020), pp 633 https://link.springer.com/chapter/10.1007/978-3-030-37070-1_55

4684 Hongbo Wang, Dongpeng Zhao, Peng Song, et al., Effect of charge transport channel and interaction of IDT type dyes on photoelectric characteristics, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732219367145

4685 Ying-Tao Liu, Xue Yin, Xiao-Yong Lai, Xin Wang, The photophysical properties of three [M(phen)2dppz]2+ (M=Ru and Zn) derivatives for two-photon photodynamic therapy: Insights from theoretical investigations, Dyes Pigments, 176, 108244 (2020) https://www.sciencedirect.com/science/article/pii/S0143720819312665

4686 Jaanus Burk, Aiko Adamson, Lauri Sikk, et al., DFT study of 2,9-bis(1,2,4-triazin-3-yl)-1,10-phenanthroline (BTPhen) and its derivatives complexation with lanthanide series, Comput. Theor. Chem. (2020) https://www.sciencedirect.com/science/article/pii/S2210271X20300293

4687 Tingting Zhu, Lihong Tang, Ping Ning, Insights into the Reaction Mechanism of Criegee Intermediate with NO radical, Comput. Theor. Chem. (2020) https://www.sciencedirect.com/science/article/pii/S2210271X20300311

4688 Samira Sabagh, Mohammad Izadyar, Foroogh Arkan, Photovoltaic properties of the flavonoid‐based photosensitizers: Molecular‐scale perspective on the natural dye solar cells, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.26171

4689 Yidan Liu, Yizhong Yuan, Xiaohui Tian, et al., Computational design of p-(dimethylamino)benzylidene-derived push-pull polyenes with high first-hyperpolarizabilities, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/c9cp05631a

4690 Sebastiano Campisi, Cameron Beevers, Ali Nasrallah, et al., DFT-assisted Spectroscopic Studies on the Coordination of Small Ligands to Palladium: From Isolated Ions to Nanoparticles, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b09791

4691 Sumana Gop, Ranjan Sutradhar, Sumana Chakraborty, T. P. Sinha, Tautomeric effect of guanine on stability, spectroscopic and absorbance properties in cytosine–guanine base pairs: a DFT and TD-DFT perspective, Theor. Chem. Acc., 139, 34 (2020) https://link.springer.com/article/10.1007/s00214-020-2551-x

4692 Congmei Lin, Yushi Wen, Xiaona Huang, et al., Tuning the mechanical performance efficiently of various LLM-105 based PBXs via bioinspired interfacial reinforcement of polydopamine modification, Compos. Part B-Eng. (2020) https://www.sciencedirect.com/science/article/pii/S1359836819361670

4693 Samir Thakur, Sankar M. Borah, Ashok Singh, Nirab C. Adhikary, Investigating the electronic and nonlinear optical properties of fullerene by substituting N, P, As, and Sb in the lattice structure: a DFT study, Appl. Phys. A, 126, 130 (2020) https://link.springer.com/article/10.1007/s00339-020-3300-7

4694 Aggelos Avramopoulos, Robert Zaleśny, Heribert Reis, Manthos G. Papadopoulos, A Computational Strategy for the Design of Photochromic Derivatives Based on Diarylethene and Nickel Dithiolene With Large Contrast in Non-Linear Optical Properties, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b10563

4695 Ekaterina N. Ovchenkova, Natatiya Gennadievna Bichan, Arshak A. Tsaturyan, et al., Effects of a Central Atom and Peripheral Substituents on Photoinduced Electron Transfer in the Phthalocyanine-Fullerene Donor-Acceptor Solution-Processable Dyads, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b11661

4696 Mohammad Ghashghaee, Zahra Azizi, Mehdi Ghambarian, Quantum-chemical calculations on graphitic carbon nitride (g-C3N4) single-layer nanostructures: polymeric slab vs. quantum dot, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01496-x

4697 Korey M. Reid, Takahisa Yamato, David M. Leitner, Variation of Energy Transfer Rates across Protein-Water Contacts with Equilibrium Structural Fluctuations of a Homodimeric Hemoglobin, J. Phys. Chem. B (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.9b11413

4698 Jidong Jia, Xingzhi Wu, Yu Fang, et al., Enhanced Reverse Saturable Absorption in Substituted Twistacenes from Visible to Near-Infrared: Modulation of Terminal Twisted ᴨ-Conjugated Units, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b10630

4699 Yaping Tao, Qian Wang, Kexi Sun, et al., The molecular structure, spectroscopic features and electronic properties of tioxolone under the external electric field, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/pii/S1386142520300858

4700 Xingye Zeng, Xinyan Xiao, Jiayi Chen, et al., Understanding the effects of co-exposed facets on photocatalytic activities and fuel desulfurization performance in BiOCl singlet-crystalline sheets, J. Harzard. Mater. (2020) https://www.sciencedirect.com/science/article/pii/S0304389420301862

4701 Zhongshuai Liang, Hailong Wang, Xin Zheng, Xueye Wang, Theoretical investigation on rotaxanes containing a pyridyl-acyl hydrazone moiety: chemical Z → E and photochemical E → Z isomerizations, Theor. Chem. Acc., 139, 39 (2020) https://link.springer.com/article/10.1007/s00214-020-2553-8

4702 Bifa Cao, Jianhui Han, Qiao Zhou, et al., Skillfully tuning 1-hydroxy-9H-fluoren-9-one forward-backward ESIPT processes by introducing electron-withdrawing groups: A theoretical exploration, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S016773221936756X

4703 Catia Schwartz Radatza, Felipe Lange Coelhoa, Eduarda Sangiogo Gil, et al., Ground and excited-state properties of 1,3-benzoselenazole derivatives: A combined theoretical and experimental photophysical investigation, J. Mol. Struct., 1207, 127817 (2020) https://www.sciencedirect.com/science/article/pii/S0022286020301411

4704 Hui Li, Xin Zheng, Zishang Jia, Xueye Wang, Theoretical study on noncovalent interaction of molecular tweezers by Zn(II) salphen-azo-crown ether triads receptor, J. Mol. Model., 26, 39 (2020) https://link.springer.com/article/10.1007/s00894-020-4301-3

4705 Dongping Chen, Weina Wang, Danfeng Li, Wenliang Wang, Atmospheric implication of synergy in methanesulfonic acid–base trimers: a theoretical investigation, RSC Adv., 10, 5173 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/c9ra08760e

4706 Heng Wu, Xinrui Xie, Jing Zhang, et al., Low-energy-gap organic photosensitizers with phenalenothiophene and benzoindenothiophene as primary electron-donors for durable dye-sensitized solar cells, J. Power Sources., 451, 227748 (2020) https://www.sciencedirect.com/science/article/pii/S0378775320300513

4707 D.-D. Wang, J.-T. Wang, L. Song, Y.-Y. Wang, W.-X. Chai, A new heteroleptic phospho­rescent cuprous com­plex supported by a BINAP ligand: synthesis, structure, luminescence properties and theoretical analyses, Acta Cryst., C76, 177 (2020) https://scripts.iucr.org/cgi-bin/paper%3Fov3136

4708 Mrinal Kanti Si, Anusuya Saha, Bishwajit Ganguly, Exploiting σ-hole interaction to design small uncharged ligand molecules to stabilize G-quadruplex-DNA: a computational study, J. Mol. Model., 26, 38 (2020) https://link.springer.com/article/10.1007/s00894-019-4282-2

4709 Junbo Liu, Wensi Zhao, Guangyu Wang, et al., Simulation of a phenobarbital molecularly imprinted polymerization self-assembly system and its adsorption property, Anal. Methods (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ay/c9ay02539a

4710 Elena V. Balagurova, Fedor M. Dolgushin, Michael G. Medvedev, Manganа- and rhena-copper carboranes based on the medium-size non-icosahedral 5,6-dicarba-nido-decaborane, J. Organomet. Chem. (2020) https://www.sciencedirect.com/science/article/pii/S0022328X20300425

4711 Zahra A. Tabasi, Joshua C. Walsh, Graham J. Bodwell, et al., Crystal Engineering and Photophysical Properties of Phenyl-Pyrenoimidazole Systems, Cryst. Growth Des. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.9b01443

4712 Martin Ludwig, Daniel Himmel, Harald Hillebrecht, GIAO Versus GIPAW: Comparison of Methods to Calculate 11B NMR Shifts of Icosahedral Closo-Heteroboranes Towards Boronrich Borides, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b06582

4713 Beatrice Berti, Marco Bortoluzzi, Cristiana Cesari, et al., Thermal Growth of Au–Fe Heterometallic Carbonyl Clusters Containing N-Heterocyclic Carbene and Phosphine Ligands, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.9b02912

4714 Nadeem Abad, Melek Hajji, Youssef Ramli, et al., A newly synthesized nitrogen‐rich derivative of bicyclic quinoxaline—Structural and conceptual DFT reactivity study, J. Phys. Org. Chem. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/poc.4055

4715 Ranjit Bag, Sourav Kar, Suvam Saha, et al., Heterometallic Triply‐Bridging Bis‐Borylene Complexes, Chem. Asian J. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/asia.201901593

4716 M.Isabel Romero, Isabel Guerrero, Zsolt Kelemen, et al., Metallacarboranes as photoredox catalysts in water, Chem. Eur. J. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201905395

4717 Zhiqiang Lai, Chong Wang, Yunzhong Huang, et al., Temperature-dependent inhibition of PEG in acid copper plating: Theoretical analysis and experiment evidence, Mater. Today Commun., 24, 100973 (2020) https://www.sciencedirect.com/science/article/pii/S2352492820301331

4718 Hongxiao Shi, Xiaoyu Kuang, Cheng Lu, LiB13: A New Member of Tetrahedral-Typed B13 Ligand Half-Surround Cluster, Sci. Rep., 10, 1642 (2020) https://www.nature.com/articles/s41598-020-57769-2

4719 Ruijing Wang, Haojie Liu, Qingzhong Li, Steve Scheiner, Xe⋯chalcogen aerogen bond. Effect of substituents and size of chalcogen atom, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/c9cp06648a

4720 Meng Dang, Qi-Liang Deng, Yan-Yan Tian, et al., Synthesis of anionic ionic liquids@TpBd-(SO3)2 for the selective adsorption of cationic dyes with superior capacity, RSC Adv., 10, 5443 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/c9ra10035k

4721 Wiktor Zierkiewicz, Mariusz Michalczyk, Steve Scheiner, Competition between Intra and Intermolecular Triel Bonds. Complexes between Naphthalene Derivatives and Neutral or Anionic Lewis Bases, Molecules, 25, 635 (2020) https://www.mdpi.com/1420-3049/25/3/635

4722 Venkatesh Gude, Manobina Karmakar, Avishek Dey, Is the origin of green fluorescence in unsymmetrical four-ring bent-core liquid crystals single or double proton transfer? Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/c9cp06307b#!divAbstract

4723 Pijun Duan, Yuanfeng Qi, Shanshan Feng, et al., Enhanced degradation of clothianidin in peroxymonosulfate/catalyst system via core-shell FeMn @ N-C and phosphate surrounding, Appl. Catal. B, 267, 118717 (2020) https://www.sciencedirect.com/science/article/pii/S0926337320301326

4724 Hong Li, Yongjun Liu, Mechanistic Investigation of Isonitrile Formation Catalyzed by the Non-Heme Iron/α-KG Dependent Decarboxylase (ScoE), ACS Catal. (2020) https://pubs.acs.org/doi/abs/10.1021/acscatal.9b05411

4725 Anzhelika A. Eremina, Mikhail A. Kinzhalov, Evgene A. Katlenok, et al., Phosphorescent Iridium(III) Complexes with Acyclic Diaminocarbene Ligands as Chemosensors for Mercury, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.9b02833

4726 Kaizheng Wang, Feipeng Wang, Ziyi Lou, et al., Relationship between the Electrical Characteristics of Molecules and Fast Streamers in Ester Insulation Oil, Int. J. Mol. Sci., 21, 974 (2020) https://www.mdpi.com/1422-0067/21/3/974

4727 Wanqian Guo, Qi Zhao, Juanshan Du, et al., Enhanced removal of sulfadiazine by sulfidated ZVI activated persulfate process: performance, mechanisms and degradation pathways, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/pii/S1385894720302941

4728 Mengmeng Wang, Wei Li, Fangchao Lu, Xunlei Ding, Theoretical study on the stability of the complexes A···BX3 [A = CH3NH3+, NH2CHNH2+, NH2CHOH+; B = Sn2+, Pb2+; X = F−, Cl−, Br−, I−], J. Mol. Model., 26, 46 (2020) https://link.springer.com/article/10.1007/s00894-020-4303-1

4729 Xiaowei Sheng, Hongjuan Zhu, Kai Yin, et al., Excited-State Absorption by Linear Response Time-Dependent Density Functional Theory, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b10335

4730 Wei Cheng, Li-Ding Wang, Yue-Yue Zhou, et al., Blue iridium(III) complexes with high internal quantum efficiency based on 4-(pyridin-3-yl)pyrimidine derivative and their electroluminescent properties, Dyes Pigments (2020) https://www.sciencedirect.com/science/article/abs/pii/S0143720819329377

4731 Han Jia, Peng Lian, Hui Yan, et al., Insight into the Assembly of the Pseudo-Gemini Surfactant at the Oil/Water Interface: A Molecular Simulation Study, Langmuir (2020) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.9b03757

4732 Zheng Li, Yiping Luo, Xiaoyan Wang, et al., The effect of sodium chloride concentration on the mutarotation and structure of d-xylose in water: Experimental and theoretical investigation, Carbohyd. Res. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0008621519306020

4733 Arefe Salamatmanesh, Akbar Heydari, Hossein Taherpour Nahzomi, Stabilizing Pd on magnetic phosphine-functionalized cellulose: DFT study and catalytic performance under deep eutectic solvent assisted conditions, Carbohyd. Polym. (2020) https://www.sciencedirect.com/science/article/pii/S0144861720301211

4734 Dongli Wei, Anrui Zhang, Yuejie Aye, Xiangke Wang, Adsorption properties of hydrated Cr3+ ions on Schiff‐ base covalent organic frameworks: A DFT study, Chem. Asian J. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/asia.201901686

4735 Xiaofeng Tan, Dmytro Volyniuk, Tomas Matulaitis, et al., High triplet energy materials for efficient exciplex-based and full-TADF-based white OLEDs, Dyes Pigments, 177, 108259 (2020) https://www.sciencedirect.com/science/article/pii/S0143720819319710

4736 Kang Zheng, Sijia Gao, Meishan Chen, et al., Color tuning of an active pharmaceutical ingredient through cocrystallization: a case study of a metronidazole–pyrogallol cocrystal, CrystEngComm (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ce/c9ce01726g

4737 Hongjie Zhu, Lingxuan Gong, Zhihao Chen, et al., Al cluster oxide modified a hematite/P3HT ternary Z-scheme photocatalyst with excellent photocatalytic performance: A discussion of the mechanism, J. Harzard. Mater., 391, 122252 (2020) https://www.sciencedirect.com/science/article/pii/S0304389420302405

4738 Wenhua Qiao, Xijiao Mu, Yi Zhou, Jingang Wang, Physical mechanism of the photoinduced charge transfer in multibranched compounds during one- and two-photon absorption, Spectrochim. Acta A, 231, 118144 (2020) https://www.sciencedirect.com/science/article/pii/S1386142520301219

4739 Zunbin Duan, Yanlin Li, Mei Zhang, et al., Towards cleaner wastewater treatment for special removal of cationic organic dye pollutants: A case study on application of supramolecular inclusion technology with β-cyclodextrin derivatives, J. Clean. Prod., 256, 120308 (2020) https://www.sciencedirect.com/science/article/pii/S0959652620303553

4740 Mingxing Gu, Huifang Shi, Kun Ling, et al., Polymorphism-Dependent Dynamic Ultralong Organic Phosphorescence, Research (2020) https://spj.sciencemag.org/research/2020/8183450/

4741 Kübra Sarikavak, Gülbin Kurtay, Fatma Sevin, Comparative cation sensing properties of a newly designed urea linked ferrocene-benzimidazole dyad: a DFT study, J. Mol. Model., 26, 50 (2020) https://link.springer.com/article/10.1007/s00894-020-4304-0

4742 Donghai Yu, Chunying Rong, Tian Lu, et al., Switching between Hückel and Möbius Aromaticity: A Density Functional Theory and Information-Theoretic Approach Study, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/c9cp06120g

4743 Xijiao Mu, Xinxin Wang, Jun Quan, Mengtao Sun, Photoinduced Charge Transfer in Donor-Bridge-Acceptor in One- and Two-Photon Absorption: Sequential and Super-Exchange Mechanisms, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b09995

4744 Zarina M. Efimenko, Alexander S. Novikov, Daniil M. Ivanov, et al., The (Dioximate)NiII/I2 System: Ligand Oxidation and Binding Modes of Triiodide Species, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.9b03132

4745 Yue Wang, Baoyan Liang, Jinbei Wei, et al., Achieving High‐Performance Pure‐Red Electrophosphorescent Iridium(III) Complexes based on Optimizing Ancillary Ligand, Chem. Eur. J. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201905690

4746 Lars May, Thomas J. J. Müller, Electron‐Rich Phenothiazine Congeners and Beyond: Synthesis and Electronic Properties of Isomeric Dithieno[1,4]thiazines, Chem. Eur. J. (2020) https://onlinelibrary.wiley.com/doi/10.1002/chem.202000137

4747 Shizhuo Hu, Wenjun Zhou, Jianhui Yu, et al., Synergistic Effect of i-C3F7CN/CO2 and i-C3F7CN/N2 Mixtures, IEEE Access, 7, 50159 (2019) https://ieeexplore.ieee.org/document/8689017

4748 Meng-Yang Li, Zhibin Gao, Yan-Bo Han, et al., Potential molecular semiconductor devices: cyclo-Cn (n = 10 and 14) with higher stabilities and aromaticities than acknowledged cyclo-C18, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp00167h

4749 Krishna Gopal Chattaraj, Rabindranath Paul, Sandip Paul, Switching of Self-Assembly to Solvent-Assisted Assembly of Molecular Motor: Unveiling the Mechanisms of Dynamic Control on Solvent Exchange, Langmuir (2020) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.9b03718

4750 Viviana Moreno‐Serna, Maximiliano Méndez‐López, Alejandro Vásquez‐Espinal, et al., Chitosan/P3HT biohybrid films as polymer matrices for the in‐situ synthesis of CdSe quantum dots. Experimental and theoretical studies, J. Appl. Polym. Sci. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/app.49075

4751 You Li, Chaofan Sun, Jianhui Han, et al., Theoretical investigation of intermolecular hydrogen bond induces fluorescence quenching phenomenon for Coumarin-1, J. Lumin., 221, 117110 (2020) https://www.sciencedirect.com/science/article/pii/S0022231320300922

4752 Vladimir N. Mikhaylov, Viktor N. Sorokoumov, Alexander S. Novikov, et al., Intramolecular hydrogen bonding stabilizes trans-configuration in a mixed carbene/isocyanide PdII complexes, J Organomet. Chem., 912, 121174 (2020) https://www.sciencedirect.com/science/article/pii/S0022328X20300759

4753 Jing Ma, Xueqing Yang, Yutong Wang, Baohe Wang, Electronic-level insight into the weak interactions of ion pairs in acetate anion-based ionic liquids, J. Mol. Liq., 303, 112668 (2020) https://www.sciencedirect.com/science/article/pii/S0167732219354790

4754 Jingang Wang, Jiangcai Wang, Xijiao Mu, Physical mechanism of concentration-dependent fluorescence resonance energy transfer, Spectrochim. Acta A, 231, 118143 (2020) https://www.sciencedirect.com/science/article/pii/S1386142520301207

4755 Sergey A. Adonin, Andrey N. Usoltsev, Alexander S. Novikov, et al., One- and Two-Dimensional Iodine-Rich Iodobismuthate(III) Complexes: Structure, Optical Properties, and Features of Halogen Bonding in the Solid State, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.9b03734

4756 Hong Shang, Yu Gu, Yingbin Wang, Zicheng Zuo, N‐Doped Graphdiyne Coating for Dendrite‐Free Lithium Metal Battery, Chem. Eur. J. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201905618

4757 Luis R. Domingo, Nivedita Acharjee, A molecular electron density theory study of the Grignard reagent‐mediated regioselective direct synthesis of 1,5‐disubstituted‐1,2,3‐triazoles, J. Phys. Org. Chem. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/poc.4062

4758 Yidan Liu, Yizhong Yuan, Xiaohui Tian, et al., High first‐hyperpolarizabilities of thiobarbituric acid derivative‐based donor‐π‐acceptor nonlinear optical‐phores: Multiple theoretical investigations of substituents and conjugated bridges effect, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.26176

4759 Dan‐Dan Wang, Li Song, You‐Yu Wang, et al., Heteroleptic [Cu(NN)P2]+‐type cuprous complexes and their structural modulation on phosphorescent color: Synthesis, structural characterization, properties, and theoretical calculations, Appl. Organomet. Chem. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/aoc.5561

4760 Yuwen Luo, Feipeng Zheng, Luojia Liu, et al., A High‐Power Aqueous Zinc‐Organic Radical Battery with Tunable Operating Voltage Triggered by Selected Anions, ChemSusChem (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/cssc.201903083

4761 Xiaotian Zhao, Wanqiu Huang, Dandan Song, et al., The hydrogen transfer reaction between the substance of triplet state thioxanthone and alkane with sp3 hybridization hydrogen, J. Mol. Model., 26, 56 (2020) https://link.springer.com/article/10.1007/s00894-020-4300-4

4762 Khloud Mohammed, Ahmed A.K. Mohammed, Ahmed F. Abdel Hakiem, Refaat M. Mahfouz, Computational evaluation on the molecular conformation, vibrational spectroscopy, NBO analysis and molecular docking of betaxolol and betaxolol-chlorthalidone cocrystals, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020300685

4763 Brandon M. Wood, Alexander C. Forse, Kristin A. Persson, Aromaticity as a Guide to Planarity in Conjugated Molecules and Polymers, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c01064

4764 Junxin Liu, Yongze Liu, Yajun Tian, et al., Comparison of the oxidation of halogenated phenols in UV/PDS and UV/H2O2 advanced oxidation processes, RSC Adv., 10, 6464 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/c9ra10401a

4765 Alexander V. Buldakov, Mikhail A. Kinzhalov, Mariya A. Kryukova, et al., Isomorphous Series of PdII-Containing Halogen Bond Donors Exhibiting Cl/Br/I Triple Halogen Isostructural Exchange, Cryst. Growth Des. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.9b01631

4766 Atefeh Khalili, Mohammad T. Baei, Seyed Hossein Hosseini Ghaboos, Improvement of Antioxidative Activity of Apigenin by B12N12 Nanocluster: Antioxidative Mechanism Analysis, ChemistrySelect (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/slct.201904170

4767 Junhua Chen, Yang Zheng, Alessio Melli, et al., Theory Meets Experiment for Elucidating the Structure and Stability of Non-covalent Complexes: Water-Amine Interaction as a Proof of Concept, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/c9cp06768j

4768 Xiaojie Fang, Sidi Zhu, Jianzhe Ma, et al., The facile synthesis of zoledronate functionalized hydroxyapatite amorphous hybrid nanobiomaterial and its excellent removal performance on Pb2+ and Cu2+, J. Harzard. Mater. (2020) https://www.sciencedirect.com/science/article/pii/S030438942030279X

4769 Kevin E.Riley, Critical Comparison of R-X…Y and R-H…Y Directionality in Halogen and Hydrogen Bonds using Modern Computational Chemistry Methods, Chem. Phys. Lett. (2020) https://www.sciencedirect.com/science/article/pii/S0009261420301366

4770 Yi Wang, Kai Miao, Peng Pang, et al., Structural Insights into the Dual-Phase Emission Mechanism of Naphthalene Derivatives with Scanning Tunneling Microscopy, X-Ray Diffraction and Density Functional Theory Calculation, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b11877

4771 Muraledharan Shyama, Senthilkumar Lakshmipathi, Water confined (H2O) n=1–10 amino acid-based ionic liquids – A DFT study on the bonding, energetics and IR spectra, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732219368114

4772 Lihan Zhu, Haiyan Yuan, Jingping Zhang, The effect of CF3 functional group substituent on bifunctional activation model and enantioselectivity for BINOL N-triflylphosphoramides catalyzed rearrangement reaction, J. Catal., 383, 230 (2020) https://www.sciencedirect.com/science/article/pii/S0021951720300130

4773 S. Ali Beyramabadi, Maryam Saadat-Far, Amirmohammad Faraji-Shovey, et al., Synthesis, experimental and computational characterizations of a new quinoline derived Schiff base and its Mn(II), Ni(II) and Cu(II) complexes, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020302222

4774 Yongquan Zhou, Toshio Yamaguchi, Kazutaka Ikeda, et al., Dihydrogen Bonds in Aqueous NaBD4 Solution by Neutron and X-ray Diffraction, J. Phys. Chem. Lett. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.9b03183

4775 Feng Lu, Li Li, Xiaoxia Zhang, et al., Cooperative effect of hetero‑nuclear MnNi+ cation enhancing C–H bond activation of cyclohexane: a theoretical study, Theor. Chem. Acc. (2020) http://link.springer.com/article/10.1007/s00214-020-2562-7

4776 Alyson S. Medeiros, Daniel B. Silva, André O. Santos, et al., Voltammetric sensing of E,E-dienestrol in fish tissue by combining a cathodically pretreated boron-doped diamond electrode and QuEChERS extraction method, Microchem. J., 155, 104718 (2020) https://www.sciencedirect.com/science/article/pii/S0026265X19335805

4777 Iñigo Iribarren, Goar Sánchez-Sanz, Cristina Trujillo, Anion Recognition by Neutral and Cationic Iodotriazole Halogen Bonding Scaffolds, Molecules, 25, 798 (2020) https://www.mdpi.com/1420-3049/25/4/798

4778 Ying Yu, Tianyu Li, Hongzhang Zhang, et al., Principle of progressively and strongly immobilizing polysulfides on polyoxovanadate clusters for excellent Li-S batteries application, Nano Energy (2020) https://www.sciencedirect.com/science/article/pii/S2211285520301543

4779 Orest Fedyshyn, Yaroslav Bazeľ, Maksym Fizer, et al., Spectroscopic and computational study of a new thiazolylazonaphthol dye 1-[(5-(3-nitrobenzyl)-1,3-thiazol-2-yl)diazenyl]naphthalen-2-ol, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732219370072

4780 Ulises Jáuregui-Haza, Anthuan Ferino-Pérez, Juan José Gamboa-Carballo, Sarra Gaspard, Guest-host complexes of 1-iodochlordeconeandβ-1-iodo-pentachlorocyclohexane with cyclodextrinsas radiotracers of organochlorine pesticides in polluted water, Environ. Sci. Pollut. R. (2020) https://link.springer.com/article/10.1007/s11356-020-07862-w

4781 Guanghao Qu, Huize Cui, Yuanwei Zhu, et al., The Substantial Improvement of Dielectric Strength of Cellulose–Liquid Composites: Effects of Traps at the Nanoscale Interface, J. Phys. Chem. Lett. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.0c00235

4782 Rafał Wysokiński, Wiktor Zierkiewicz, Mariusz Michalczyk, Steve Scheiner, How Many Pnicogen Bonds Can Be Formed to a Central Atom Simultaneously? J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c00257

4783 Ying Zhang, Jiabin Zhou, Junhui Chen, et al., Rapid degradation of tetracycline hydrochloride by heterogeneous photocatalysis coupling persulfate oxidation with MIL-53(Fe) under visible light irradiation, J. Harzard. Mater. (2020) https://www.sciencedirect.com/science/article/pii/S0304389420303034

4784 Ross F. Koby, Alicia M. Doerr, Nicholas R. Rightmire, et al., An η3‐Bound Allyl Ligand on Magnesium in a Mechanochemically Generated Mg/K Allyl Complex, Angew. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.201916410

4785 Tian Lu, Qinxue Chen, Mwfn: A Strict, Concise and Extensible Format for Electronic Wavefunction Storage and Exchange, ChemRxiv (2020) https://doi.org/10.26434/chemrxiv.11872524

4786 Peng Pang, Xinrui Miao, Lei Ying, et al., Halogen-Bond-Controlled Self-Assembly of Regioisomeric Phenanthridine Deriatives into Nanowires and Nanosheets, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b10935

4787 Valeria Cavallaro, Ana Paula Murray, Carlos Rodolfo Pungitore, Lucas Joel Gutiérrez, Aporphinoid Alkaloids Derivatives as Selective Cholinesterases Inhibitors: Biological Evaluation and Docking Study, Mol. Inform. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/minf.201900125

4788 Junhao Li, Yun Tang, Weihua Li, Yaoquan Tu, Mechanistic Insights into the Regio‐ and Stereoselectivities of Testosterone and Dihydrotestosterone Hydroxylation Catalyzed by CYP3A4 and CYP19A1, Chem. Eur. J. (2020) https://onlinelibrary.wiley.com/doi/10.1002/chem.201905272

4789 Wen-Jing Geng, Qing Ma, Ya Chen, et al., Structure–Performance Relationship in Thermally Stable Energetic Materials: Tunable Physical Properties of Benzopyridotetraazapentalene by Incorporating Amino Groups, Hydrogen Bonding, and π–π Interactions, Cryst. Growth Des. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c00026

4790 Minsik Cho, Nitai Sylvetsky, Sarah Eshafi, et al., The Atomic Partial Charges Arboretum: Trying to See the Forest for the Trees, ChemPhysChem (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202000040

4791 Pan An, Hongchao Zhang, Mengzhou Yang, et al., A Raman study on the intracluster interactions of aminothiophenol‐protected Ag7 clusters—Photo‐assisted N─N coupling reaction of the ligand, J. Raman Spectrosc. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/jrs.5848

4792 Fathima Rizwana B, Johanan Christian Prasana, S.Muthuc, Christina Susan Abrahama, WAVEFUNCTION ANALYSIS, CHARGE TRANSFER AND MOLECULAR DOCKING STUDIES ON FAMCICLOVIR AND ENTECAVIR: POTENTIAL ANTI-VIRAL DRUGS, Chem. Data Collec. (2020) https://www.sciencedirect.com/science/article/abs/pii/S2405830020300641

4793 Jiaxing Huang, Daguang Li, Yang Liu, et al., Ultrathin Ag2WO4-coated P-doped g-C3N4 nanosheets with remarkable photocatalytic performance for indomethacin degradation, J. Harzard. Mater. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0304389420303435

4794 I. N. Klyukin, A. S. Novikov, A. P. Zhdanov, K. Yu. Zhizhin, N. T. Kuznetsov, QTAIM Analysis of Mono-Hydroxy Derivatives of closo-Borate Anions [BnHn– 1OH]2– (n = 6, 10, 12), Russ. J. Inorg. Chem., 64, 1825 (2019) https://link.springer.com/article/10.1134/S0036023619140031

4795 Mohammad Ghashghaee, Zahra Azizi, Mehdi Ghambarian, Conductivity tuning of charged triazine and heptazine graphitic carbon nitride (g-C3N4) quantum dots via nonmetal (B, O, S, P) doping: DFT calculations, J. Phys. Chem. Solids, 141, 109422 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0022369719328537

4796 M. Habib Rahuman, S. Muthu, B. R. Raajaraman, M. Raja, Quantum computational, spectroscopic and molecular docking investigations on 4-Acetylamino-benzoic acid methyl ester: a prospective anticancer drug, Chem. Data Collec. (2020) https://www.sciencedirect.com/science/article/abs/pii/S240583002030063X

4797 Shuo Wang, Qi Zhang, Shaojin Chen, et al., A diazabenzoperylene derivative as ratiometric fluorescent probe for cysteine with super large Stokes shift, Anal. Bioanal. Chem. (2020) https://link.springer.com/article/10.1007/s00216-020-02500-3

4798 Sarvin Hossien Saraf, Reza Ghiasi, Quantum theory of atoms in molecules, electron localization function, and localized-orbital locator investigations on trans-(NHC)PtI2(para-NC5H4X) complexes, J. Chem. Res. (2020) https://journals.sagepub.com/doi/abs/10.1177/1747519820907243

4799 Shanlong Li, Qingsong Xu, Ke Li, Chunyang Yu, Yongfeng Zhou, High-χ Alternating Copolymers for Accessing Sub-5 nm Domains via Simulations, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp00383b

4800 Min Wang, Qi Wang, Yuqi Geng, Gold(III) separation from acidic medium by amine-based ionic liquid, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732219366802

4801 Edyta Słupek, Patrycja Makoś, Absorptive Desulfurization of Model Biogas Stream Using Choline Chloride-Based Deep Eutectic Solvents, Sustainability, 12, 1619 (2020) https://www.mdpi.com/2071-1050/12/4/1619

4802 Sangavi Shanmugam, Santhanamoorthi Nachimuthu, Vijayakumar Subramaniam, The effect of edge termination on Li+ ion adsorption of pristine and defected graphene sheets, J. Mater. Sci. (2020) https://www.mdpi.com/2071-1050/12/4/1619

4803 Marija Baranac-Stojanović, Substituent Effect on Triplet State Aromaticity of Benzene, J. Org. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.joc.9b03472

4804 Jingwen E, Ye Liu, Shanshan Guan, et al., How Different Substitution Positions of F, Cl Atoms in Benzene Ring of 5-Methylpyrimidine Pyridine Derivatives Affect the Inhibition Ability of EGFRL858R/T790M/C797S Inhibitors: A Molecular Dynamics Simulation Study, Molecules, 25, 895 (2020) https://www.mdpi.com/1420-3049/25/4/895

4805 Takefumi Yoshida, Habib Md. Ahsan, Hai-Tao Zhang, et al., Ionic-caged heterometallic bismuth–platinum complex exhibiting electrocatalytic CO2 reduction, Dalton Trans. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/dt/c9dt04817k/

4806 Iwona Anusiewicz, Piotr Skurski, Jack Simons, The Fate of Dipole-Bound Anion States when Hydrated, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c00360

4807 Rimsha Mehmood, Heather J. Kulik, Both Configuration and QM Region Size Matter: Zinc Stability in QM/MM Models of DNA Methyltransferase, ChemRxiv (2020) https://doi.org/10.26434/chemrxiv.11857668.v1

4808 Chien-Tien Chen, Ya-Pei Chen, Bang-You Tsai, Vanadyl Species-Catalyzed 1,2-Oxidative Trifluoromethylation of Unactivated Olefins, ACS Catal. (2020) https://pubs.acs.org/doi/abs/10.1021/acscatal.0c00370

4809 Dejan Milenković, Edina Avdović, Dušan Dimić, et al., Vibrational and Hirshfeld surface analyses, quantum chemical calculations, and molecular docking studies of coumarin derivative 3-(1-m-toluidinoethylidene)-chromane-2,4-dione and its corresponding palladium(II) complex, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020302593

4810 Andrey N. Usoltsev, Alexander S. Novikov, Boris A. Kolesov, Halogen···halogen contacts in triiodide salts of pyridinium-derived cations: Theoretical and spectroscopic studies, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S002228602030274X

4811 Turbasu Sengupta, Jin Suk Chung, Sung Gu Kang, A mechanistic insight into rhodium-doped gold clusters as a better hydrogenation catalyst, Nanoscale (2020) https://pubs.rsc.org/en/content/articlehtml/2020/nr/c9nr10258b

4812 Donghe Wei, Mengxue Ren, Jie Bi, et al., A quasi-plane IrB18− cluster with high stability, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/Content/ArticleLanding/2020/CP/C9CP06330G

4813 Wei Zhang, Jie Kong, Dehua Hu, et al., Solvation-Dependent Excited State Dynamics of Donor-Acceptor Molecules with Hybridized Local and Charge Transfer Character, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c00003

4814 Qian Wang, Haoan Zhao, Min Zhu, et al., Spectroscopy characterization, theoretical study and antioxidant activities of the flavonoids-Pb(II) complexes, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S002228602030243X

4815 Shanshan Cao, Haiyan Yuan, Jingping Zhang, Mechanistic study on AgI-catalyzed oxidative cross-coupling/cyclization between terminal alkynes and β-enamino esters under base conditions, J. Org. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c00132

4816 Yin-Feng Wang, Tian Qin, Jia-Min Tang, et al., Novel Inorganic Aromatic Mixed-valent Superalkali Electrides CaN3Ca: Long-range Half an Electron Transfer and Alkaline-Earth-Based Multi-State Nonlinear Optical Molecular Switch, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/c9cp06848a

4817 Fernando Obledo-Benicio, Nancy Evelyn Magaña-Vergara, KayimPineda-Urbina, et al., Structural analysis of intramolecular 1,5-type O⋯O and S⋯O interactions in diethyl 2-oxo and diethyl 2-thioxo-1H benzo[d]imidazole-1,3(2H)-dicarboxylate: Experimental and theoretical study, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020302532

4818 Ivan Shtepliuk, Mikhail Vagin, Rositsa Yakimova, Electrochemical Deposition of Copper on Epitaxial Graphene, Appl. Sci., 10, 1405 (2020) https://www.mdpi.com/2076-3417/10/4/1405

4819 Lei Wang, Qinqin Yuan, Wenjin Cao, et al., Probing Orientation-Specific Charge-Dipole Interactions between Hexafluoroisopropanol and Halides: A Joint Photoelectron Spectroscopy and Theoretical Study, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c00024

4820 Ayşin Zülfikaroğlu, The synthesis, experimental and theoretical characterization of a Pd(II) complex from diacetyl monoxime isobutyrohydrazone, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020302751

4821 Wenmin Xiao, Jie Yu, Jingfan Xin, Ruifa Jin, Theoretical study on the effect of spacer groups on the nonlinear optical properties of polyvinyl carbazole molecular fragments, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01504-0

4822 Hui Li, Chao Xin, Jixing Cai, et al., Hydrogen bond capability tunable different “relay-race” mechanisms of the excited-state proton transfer process for 4′-methoxy-3-hydroxyflavone, Org. Elect., 81, 105678 (2020) https://www.sciencedirect.com/science/article/pii/S1566119920300641

4823 Ran Fang, Alexander M. Kirillov, Lizi Yang, DFT study on the “Silver effect” in gold-catalyzed hydroamination of terminal alkynyl sulfamides, Mol. Catal., 486, 110847 (2020) https://www.sciencedirect.com/science/article/pii/S2468823120300961

4824 Jia Xu, Shan Huang, Ting Cai, Solvent Induced Highly Unusual Triangular-Shaped Organic Polar Crystal, Cryst. Growth Des. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.9b01668

4825 B.D. Ostojić, P. Schwerdtfeger, A. Nakayama, et al., A detailed analysis of the spin-crossover reaction of H2S binding to heme and the six-coordinated FeP(Im)-HS− porphyrin complex, J. Inorg. Biochem. (2020) https://www.sciencedirect.com/science/article/pii/S0162013420300775

4826 Ibon Alkorta, Cristina Trujillo, Goar Sánchez-Sanz, José Elguero, Regium Bonds between Silver(I) Pyrazolates Dinuclear Complexes and Lewis Bases (N2, OH2, NCH, SH2, NH3, PH3, CO and CNH), Crystals, 10, 137 (2020) https://www.mdpi.com/2073-4352/10/2/137

4827 Hong-Bao Li, Weijie Hua, Zhiqiang Wang, et al., Theoretical Spectroscopic Studies on Chemical and Electronic Structures of Selenocysteine and Pyrrolysine, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b10756

4828 Shuguang Xu, Yi Wu, Jianmei Li, et al., Directing the simultaneous conversion of hemicellulose and cellulose in raw biomass to lactic acid, ACS Sustainable Chem. Eng. (2020) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.9b07552

4829 Lu Shen, Teng-Fei He, Lu-Yi Zou, et al., A study on the modification of azole rings to regulate the transition dipole moment, MLCT and T1 structural distortion of 2-pyridyl-azole copper (I) complexes for high phosphorescence performance, Org. Elect., 81, 105664 (2020) https://www.sciencedirect.com/science/article/pii/S1566119920300501

4830 Ramesh Kheirabadi, Mohammad Izadyar, Computational modeling of the kinetics and mechanism of tellurium‐based glutathione peroxidase mimic, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.26201

4831 Sergiy Rosokha, Almaz Jalilov, Muath Albukhari, et al., Intermolecular Interactions between Halogen‐Substituted p‐Benzoquinones and Halide Anions: Anion‐π Complexes versus Halogen Bonding, ChemPhysChem (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/cplu.202000012

4832 Yumei Hong, Yunxiang Lu, Zhengdan Zhu, et al., Metalloids as halogen bond acceptors: A combined crystallographic data and theoretical investigation, Chem. Phys. Lett., 745, 137270 (2020) https://www.sciencedirect.com/science/article/pii/S0009261420301858

4833 Liyi Zhou, Feijun Luo, Weijie Chi, et al., Activatable selenium-containing fluorescent apoptotic agent for biosensing and tracing cancer cell apoptosis, Sensor. Actuat. B-Chem., 311, 127915 (2020) https://www.sciencedirect.com/science/article/pii/S092540052030263X

4834 Greyce Luri Sasahara, Florêncio Sousa Gouveia Júnior, Raphael de Oliveira Rodrigues, et al., Nitro-imidazole-based ruthenium complexes with antioxidant and anti-inflammatory activities, J. Inorg. Biochem. (2020) https://www.sciencedirect.com/science/article/pii/S0162013420300763

4835 Junqing Meng, Hanxie Meng, Junkai Xia, et al., Effect of SDBS solution on the surface potential properties of the Zhaozhuang coal, Surf. Interface Anal. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/sia.6755

4836 Didier Mathieu, Modeling Sensitivities of Energetic Materials using the Python Language and Libraries, Propell. Explos. Pyrot. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/prep.201900377

4837 Shahid Hussain, Shahzad Ali Shahid Chatha, Abdullah Ijaz Hussain, et al., Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO2, J. Chem. (2020) https://www.hindawi.com/journals/jchem/2020/2629596/

4838 Zhijie Xu, Yameng Li, Yuanyuan Li, et al., Theoretical study of T shaped phenothiazine/carbazole based organic dyes with naphthalimide as π-spacer for DSSCs, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/pii/S1386142520301797

4839 Xiangtao Chen, Wenhua Qiao, Wenjing Miao, et al., The Dependence of Implicit Solvent Model Parameters and Electronic Absorption Spectra and Photoinduced Charge Transfer, Sci. Rep., 10, 3713 (2020) https://www.nature.com/articles/s41598-020-60757-1

4840 Aayisha Shafi, Renuga Devi Timiri Sathyamurthy, Janani Seetharaman, Molecular docking, quantum chemical computational and vibrational studies on bicyclic heterocycle “6-nitro-2,3-dihydro-1,4-benzodioxine”: Anti-cancer agent, Comput. Biol. Chem., 86, 107226 (2020) https://www.sciencedirect.com/science/article/pii/S1476927119308837

4841 Ze Zhang, Jun Cheng, Yanxia Zhu, et al., Jet fuel range hydrocarbons production through competitive pathways of hydrocracking and isomerization over HPW-Ni/MCM-41 catalyst, Fuel., 269, 117465 (2020) https://www.sciencedirect.com/science/article/pii/S0016236120304609

4842 Hasnain Sajid, Sidra Khan, Khurshid Ayub, Tariq Mahmood, High selectivity of cyclic tetrapyrrole over tetrafuran and tetrathiophene toward toxic chemicals; A first-principles study, Micropor. Mesopor. Mat. (2020) https://www.sciencedirect.com/science/article/pii/S1387181120301293

4843 Olga V. Dorofeeva Marina A. Filimonova, Cyclic aliphatic amines: A critical analysis of the experimental enthalpies of formation by comparison with theoretical calculations, J. Chem. Thermodyn. (2020) https://www.sciencedirect.com/science/article/pii/S0021961420300112

4844 Lin‐Yan Feng, Dr. Jin‐Chang Guo, Peng‐Fei Li, Hua‐Jin Zhai, Boron‐Based Chiral Helix Be6B102− and Be6B11− Clusters: Structures, Chemical Bonding, and Formation Mechanism, Chem. Asian J. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/asia.201901640

4845 Xu Gong, Pan Li, Yu‐Hsin Huang, et al., A Red Thermally Activated Delayed Fluorescence Emitter Simultaneously Having High Photoluminescence Quantum Efficiency and Preferentially Horizontal Emitting Dipole Orientation, Adv. Func. Mater. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/adfm.201908839

4846 Chongping Song, Zhixiang Wang, Jiaqi Li, et al., Extension of π-conjugation and enhancement of electron-withdrawing ability at terminal indenedione for A-π-D-π-A small molecules for application in organic solar cells, Org. Elect., 81, 105679 (2020) https://www.sciencedirect.com/science/article/pii/S1566119920300653

4847 Simei Sun, Chaochao Qin, Hua Liu, Chao Jiang, Excitation wavelength dependent ICT character and ISC efficiency in a photocleavage agent of 1-aminoanthraquinone, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/pii/S1386142520301785

4848 Wei Li, Hongguang Guo, Chengjin Wang, et al., ROS reevaluation for degradation of 4-chloro-3,5-dimethylphenol (PCMX) by UV and UV/ persulfate processes in the water: kinetics, mechanism, DFT studies and toxicity evolution, Chem. Eng. J. (2020) https://www.sciencedirect.com/science/article/pii/S138589472030601X

4849 Pradeep R. Varadwaj, Arpita Varadwaj, Helder Marques, Does Chlorine in CH3Cl Behave as a Genuine Halogen Bond Donor? Crystals, 10, 146 (2020) https://www.mdpi.com/2073-4352/10/3/146

4850 Jacinto Sandoval-Lira, Gustavo Mondragón-Solórzano, Leonardo I. Lugo-Fuentes, Joaquín Barroso-Flores, Accurate Estimation of pKb Values for Amino Groups from Surface Electrostatic Potential (VS,min) Calculations. The Isoelectric Points of Amino Acids as a Case Study, J. Chem. Inf. Model. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jcim.9b01173

4851 Guanghao Li, Chunyu Xu, Zhenghui Luo, et al., Novel Nitrogen-Containing Heterocyclic Non-Fullerene Acceptors for Organic Photovoltaic Cells: Different End-capping Group Leading to Big Difference of Power Conversion Efficiencies, ACS Appl. Mater. Interfaces (2020) https://pubs.acs.org/doi/abs/10.1021/acsami.9b22093

4852 Jian-Gang Xu, Shu-Juan Lin, Xiao-Zhen Li, et al., Energetic azide-based coordination polymers: Sensitivity tuning through diverse structural motifs, Chem. Eng. J., 390, 124587 (2020) https://www.sciencedirect.com/science/article/pii/S1385894720305787

4853 Hossein Farrokhpour, Maryam Ghandehari, Adenine dimer on the pure and bimetallic nanosurfaces of Au and Ag metals: Hydrogen bonding on metal nanosurfaces, Comput. Mater. Sci., 175, 109609 (2020) https://www.sciencedirect.com/science/article/pii/S0927025620301002

4854 Lei Ni, Hang Yao, Xinyu Yao, et al., Thermal hazard analysis and initial decomposition mechanism of 5-(4-pyridyl)tetrazolate-methylene tetrazole, Fuel, 269, 117434 (2020) https://www.sciencedirect.com/science/article/pii/S0016236120304294

4855 Elena O. Levina, Maria G. Khrenova, Andrey A. Astakhov, Vladimir G. Tsirelson, Revealing electronic features governing hydrolysis of cephalosporins in the active site of the L1 metallo-β-lactamase, RSC Adv., 10, 8664 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/c9ra10649a

4856 Juan José Gamboa-Carballo, Anthuan Ferino-Pérez, Vijay Kumar Rana, et al., Theoretical Evaluation of the Molecular Inclusion Process between Chlordecone and Cyclodextrins: New Method for Mitigating the Basis Set Superposition Error in the Case of Implicit Solvation Model, J. Chem. Inf. Model. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jcim.9b01064

4857 Lingling Lv, Kun Yuan, Changdai Si, et al., Mechanism study of TADF and phosphorescence in dinuclear copper (I) molecular crystal using QM/MM combined with an optimally tuned range-separated hybrid functional, Org. Elect. (2020) https://www.sciencedirect.com/science/article/pii/S1566119920300537

4858 Hui Fu, Xinyu Wang, Haina Sang, et al., The study of bicyclic amidine-based ionic liquids as promising carbon dioxide capture agents, J. Mol. Liq., 304, 112805 (2020) https://www.sciencedirect.com/science/article/abs/pii/S0167732219370564

4859 W. Nirmala, A. Patrick Prabhu, A. Lakshmi, et al., GROWTH CHARACTERIZATION AND QUANTUM CHEMICAL CALCULATIONS OF L–ARGININE SINGLE CRYSTALS, J. Inform. Comput. Sci., 10, 758 (2020) http://www.joics.org/gallery/ics-2513.pdf

4860 Raghavendra Venkatraman, Shyam Vinod Kumar Panneer, Elumalai Varathan, Venkatesan Subramanian, Aromaticity-Photovoltaic Property Relationship (APPR) of Triphenylamine Based D-π-A Dyes: Leads from DFT Calculations, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b10245

4861 Shenyang Su, Hua Fang, Theoretical investigation on the ESIPT mechanism and fluorescent sensing mechanism of 2-(2′-hydroxyphenyl) thiazole-4-carboxaldeyde in methanol, Spectrochim. Acta A, 233, 118214 (2020) https://www.sciencedirect.com/science/article/pii/S138614252030192X

4862 Yongpan Tian, Wenwen Chen, Zhuo Zhao, et al., Interaction and selectivity of 14-crown-4 derivatives with Li+, Na+, and Mg2+ metal ions, J. Mol. Model., 26, 67 (2020) https://link.springer.com/article/10.1007/s00894-020-4325-8

4863 Qi Wang, Charge Transfer Theoretical Study on Photochromic Materials Thiophene[3,2-b]phosphours Oxide, Thesis for master degree of Liaoning University (2020) http://cdmd.cnki.com.cn/Article/CDMD-10140-1019174215.htm

4864 Ja Min Lee, Sae Won Lee, Young Sik Kim, Highly Charge Transport Thermally Activated Delayed Fluorescence Host Materials Based on Benzimidazole-Acridine Derivatives, J. Nanosci. Nanotechnol., 20, 5070 (2020) https://www.ingentaconnect.com/contentone/asp/jnn/2020/00000020/00000008/art00075

4865 Jin Wang, Boru Gao, Mengmeng Dou, et al., A porous g-C3N4 nanosheets containing nitrogen defects for enhanced photocatalytic removal meropenem: Mechanism, degradation pathway and DFT calculation, Environ. Res., 184, 109339 (2020) https://www.sciencedirect.com/science/article/pii/S0013935120302322

4866 Xuanchu Ge, Xing Dai, Hong Zhou, et al., Stabilization of Open-Shell Single Bonds within Endohedral Metallofullerene, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.9b03089

4867 Rui-Rong Bai, Cai-Rong Zhang, You-Zhi Wu, et al., Fusion thienyl into backbone of electron acceptor in organic photovoltaic heterojunctions: a comparative study of BTPT-4F and BTPTT-4F, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/nj/d0nj00570c

4868 Zeyan Zhuang, Jun Dai, Maoxing Yu, et al., Type I photosensitizers based on phosphindole oxide for photodynamic therapy: apoptosis and autophagy induced by endoplasmic reticulum stress, Chem. Sci. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/sc/d0sc00785d

4869 Jayaraman Jayabharathi, Jagathratchagan Anudeebhana, Venugopal Thanikachalam, Sekar Sivaraj, Efficient fluorescent OLEDS based on assistant acceptor modulated HLCT emissive state for enhancing singlet exciton utilization, RSC Adv., 10, 8866 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra00658k

4870 Pervez Channar, Aamer Saeed, Fayaz Ali Larik, et al., Intramolecular 1,5-Chalcogen Bond on the Conformational Preference of Carbonyl Thiocarbamate Species, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/nj/c9nj06417f

4871 Xiuxiu Wu, Huaxing Yu, MinYuan, H-bond interactions between arsenite and deoxynucleotides at different pH values: A combined computational and experimental study, Chemosphere, 251, 126395 (2020) https://www.sciencedirect.com/science/article/pii/S0045653520305889

4872 Tomas L. Jensen, John F. Moxnes, Erik Unneberg, Dennis Christensen, Models for predicting impact sensitivity of energetic materials based on the trigger linkage hypothesis and Arrhenius kinetics, J. Mol. Model., 26, 65 (2020) https://link.springer.com/article/10.1007/s00894-019-4269-z

4873 Tao Chen, Qin Zhang, Zhi Li, Fangrong Hu, Intermolecular weak interactions of crystalline purine and uric acid investigated by terahertz spectroscopy and theoretical calculation, J. Lumin., 223, 117198 (2020) https://www.sciencedirect.com/science/article/pii/S0022231319320691

4874 Biswajit Sadhu, Michael Dolg, Mukund S. Kulkarni, Periodic trends and complexation chemistry of tetravalent actinide ions with a potential actinide decorporation agent 5‐LIO(Me‐3,2‐HOPO): A relativistic density functional theory exploration, J. Comput. Chem. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.26186

4875 L S Ang, S S M Fauzi, M Umi Hanim, M-Learning: Spatial Atomic Orbital for Stem, International Journal of Academic Research in Business and Social Sciences, 9, 145 (2019) http://hrmars.com/hrmars_papers/M-Learning_Spatial_Atomic_Orbital_for_Stem.pdf

4876 Lluis Llorens, Patricia Llanes, Mauro Fianchini, Miquel A. Pericàs, Assessing the Recyclability of Supramolecularly Assembled Organocatalytic Species: A Theoretical Insight, Israel J. Chem. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/ijch.201900178

4877 Huaxiang Zhu, Bei Zhang, Di Wu, et al., Toward an Understanding of the Formation and Desolvation of Methanol Solvate, and Structure of Methanolysis Product: A Case Study of Nicosulfuron, Crystals (2020) https://www.mdpi.com/2073-4352/10/3/157

4878 Xiaobin Bing, Xianglin Meng, Ao Li, et al., Extraction and mechanism exploration for separating cresols from coal tar by ionic liquid ethanolamine lactate, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732219370540

4879 Ranjini Sarkar, Sweta Kumari, Tarun Kumar Kundu, Density functional theory based studies on the adsorption of rare-earth ions from hydrated nitrate salt solutions on g-C3N4 monolayer surface, J. Mol. Graph. Model. (2020) https://www.sciencedirect.com/science/article/pii/S1093326319310174

4880 Meiqiu Dong, Tianze Hu, Yi Wang, et al., Halogen-Bonded Building Block for 2D Self-Assembly: Triggered by Hydrogen-Bonding Motifs Relative to the Terminal Functions of the Side Chains, Appl. Surf. Sci. (2020) https://www.sciencedirect.com/science/article/pii/S016943322030739X

4881 Xiaoqing Liu, Jiali Yao, Fan Huang, et al., Study on Detection of Penicillin Drugs Based on Terahertz Time-Domain Spectroscopy, Acta Optica Sinica, 40, 0630001 (2020) http://www.opticsjournal.net/Articles/abstract?aid=OJ205fd1c357ce97ba

4882 Zerui Li, Jiankai Shan, Lingpeng Yan, et al., The Role of Hydrogen-Bond Between Piperazine and Fullerene Molecules in Stabilizing Polymer:Fullerene Solar Cell Performance, ACS Appl. Mater. Interfaces (2020) https://pubs.acs.org/doi/abs/10.1021/acsami.9b23366

4883 Wen-Xiong Zhang, Nan Li, Botao Wu, et al., Trishomoaromatic (B3N3Ph6)‐Dianion: Characterization and Two‐Electron Reduction, Angew. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.201916651

4884 Shuangfei Zhu, Qiang Gan, Nianshou Cheng, Changgen Feng, Exploring the effects of solvents on an organic explosive: Insights from the electron structure, electrostatic potential, and conformational transformations of 2,4,6,8,10,12‐hexanitro‐2,4,6,8,10,12‐hexaazaisowurtzitane, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.26202

4885 Dongdong Qi, Jianzhuang Jiang, An Overall Comprehension of Anti‐Aromatic Porphyrinoids Using 3D‐Graphical Chemical Shielding Description, Adv. Theory Simul. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/adts.202000007

4886 MÁRCIA MACHADO MARINHO, EFEITO TRIPANOCIDA DE SUBSTÂNCIAS PRESENTES NO CAJUEIRO (Anacardium occidentale): UMA ABORDAGEM EXPERIMENTAL E TEÓRICA, PhD thesis of UNIVERSIDADE FEDERAL DO CEARÁ (2020) http://repositorio.ufc.br/bitstream/riufc/50512/1/2020_tese_mmmarinho.pdf

4887 Bingqing Sun, Lei Liu, Wei Liu, ESIPT triggered TICT of an Al3+ fluorescence sensor and its sensing mechanism, J. Lumin., 223, 117203 (2020) https://www.sciencedirect.com/science/article/pii/S0022231320303781

4888 Sudhir M.Hirematha, Seema S.Khemalapure, Chidanandayya S.Hiremath, et al., Quantum chemical computational and spectroscopic (IR, Raman, NMR, and UV) studies on the 5-(5-methoxy-benzofuran-3-ylmethyl)-3H-[1, 3, 4] oxadiazole-2-thione, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020303665

4889 Sanja J.Armaković, Stevan Armaković, Filip Šibul, et al., Kinetics, mechanism and toxicity of intermediates of solar light induced photocatalytic degradation of pindolol: Experimental and computational modeling approach, J. Harzard. Mater. (2020) https://www.sciencedirect.com/science/article/pii/S0304389420304799

4890 Feng-Yan Hao, Yi-Zhong Shi, Kai Wang, et al., Chiral thermally activated delayed fluorescence emitters with dual conformations based on a pair of enantiomeric donors containing asymmetric carbons, Dyes Pigments, 178, 108336 (2020) https://www.sciencedirect.com/science/article/pii/S0143720820303776

4891 Bo Wu, Jingmeng Huang, Zeman Lv, et al., Experimental and DFT study of the effect of mercaptosuccinic acid on cyanide-free immersion gold deposition, RSC Adv., 10, 9768 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra00925c

4892 Yuanchao Li, Xin Li, Yanling Xu, A rational design of excellent light-absorbing dyes with different N-substituents at the phenothiazine for high efficiency solar cells, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/pii/S1386142520302195

4893 Muhammad Yar, Khurshid Ayub, Expanding the horizons of covalent organic frameworks to electrochemical sensors; A case study of CTF-FUM, Micropor. Mesopor. Mat. (2020) https://www.sciencedirect.com/science/article/pii/S1387181120301499

4894 Chenggang Li, Zi Gang Shen, Jie Zhang, et al., Analysis of the structures, stabilities and electronic properties of MB16- (M=V, Cr, Mn, Fe, Co, Ni) clusters and assembly, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/nj/c9nj06335h

4895 Cleber P. A. Anconi, Relative Position and Relative Rotation in Supramolecular Systems through the Analysis of the Principal Axes of Inertia: Ferrocene/Cucurbit[7]uril and Ferrocenyl Azide/β-Cyclodextrin Case Studies, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.9b03914

4896 MdSerajul Haque Faizi, Francisco A. P.Osório, Clodoaldo Valverde, Synthesis, crystal structure, spectroscopic and nonlinear optical properties of organic salt: A combined experimental and theoretical study, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020303641

4897 C. Sivakumar, V.Balachandran, B.Narayana, Molecular spectroscopic assembly of 3-(4-chlorophenyl)-5-[4-(propane-2-yl) phenyl] 4, 5-dihydro-1H –pyrazole-1-carbothioamide, antimicrobial potential and molecular docking analysis, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020303306

4898 Guangwei Li, Jingnan Wu, Jin Fang, et al., A non‐fullerene acceptor with chlorinated thienyl conjugated side chains for high‐performance polymer solar cells via toluene processing, Chin. J. Chem. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/cjoc.201900495

4899 Simin Samavat, Reza Ghiasi, Bita Mohtat, Hammett and Brown correlations in the structure and electronic properties of H2Si=SiHAr (Ar = p‐C6H4X; X = NH2, OH, Me, H, F, Cl, CHO, COOH, CN, NO2) molecules, J. Chin. Chem. Soc. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/jccs.202000037

4900 Zeyu Liu, Tian Lu, Optical Properties of Novel Conjugated Nanohoops: Revealing the Effects of Topology and Size, J. Phys. Chem. C (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b11170

4901 Zhaodi Liu, Zhouhua Yang, Sizhe Chen, et al., A smart reaction-based fluorescence probe for ratio detection of hydrazine and its application in living cells, Microchem. J. (2020) https://www.sciencedirect.com/science/article/pii/S0026265X2030535X

4902 Keisuke Fukaya, Akiko Saito, Noriyuki Nakajima, Daisuke Urabe, Computational analysis of the selective formation of the C4α-C8' bond in the intermolecular coupling of catechin derivatives, J. Org. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.joc.0c00261

4903 Tao Zhou, Li Ma, Hongshan Chen, Electronic structure and stability of Al6CMn (M=Li, Na, K; n=2, 4, 6) clusters, Comput. Theor. Chem. (2020) https://www.sciencedirect.com/science/article/pii/S2210271X20300803

4904 Hira Tahir, Naveen Kosar, Khurshid Ayub, Tariq Mahmood, Outstanding NLO response of thermodynamically stable single and multiple alkaline earth metals doped C20 fullerene, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732219361835

4905 Christian A. Celaya, Fernando Buendia Zamudio, Alan Joel Miralrio Pineda, et al., Structures, stabilities and aromatic properties of endohedrally transition metal doped boron clusters M@B22, M = Sc and Ti: A theoretical study, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp00307g

4906 Zishang Jia, Xinyu Zhang, Hui Li, Xueye Wang, Theoretical design and rotational conformation analysis of molecular bevel gear with triptycene as rotator, Theor. Chem. Acc., 139, 62 (2020) https://link.springer.com/article/10.1007/s00214-020-2576-1

4907 Zhipeng Li, Yanrong Jiang, Qinqin Yuan, et al., Photoelectron spectroscopy and computational investigations of the electronic structures and noncovalent interactions of cyclodextrin-closo-dodecaborate anion complexes Χ-CD·B12X122− (Χ = α, β, γ; X = H, F), Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp00700e

4908 Nahid Hesabi, Ali Ebrahimi, The electrochemical properties and PIM1 kinase enzyme inhibition of some 2-(hydroxy phenyl amino) naphthalene-1,4-dione derivatives, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732219362373

4909 Tianren Zhang, Fangyi Chen, Chunxue Zhang, et al., Multistimuli-Responsive Fluorescent Organogelator Based on Triphenylamine-Substituted Acylhydrazone Derivative, ACS Omega (2020) https://pubs.acs.org/doi/full/10.1021/acsomega.9b03534

4910 Dong-Xia Zhao, Jian Zhao, Xiao-Nan Liu, et al., Investigation of the hydrogen, halogen and pnicogen dimers by means of molecular face calculated by ab initio method, Theor. Chem. Acc., 139, 61 (2020) https://link.springer.com/article/10.1007/s00214-020-2568-1

4911 Shiyuan Zhou, Jinyuan Hu, Sangui Liu, et al., Biomimetic Micro Cell Cathode for High Performance Lithium-Sulfur Batteries, Nano Energ (2020) https://www.sciencedirect.com/science/article/pii/S2211285520302378

4912 Shuchang Luo, Dan Nie, Zuo Li, et al., Effects of carboxylic acid auxiliary ligands on the magnetic properties of azido-Cu(II) complexes: a density functional theory study, Polyhedron (2020) https://www.sciencedirect.com/science/article/pii/S0277538720301637

4913 Mumtaz A. Quraishi, Dheeraj Singh Chauhan, Viswanathan S. Saji, Heterocyclic Organic Corrosion Inhibitors: Principles and Applications (2020) https://books.google.com/books?hl=zh-CN&lr=&id=nlXVDwAAQBAJ&oi=fnd&pg=PP1&ots=k2Hy_93h8c&sig=7x1dwZ-DUt6AJFiJc8eex4Ybyik#v=onepage&q&f=false

4914 Tabish Jadoon, Tariq Mahmood, Khurshid Ayub, Silver-graphene quantum dots based electrochemical sensor for trinitrotoluene and p-nitrophenol, J. Mol. Liq. (2020) https://www.sciencedirect.com/science/article/pii/S0167732220301227

4915 Binbin Nian, Guangfu Liao, Ying Song, et al., Ionic hydrogen-bonding interaction controlled electrophilicity and nucleophilicity: Mechanistic insights into the synergistic catalytic effect of lipase and natural deep eutectic solvents in amidation reaction, J. Catal., 384, 159 (2020) https://www.sciencedirect.com/science/article/pii/S0021951720300476

4916 Debo Hao, Le Yang, Bo Li, Qinghua Hou, et al., Discovery of a Superatom inside the Fullerene Cage, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c01228

4917 Krishna Murthy Potla, Nuthalapati Poojith, Francisco A.P. Osório, et al., An analysis of spectroscopic, computational and biological activity studies of L-shaped sulfamoylbenzoic acid derivatives: A third order nonlinear optical material, J. Mol. Struct., 1210, 128070 (2020) https://www.sciencedirect.com/science/article/pii/S0022286020303951

4918 Rui Xu, Zhubin Hu, Xueli Wang, et al., Intramolecular Charge Transfer in 5-Halogen Cytidines Revealed by Femtosecond Time-resolved Spectroscopy, J. Phys. Chem. B (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.0c00455

4919 Amul Balakrishnan, Muthu Sambanthan, Raja Murugesan, Sevvanthi Sundaram, Molecular structure, spectroscopic (FT-IR, FT-Raman, NMR, UV-VIS), chemical reactivity and biological examinations of ketorolac, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020303653

4920 Pingli Lv, Aili Feng, Rongxiu Zhu, et al., Deciphering the role of acid additives in chiral diamine-catalyzed asymmetric aldol reactions of cyclohexanones with aldehydes, Mol. Catal., 486, 110881 (2020) https://www.sciencedirect.com/science/article/pii/S2468823120301334

4921 Yuchun Li, Xiaoting Wang, Hui Wang, et al., The differences and cooperativity between Ge (Sn)…O tetrel bonds and X (X = F, Cl, Br, and I) …O halogen bonds, Chem. Phys., 534, 110748 (2020) https://www.sciencedirect.com/science/article/pii/S0301010419315149

4922 Yuting Chu, Muhammad Asim Khan, Mingzhu Xia, et al., Synthesis and micro-mechanistic studies of histidine modified montmorillonite for lead (II) and copper (II) adsorption from wastewater, Chem. Eng. Res. Des. (2020) https://www.sciencedirect.com/science/article/pii/S0263876220300812

4923 Saba Hadidi, Farshad Shiri, Mohammadsaleh Norouzibazaz, An investigation of pregabalin lactamization process and effect of various pH on reaction: A computational insight, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S0022286020303732

4924 Jiasen Zhu, Hao Yang, Weihong Zhang, et al., In situ Raman Evidence of Intermediates Adsorption Engineering by High-Index Facets Control during Hydrogen Evolution Reaction, Inorg. Chem. Front., (2020) https://pubs.rsc.org/en/content/articlehtml/2020/qi/d0qi00124d

4925 Jiafeng Zou, Dandan Bao, Rui Ma, et al., A Green and Sustainable Self-assembly Nanocomposite from Gentamicin Sulfate/Lignosulfonate with Efficient Antibacterial and Wound Healing Activity, ACS Sustainable Chem. Eng. (2020) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.0c00611

4926 Cai-Xin Xu, Shuai Jiang, Yi-Rong Liu, et al., Formation of atmospheric molecular clusters of methanesulfonic acid–Diethylamine complex and its atmospheric significance, Atoms. Environ., 226, 117404 (2020) https://www.sciencedirect.com/science/article/pii/S1352231020301436

4927 Sai Shi, Junwei Li, Fude Sun, et al., Molecular Mechanisms and Structural Basis of Retigabine Analogues in Regulating KCNQ2 Channel, J. Membrane. Biol. (2020) https://link.springer.com/article/10.1007/s00232-020-00113-6

4928 Ziwen Du, Chuyi Huang, Jiaqi Meng, et al., Sorption of aromatic organophosphate flame retardants on thermally and hydrothermally produced biochars, Front. Environ. Sci. Eng., 14, 43 (2020) https://link.springer.com/article/10.1007/s11783-020-1220-6

4929 Ka Lu, Yang Dai, Chaoxian Yan, et al., Monoalkylation of Aniline with Trichloroacetimidate Catalyzed by (±)-Camphorsulfonic acid through the SN1 reaction via dual hydrogen-bonding activation modes, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/nj/d0nj00239a

4930 Mouna Ben Hadj Ayed, HoucineGhalla, Solvation of lithium ion in helium clusters: Structural properties and relative stabilities, J. Mol. Graph. Model. (2020) https://www.sciencedirect.com/science/article/pii/S1093326319309921

4931 Dániel Buzsáki, Zsolt Kelemen, Laszlo Nyulaszi, Stretching the P–C Bond. Variations on Carbenes and Phosphanes, J. Phys. Chem. A (2020) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c00641

4932 Bin Li, Di Wang, Tianyong Zhang, et al., High selective hydroxylation of phenol catalyzed by PNP ligand‐containing [FeFe]‐hydrogenase model complexes, J. Chem. Technol. Biotechnol. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/jctb.6404

4933 An Ning, Haijie Zhang, Xiuhui Zhang, et al., A molecular-scale study on the role of methanesulfinic acid in marine new particle formation, Atmos. Environ. (2020) https://www.sciencedirect.com/science/article/pii/S1352231020301175

4934 Wenhua Qiao, Huaming Yu, Xiangtao Chen, et al., Physical mechanism of special type photoinduced charge transfer in one-photon and two-photon absorption of Mobius rings, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/pii/S1386142520302420

4935 Jianhui Han, Bifa Cao, Xin Zhang, et al., Size dependent hydrogen-bonded methanol wires regulating the fluorescence On-Off of 1-H-pyrrolo[3,2-h]quinoline·(MeOH)n=1,2 complexes with ESMPT, J. Mol. Liq., 306, 112894 (2020) https://www.sciencedirect.com/science/article/pii/S0167732220311259

4936 Alexis Otero-Calvis, Beatriz Ramírez-Serrano, Alfredo Coello-Velázquez, Selectivity in the flotation of copper with xanthate over other ions present in wastewater: An experimental and computational study, J. Mol. Graph. Model., 98, 107587 (2020) https://www.sciencedirect.com/science/article/pii/S1093326319307880

4937 Yunsheng Xue, Yunping Liu, Guirong Wang, et al., TDDFT study on the photophysical properties of coumarinyl chalcones and sensing mechanism of a derived fluorescent probe for hydrogen sulfide, Spectrochim. Acta A (2020) https://www.sciencedirect.com/science/article/pii/S1386142520302419

4938 Wen-Li Xie, Zhen-Dong Sun, Hydrogen generation from water splitting by catalysts of platinum-based clusters Pt3X (X=Al, Si, Cu) and CO oxidation by their by-products, Chin. J. Chem. Phys., 33, 58 (2020) https://cps.scitation.org/doi/abs/10.1063/1674-0068/cjcp1910190

4939 Ying Wang, Xiaomei He, Chunshi Li, et al., Carvedilol serves as a novel CYP1B1 inhibitor, a systematic drug repurposing approach through structure-based virtual screening and experimental verification, Eur. J. Med. Chem. (2020) https://www.sciencedirect.com/science/article/pii/S0223523420302026

4940 Lei Xu, Ning Pu, Gaoyang Ye, et al., Unraveling the Complexation Mechanism of Actinide(III) and Lanthanide(III) by a New Tetradentate Phenanthroline-Derived Phosphonate Ligand, Inorg. Chem. Front. (2020) https://pubs.rsc.org/en/content/articlelanding/2020/qi/d0qi00200c

4941 Raza Ullah Khan, Weihua Zhu, Computational insight into polynitromethyl- and polydifluoroaminomethyl-substituted energetic derivatives of 2,3-dihydro pyrazino [2,3-e] [1, 2, 3, 4] tetrazine, J. Mol. Model., 26, 78 (2020) https://link.springer.com/article/10.1007/s00894-020-4346-3

4942 Zeinab Abdeveiszadeh, Siamak Noorizadeh, Theoretical investigation on the structure and stability of some neutral noble gas compounds containing Xe‐Xe bond, Int. J. Quantum Chem. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.26185

4943 Chao Xu, Wenhao Yu, Kexin Zheng, et al., Novel composite oxygen‐containing resins with effective adsorption towards anilines: physical & chemical adsorption, J. Chem. Technol. Biotechnol. (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/jctb.6405

4944 Zhengwen Li, Mohamed Moalin, Ming Zhang, et al., Delocalization of the Unpaired Electron in the Quercetin Radical: Comparison of Experimental ESR Data with DFT Calculations, Int. J. Mol. Sci., 21, 2033 (2020) https://www.mdpi.com/1422-0067/21/6/2033

4945 Qing Guo, Ruijie Ma, Jun Hu, et al., Over 15% Efficiency Polymer Solar Cells Enabled by Conformation Tuning of Newly Designed Asymmetric Small‐Molecule Acceptors, Adv. Funct. Mater. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/adfm.202000383

4946 Lin Fu, Ziyu Wang, Yufeng Liu, et al., Observation of Triplet nπ* State in Ultrafast Intersystem Crossing of 6-Azathymine, J. Photochem. Photobiol. A (2020) https://www.sciencedirect.com/science/article/pii/S1010603020302902

4947 S. A. Adonin, A. S. Novikov, V. P. Fedin, Crystal Structure of the Heteroligand Complex [(2-Br-5-MePy)2CoCl2] · (2-Br-5-MePy): Formation of Supramolecular Associates due to the Halogen Bond, Russ. J. Coord. Chem., 46, 37 (2020) https://link.springer.com/article/10.1134/S1070328420010017

4948 Abdelaziz Bouhadiba, Seyfeddine Rahali, Youghourta Belhocine, Structural and energetic investigation on the host/guest inclusion process of benzyl isothiocyanate into β-cyclodextrin using dispersion-corrected DFT calculations, Carbohyd. Res., 491, 107980 (2020) https://www.sciencedirect.com/science/article/pii/S0008621519307190

4949 Yang Wang, Shuangshuang Tian, Xiaoxing Zhang, et al., Theoretical calculation of total electron-impact ionization cross section of C6F12O, AIP Adv., 10, 035217 (2020) https://aip.scitation.org/doi/full/10.1063/1.5133830

4950 Ying-Jin Wang, Li Xu, Li-Hong Qiao, et al., Ultra-high capacity hydrogen storage of B6Be2 and B8Be2 clusters, Int. J. Hydrogen Energ. (2020) https://www.sciencedirect.com/science/article/pii/S0360319920308600

4951 S. A. Adonin, A. S. Novikov, V. P. Fedin, Heteroleptic Binuclear Iodoacetate Copper(II) Complexes with 3-Bromopyridine and 4-Ethylpyridine: Crystal Structures and Peculiarities of Contacts Halogen···Halogen, Russ. J. Coord. Chem., 46, 119 (2020) https://link.springer.com/article/10.1134/S1070328420020013

4952 Ciliang Xie, Wenkai Chen, Zhifang Chai, Dongqi Wang, The oxo exchange reaction mechanism of americyl(VI): a density functional theory study, J. Radioanal. Nuc. Chem. (2020) https://link.springer.com/article/10.1007/s10967-020-07097-6

4953 Daniel Garcez Santos Quattrociocchi, Nathália da Silva Inocêncio, Antonio Rafael de Oliveira, Lilian Weitzel Coelho Paes, Theoretical study of the relationship of border orbitals with compound inhibition efficiency model of derivatives from 2-Aminopirazine, Brazilian Journal of Development, 6, 13544 (2020) http://brjd.com.br/index.php/BRJD/article/view/7823

4954 Yiying Yang, Yanhong Liu, Rongxiu Zhu, Dongju Zhang, Theoretical Insight into Palladium(II)–Counterion–Ligand Cooperative Regiodivergent Syntheses of Indolo[3,2-c]coumarins and Benzofuro[3,2-c]quinolinones from Diphenylethyne Derivatives, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c00004

4955 Shu-Jian Zheng, Jie Zheng, Cai-Feng Xiong, et al., Hydrogen–Deuterium Scrambling Based on Chemical Isotope Labeling Coupled with LC–MS: Application to Amine Metabolite Identification in Untargeted Metabolomics, Anal. Chem., 92, 2043 (2020) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.9b04512

4956 Shenyang Su, Hua Fang, Modulating ESIPT behavior and fluorescent sensing mechanism of 2-(2′-hydroxyphenol)thiazole-4-carbonxaldeyde derivatives: A theoretical study, Chem. Phys. Lett., 747, 137342 (2020) https://www.sciencedirect.com/science/article/pii/S0009261420302578

4957 Xiang-Hui Li, Xiao-Ling Zhang, Qiao-Hong Chen, et al., Coinage metalides: a new type of excess electron compounds with high stability and large nonlinear optical responses, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/c9cp06894e

4958 Xiang-Hui Li, Li Zhang, Xiao-Ling Zhang, et al., Designing a new class of excess electron compounds with unique electronic structures and extremely large nonlinear optical responses, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/nj/d0nj00896f

4959 He Li, Donglin Li, Bowen Qin, et al., Turn-on fluorescence in a stable Cd(II) metal-organic framework for highly sensitive detection of Cr3+ in water, Dyes Pigments (2020) https://www.sciencedirect.com/science/article/pii/S0143720819327937

4960 Yumiao Ma, Yishan Li, The “Decisive” Role for Secondary Coordination Sphere Nucleophiles on Hydrogen Atom Transfer (HAT) Reactions: Does It Exist and What Is Its Origin? ChemRxiv (2020) https://chemrxiv.org/articles/The_Decisive_Role_for_Secondary_Coordination_Sphere_Nucleophiles_on_Hydrogen_Atom_Transfer_HAT_Reactions_Does_It_Exist_and_What_Is_Its_Origin_/11994582

4961 Matias Orlando Miranda, Darío Jorge Roberto Duarte, Ibon Alkorta, Anion‐anion complexes established between aspartate´s dimers, ChemPhysChem (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.201901200

4962 Hong-Bin Zhang, Xiao-Fang Zhang, Lan-Qin Chai, et al., Zinc(II) and Cadmium(II) complexes containing imidazole ring: structural, spectroscopic, antibacterial, DFT calculations and Hirshfeld surface analysis, Inorg. Chim. Acta (2020) https://www.sciencedirect.com/science/article/pii/S0020169320300979

4963 Shuang Ni, Feng-Yang Bai, Xiumei Pan, Atmospheric chemistry of thiourea: the nucleation with urea and the roles in NO2 hydrolysis, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/c9cp04300d

4964 Slawomir Janusz Grabowski, Mohammad Aarabi, Samira Gholami, S‐H…O and O‐H…O hydrogen bonds – comparison of dimers of thiocarboxylic and carboxylic acids, ChemPhysChem (2020) https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202000131

4965 Q.H.Zhang, B.S.Hou, G.A.Zhang, Inhibitive and adsorption behavior of thiadiazole derivatives on carbon steel corrosion in CO2-saturated oilfield produced water: Effect of substituent group on efficiency, J. Colloid Interf. Sci. (2020) https://www.sciencedirect.com/science/article/pii/S002197972030357X

4966 Rui Wei, Xiuting Chen, Yu Gong, Sulfur Dioxide Complexes of Main-Group Elements: from SO20 to SO2– and SO22– upon Coordination to Aluminum and Silicon Difluorides, Inorg. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.9b03780

4967 Surjit Bhai, Bishwajit Ganguly, Probing the Interaction of Nucleobases and Fluorophore‐Tagged Nucleobases with Graphene Surface: Adsorption and Fluorescence Studies, ChemistrySelect (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/slct.201904442

4968 Limei Wen, Guoliang Li, Yaoming Xie, et al., Perfluoroolefin Complexes Versus Perfluorometallacycles and Perfluorocarbene Complexes in Cyclopentadienylcobalt Chemistry, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/c9cp06685c

4969 Jayaraman Jayabharathi, Sekar Panimozhi, Venugopal Thanikachalam, A novel hot exciton blue fluorophores and white organic light-emitting diodes with simplified configuration, Sci. Rep., 10, 5114 (2020) https://www.nature.com/articles/s41598-020-62029-4

4970 Donatus B. Eni, Divine M. Yufanyi, Jean H. Nono, et al., Synthesis, characterization and thermal properties of 1,10-phenanthroline mixed-ligand complexes of cobalt(II) and copper(II): metal-mediated transformations of the dicyanamide ion, Chem. Pap. (2020) https://link.springer.com/article/10.1007/s11696-020-01109-1

4971 Alexei S. Ostras’, Daniil M. Ivanov, Alexander S. Novikov, Peter M. Tolstoy, Phosphine Oxides as Spectroscopic Halogen Bond Descriptors: IR and NMR Correlations with Interatomic Distances and Complexation Energy, Molecules, 25, 1406 (2020) https://www.mdpi.com/1420-3049/25/6/1406

4972 Yang Li, Lulu Ning, Fang Yuan, et al., Activatable Formation of Emissive Excimers for Highly Selective Detection of Beta-Galactosidase, Anal. Chem. (2020) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.9b04806

4973 Xinghua Wang, Yang Wang, Jinshuai Song, Donghui Wei, Insights into N-heterocyclic carbene and Lewis acid cooperatively catalyzed oxidative [3+3] annulation reactions of α, β-unsaturated aldehyde with 1,3-dicarbonyl compounds, Org. Chem. Front. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/qo/d0qo00091d

4974 Aslı Eşme, Spectroscopic, Hirshfeld Surface Analysis, and Molecular Docking Studies on Potent Anti‐Inflammatory and Analgesic Activity Methyl 3‐methyl‐2‐((pyridin‐2‐ylcarbonyl)amino)Benzoate, ChemistrySelect (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/slct.201903936

4975 Hao Zhang, Xiaoyang Du, Yunhan Tang, et al., Introducing Trifluoromethyl to Strengthen Hydrogen Bond for High Efficiency Organic Solar Cells, Front. Chem. (2020) https://www.frontiersin.org/articles/10.3389/fchem.2020.00190/full

4976 Xiaoying Zhao, Feixiang Jia, Yue Liang, et al., Theoretical and spectroscopic investigation on ultrafast nonadiabatic photoprotective mechanism of novel ultraviolet protective compounds inspired by natural sunscreens, J. Lumin., 223, 117228 (2020) https://www.sciencedirect.com/science/article/pii/S0022231320301125

4977 Sasha Gazzari, Diego Cortés-Arriagada, Uptake of formaldehyde onto doped phosphorene nanosheets: A cluster DFT study of single and Co-adsorption states, J. Alloy. Compd. (2020) https://www.sciencedirect.com/science/article/pii/S0925838820312482

4978 Amal Al Sabahi, Saleh N. Al Busafi, FakhrEldin O.Suliman, Salma M.Al Kindy, Photophysical and theoretical studies on the solvatochromic effects and dipole moments evaluation of substituted 1-phenyl-3-naphthyl-5- (4-ethyl benzoate)-2-pyrazoline, J. Mol. Struct. (2020) https://www.sciencedirect.com/science/article/pii/S016773221933452X

4979 Dexin Sun, Yulong Zhao, Yanjing Cao, et al., Investigation on the interaction mechanism of the solvent extraction for mercaptan removal from LPG, Energy Fuels (2020) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.0c00537

4980 Nico Spiller, Vijay Gopal Chilkuri, Serena DeBeer, Frank Neese, Sulfur vs. Selenium as Bridging Ligand in Di‐Iron Complexes: A Theoretical Analysis, Eur. J. Inorg. Chem. (2020) https://onlinelibrary.wiley.com/doi/full/10.1002/ejic.202000033

4981 Mohammad Kia Kiani, Ashraf Sadat Ghasemi, Fatemeh Ravari, Theoretical study on carbonaceous materials as high efficient carriers for crizotinib drug in liquid water by density functional theory approach, Struct. Chem. (2020) https://link.springer.com/article/10.1007/s11224-020-01522-y

4982 Yezi Yanga, Chuang Yao, Lei Li, et al., Functionalizing triptycene to create 3D high-performance non-fullerene acceptors, RSC Adv., 10, 12004 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra00921k

4983 Ramesh Kheirabadi, Mohammad Izadyar, Computational modeling of the kinetics and mechanism of the new generation of glutathione peroxidase nanomimic: selenosubtilisin and tellurosubtilisin, J. Iranian Chem. Soc. (2020) https://link.springer.com/article/10.1007/s13738-020-01919-w

4984 Natalia S. Soldatova, Vitalii V. Suslonov, Troyana Yu. Kissler, Halogen Bonding Provides Heterooctameric Supramolecular Aggregation of Diaryliodonium Thiocyanate, Crystals, 10, 230 (2020) https://www.mdpi.com/2073-4352/10/3/230

4985 Yujin Zhang, Ni Luan, Kan Li, Sensing Performance Investigations on Two-Photon Fluorescent Probes for Detecting β-Amyloid in Alzheimer’s Disease, Sensors, 20, 1760 (2020) https://www.mdpi.com/1424-8220/20/6/1760

4986 Diego Cortés-Arriagadaa, Daniela E. Ortega, Removal of arsenic from water using iron-doped phosphorene nanoadsorbents: A theoretical DFT study with solvent effects, J. Mol. Struct., 307, 112958 (2020) https://www.sciencedirect.com/science/article/pii/S0167732220304128

4987 Saied M. Solimana, Sobhy E. Elsilkb, Ayman El-Faham, Synthesis, structure and biological activity of zinc(II) pincer complexes with 2,4-bis(3,5-dimethyl-1H-pyrazol-1-yl)-6-methoxy-1,3,5-triazine, Inorg. Chim. Acta, 508, 119627 (2020) https://www.sciencedirect.com/science/article/pii/S0020169320303042

4988 Huan Huo, Junlin Zhang, Jun Dong, et al., A promising insensitive energetic material based on a fluorodinitromethyl explosophore group and 1,2,3,4-tetrahydro-1,3,5-triazine: synthesis, crystal structure and performance, RSC Adv., 10, 11816 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/d0ra00474j

4989 Beibei Zhang, Suyu Yang, Xiaofan Zheng, et al., Computational Study of Photocatalytic CO2 Reduction by a Ni(II) Complex Bearing an S2N2-Type Ligand, Organometallics (2020) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.9b00801

4990 Luis Vasquez, Partial Hessian vibrational analysis: vapour pressure isotope effects and their relation with non-covalent interactions, Arxiv (2020) https://arxiv.org/pdf/2003.09509.pdf

4991 Hamza El Hadki, ZouhairLakbaibi, Mohammed Salah, et al., The formation of interstellar organic molecules: H2C3O A DFT and ELF theoretical study, Mediterr. J. Chem., 9, 175 (2019) https://pdfs.semanticscholar.org/b516/9191e30ee1c661a8284612abffe5aa72d6d6.pdf

4992 Fengxiang Zhou, Yuan Liu, Zhaoxu Wang, et al., Probing Au···O and Au···P regium bonding interaction in AuX (X = F, Cl, Br)···RPHOH (R= CH3, F, CF3, NH2, CN) complexes, Comput. Theor. Chem. (2020) https://www.sciencedirect.com/science/article/pii/S2210271X20301006

4993 Rakesh Parida, G.Naresh Reddy, Edison Osorio, Unique Magnetic Shielding and Bonding in Pnicogen Nortricyclane Zintl Clusters, Chem. Phys. Lett. (2020) https://www.sciencedirect.com/science/article/pii/S0009261420303298

4994 Kun Wang, Chang Xu, Dan Li, Longjiu Cheng, Applying the Jellium model to octacarbonyl metal complexes, Commun. Chem., 3, 39 (2020) https://www.nature.com/articles/s42004-020-0285-2

4995 Zhichun Zhang, Xiuping Yue, Yanqing Duan, Zhu Rao, A study on the mechanism of oxidized quinoline removal from acid solutions based on persulfate–iron systems, RSC Adv., 10, 12504 (2020) https://pubs.rsc.org/en/content/articlehtml/2020/ra/c9ra10556e

4996 Zhengguo Huang, Yajie Guo, Yuqing Li, The bonds and aromaticities of [NgBxOy]+ (Ng = Ar, Kr and Xe; x = 3 ∼ 5, y = 5 ∼ 7), Comput. Theor. Chem. (2020) https://www.sciencedirect.com/science/article/pii/S2210271X20300980

4997 Caixia Dong, Jucai Yang, Jun Lu, Structural and electronic properties of nanosize semiconductor HfSin0/−/2− (n = 6–16) material: a double-hybrid density functional theory investigation, J. Mol. Model., 26, 85 (2020) https://link.springer.com/article/10.1007/s00894-020-04352-1

4998 Jingyi Ling, Feng Sheng, Yi Wang, et al., Formation of brown carbon on Fe-bearing clay from volatile phenol under simulated atmospheric conditions, Atmos. Environ. (2020) https://www.sciencedirect.com/science/article/pii/S1352231020301667

4999 Heying Feng, Haohao Fu, Xueguang Shao, Wensheng Cai, Insights into directional movement in molecular machines from free-energy calculations, Phys. Chem. Chem. Phys. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp00003e

5000 Mahya Khojandi, Ahmad Seif, Ehsan Zahedi, et al., Unravelling the kinetics and molecular mechanism of the degenerate Cope rearrangement of bullvalene, New J. Chem. (2020) https://pubs.rsc.org/en/content/articlehtml/2020/nj/c9nj05965b