1 Yang Yang, Hexacoordinate Bonding and Aromaticity in Silicon Phthalocyanine. J. Phys. Chem. A, 114, 13257 (2010)

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)

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)

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)

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)

6 Xinying Li, Ab initio study of MKr n2+ (M = Cu, Ag, and Au, n = 1-6) clusters, J. Mol. Model., 18, 1003 (2011)

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)

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)

9 Huiying Xu, Wei Wang, Interaction between Mg-porphyrin and Nitrogen, Oxygen Heterocyclic Compounds, Acta Phys. -Chim. Sin., 27, 2565 (2011)

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)

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)

12 Tian Lu, Feiwu Chen, Meaning and Functional Form of Electron Localization Function, Acta Phys. -Chim. Sin., 27, 2786 (2011)

13 Tian Lu, Feiwu Chen, Comparison of Computational Methods for Atomic Charges, Acta Phys. -Chim. Sin., 28, 1 (2012)

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)

15 Tian Lu, Feiwu Chen, Calculation of Molecular Orbital Composition, Acta Chim. Sin., 69, 2393 (2011)

16 Yang Yang, Metal-Ligand Coordination in Subphthalocyanines and Phthalocyanines: DFT, AIM and ELF Analyses, Polyhedron, 33, 310 (2012)

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)

18 Tian Lu, Feiwu Chen, Multiwfn: A multifunctional wavefunction analyzer, J. Comp. Chem., 33, 580 (2012)

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)

20 Cheng Cheng, Li Sheng, Zesheng Li, Is it possible to synthesize organic Ar compound? a theoretical study, Mol. Phys., 110, 298 (2012)

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)

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)

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)

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)

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)

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)

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)

28 Huiying Xu, Wei Wang, Xiangyang Xu, Molecular Recognition of Pyromellitic Imide-azacyclophane to Organic Pollutant, Chinese J. Struct. Chem., 4, 591 (2012)

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)

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)

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)

32 Yuanyuan Qiao, Huizhe Jia, Weak Interaction and ADMET Prediction for Methocarbamol Salts, In: The 28th Chinese Chemical Society Congress (2012)

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)

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)

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)

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)

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)

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)

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)

40 Ahmet Tokatl?, Salih Akyürekli, Aromatic character of fluorinated pyridines, Struct. Chem. (2012),

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),

42 Tian Lu, Feiwu Chen, Quantitative analysis of molecular surface based on improved Marching Tetrahedra algorithm, J. Mol. Graph. Model., 38, 314 (2012),

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)

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)

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)

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)

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)

48 David Vega, Yosslen Aray, Jesús Rodríguez, C library for topological study of the electronic charge density, J. Comp. Chem., 33, 2526 (2012)

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)

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)
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)

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)!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)

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),

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)

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)

57 Yang Yang, Two-Center Two-Electron Covalent Bonds with Deficient Bonding Densities, J. Phys. Chem. A, 116, 10150 (2012)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

71 Andrew Kerridge, A RASSCF study of free base, magnesium and zinc porphyrins: accuracy versus efficiency, Phys. Chem. Chem. Phys. (2013)

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)

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)

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)

75 Ke Zhou, Theoretical studies on the pentaatomic planar tetracoordinate carbon molecules CGa3Si and CGa3Si?, Comp. Theor. Chem. (2013)

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)

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)

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)

79 DaSong Yang, YouLi Zhang, WeiBing Peng, etc., Jatropholane-Type Diterpenes from Euphorbia sikkimensis, J. Nat. Prod. (2013)

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)

81 Igor L. Fedushkin, Olga V. Markina, Anton N. Lukoyanov, et al. Boron Complexes of Redox-Active Diimine Ligand, Dalton Trans. (2013)

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)

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)

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)

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)

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

87 Bojana D. Ostoji?, Slobodan Mi?i?, Dragana S. ?or?evi?, A theoretical study of conformational flexibility, magnetic properties, and polarizabilities of trimethylnaphthalenes
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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)

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)

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)

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)

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)

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)

94 Angeline Vedha Swaminathan, Vijay Solomon Rajadurai, Venuvanalingam Ponnambalam, On the Nature of Hypercoordination in Dihalogenated Perhalocyclohexasilanes, J. Phys. Chem. A (2013)

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)

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)

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)

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)

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)

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)

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)

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)

103 Mikael P. Johansson, Marcel Swart, Intramolecular Halogen–Halogen Bonds?, Phys. Chem. Chem. Phys (2013)

104 Huiying Xu, Wei Wang, Jianwei Zou, Theoretical Study of Pnicogen Bonding Interactions between PH2X and Five-membered Heterocycles, Acta Chim. Sin. (2013)

105 Xiaogang Han, Yi Liao, The application of Gaussian and Multiwfn softwares in structural chemistry teaching, J. Capital. Normal Univ., 33, 23 (2012)

106 Meimei An, Xiaodong Li, Investigation on the reactivity properties of benzotriazole (BTA) in bronze cultural relics protection, J. Mol. Sci, 28, 462 (2012)

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)

108 Guangyao Zhou, Quantum Chemical Study of the Role of the van der Waals Interaction (1), J. Adv. Phys. Chem., 2, 21 (2013)

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)

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)

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)

112 Wenwen Cui, Cheng Wang, Jingling Shao, Xiaolei Zhu, Geometry, stability, and isomerization of BnN2 (n = 1?6) isomers, Int. J. Quantum Chem. (2013)

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)

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)

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)

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)

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)

118 Mohammad Solimannejad and Masumeh Malekani, Substituent Effects on the Cooperativity of Halogen Bonding, J. Phys. Chem. A (2013)

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)

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)

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)

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)

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)

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)

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)

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)

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)

128 Qi Zhang, Hai-Zhu Yu, Yao Fu, Mechanistic Study of Palladium-Catalyzed Chemoselective C(sp3)–H Activation of Carbamoyl Chloride, Organometallics (2013)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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
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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)

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)

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)

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)

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)

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

160 Sergio Manzetti, Tian Lu, Alternant conjugated oligomers with tunable and narrow HOMO-LUMO gap as sustainable nanowires, RSC Adv., 3, 25881 (2013) [url:]

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:]

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:]

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:]

164 S Litters, E Kaifer, M Enders, HJ Himmel, A boron–boron coupling reaction between two ethyl cation analogues, Nature Chemistry (2013) [url:]

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) []

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:]

167 Chuanan Liao, Jianyi Wang, Bin Li, Mechanism of Mo-catalyzed C-S Cleavage of Thiophene, J. Organomet. Chem. (2013) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:!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:]

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:]

183 Cristian Silvestru, Alexandra Pop, Emilio J Juárez-Pérez, Massimiliano Arca and Vito Lippolis, Dalton Trans. (2013) [url:]

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:]

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:]

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:]

187 Guangyao Zhou, Quantum Chemical Study of the Role of the van der Waals Interaction (2), J. Adv. Phys. Chem., 2, 33 (2013) [url:]

188 Guangyao Zhou, Quantum Chemical Study of the Role of the Van Der Waals Interaction (3), J. Adv. Phys. Chem., 2, 47 (2013) [url:]


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:]

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:]

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:]

193 Luo Shuchang, Zheng Pengfei, Wu Qijun, Liu Hong, Multiwfn Applying to the Molecular Orbital Theory Education, Guangdong Chem. Indust.,40, 69 (2013) [url:]

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:]

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:]

196 Bojana D. Ostoji?, Branislav Stankovi?, Dragana S. ?or?evi?, The molecular properties of nitrobenzanthrone isomers and their mutagenic activities, Chemosphere (2013) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

210 Jiguang Du, Xiyuan Sun, Jun Chen, Li Zhang and Gang Jiang, An icosahedral cluster Ta122+ with spherical aromaticity, Dalton Trans. (2014) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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) []

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)[]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

233 Ranjita Das, Pratim Kumar Chattaraj, Guest–host interaction in an aza crown analog, Int. J. Quantum Chem. (2014) [url:]

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:]


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:]

237 Xinying Li, Metalophilic Interaction in Gold Halide: Quantum Chemical Study of AuX (X=F-At), J. Comp. Chem. (2014) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

247 Andrey A. Astakhov, Vladimir G. Tsirelson, Spatial Localization of Electron Pairs in Molecules Using the Fisher Information Density, Chem. Phys. (2014) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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) [!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:]

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:]

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) []

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:]

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:]

261 Tian Lu, Sergio Manzetti, Wavefunction and reactivity study of benzo[a]pyrene diol epoxide and its enantiomeric forms, Struct. Chem. (2014) [url:]

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:]

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:]

264 Shubin Liu, Chunying Rong, Tian Lu, Information Conservation Principle Determines Electrophilicity, Nucleophilicity, and Regioselectivity, J. Phys. Chem. A (2014) [url:]

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:]

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:]

267 Xueli Zhang, Xuedong Gong, Screening Nitrogen-Rich Bases and Oxygen-Rich Acids by Theoretical Calculations for Forming Highly Stable Salts, ChemPhysChem (2014) [url:]

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:]

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:]

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:]

271 Sonam Bhatia, Prasad V. Bharatam, Study of Divalent N(I) character in medicinally important bis(azole)amine derivatives, J. Org. Chem. (2014) [url:]

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:]

273 Tímea R. Kégl, László Kollár, Tamás Kégl, Electronic Structure of Ferrocene-Substituted Cavitands: A QTAIM and NBO Study, J. Quant. Chem. (2014) [url:]

274 Mojtaba Alipour, Exploring the role of steric effect in the stability of clusters: Water hexamer as a test case, Chem. Phys. (2014) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:!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:]

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:]

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:]

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:]

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:!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:]

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:]

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:]

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:]

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:!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:]

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:]

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:]
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:]

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:]

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:]

304 Pratim Chattaraj, Ranjita Das, Gas Storage Potential of ExBox4+ and its Li-decorated derivative, Phys. Chem. Chem. Phys. (2014) [url:]

305 Jian Lv, Yanchao Wang, Li Zhu, Yanming Ma, B38: An All-boron Fullerene Analogue, Nanoscale (2014) [url:]

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:]

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:]

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:]

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:]

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:!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:]

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:!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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

322 Mondal Sukanta, Pratim Chattaraj, Noble Gas Encapsulation: Clathrate Hydrates and their HF Doped Analogues, Phys. Chem. Chem. Phys. (2014) [url:!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:]

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:!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:]

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:]

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:]

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:!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:]

330 Ranjita Das and Pratim Kumar Chattaraj, Host-Guest Interactions in ExBox4+, Arxiv (2014) [url:]

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:]

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:]

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:]

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:]

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:]

337 LI Tao, TANG Yan-lin* LING Zhi-gang, LONG Zheng-wen,, Spectro. Spect. Anal. (2014) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:!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:]

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:]

356 Sudip Pan, Diego Moreno, Gabriel Merino, Pratim K. Chattaraj, Stability of Noble-Gas-Bound SiH3+ Clusters, ChemPhysChem (2014) [url:]

357 Xue-Bing Chen, Zhi-Cheng Liu, Xinrong Lin, Rong Huang, Sheng-Jiao Yan, Jun Lin, ACS Sustainable Chem. Eng. (2014) [url:]

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:]

359 Piotr Matczak, Theoretical investigation of the N → Sn coordination in (Me3SnCN)2, Struct. Chem. (2014) [url:]

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:]

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:]

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:!divAbstract]

363 Pengtang Qi, Yan Zhang, Hongshan Chen, Li-coated B36N24 as potential hydrogen storage material, Comp. Theor. Chem. (2014) [url:]

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:]

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:]

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:]

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:]

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:!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:]

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:]

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:] (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:!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:!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:]

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:]

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:]

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:]

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:]

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:!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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

389 Nan-nan Liu, Si-meng Gao, Yihong ding, Ca-Ca interaction in inverse sandwich Ca-C8H8-Ca, Dalton Trans. (2014) [url:]

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:]

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:]

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:!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:]

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:!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:]

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:]

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:]

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

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:]

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:]

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:!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:]

403 Ran Li, Peipei Liu, Shanshan Shen, et al.
Multiple weak interaction-assisted SERS detection platform for triadimefon, J. Raman Spectrosc. (2014) [url:]

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:!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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:!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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]


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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

447 Rabindranath Lo, Bishwajit Ganguly, Revealing Halogen bonding Interactions with Anomeric Systems: An ab initio Quantum Chemical Studies, J. Mol. Graph. Model. (2014) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

476 Jun Zhang, Michael Dolg, Labile Capping Bonds in Lanthanide(III) Complexes: Shorter and Weaker, J. Phys. Chem. A (2014) [url:]

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:!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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]


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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

507 Rafał Roszak, Szczepan Roszak, s-Block metallabenzene: aromaticity and hydrogen adsorption, J. Mol. Model. (2015) [url:]

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:]

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:]

510 Xinhong Qiu, Keiko Sasaki, Yu Takaki, et al. Mechanism of boron uptake by hydrocalumite calcined at different temperatures, J. Hazard. Mater. (2015) [url:]

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:]

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:]

513 Vincent Tognetti, Christophe Morell and Laurent Joubert, Quantifying electro/nucleophilicity by partitioning the dual descriptor, J. Comp. Chem. (2015) [url:]

514 Olga V. Dorofeeva, Marina A. Suntsova, Enthalpy of formation of CL-20, Comp. Theor. Chem. (2015) [url:]

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:]

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:]

517 Junqing Yang, Xuedong Gong, Guixiang Wang, Structure, energetic performance, and decomposition mechanism of four azidoazoles, Struct. Chem. (2015) [url:]

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:]

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:]

520 Babu Balaji, Babita Balakrishnan, Sravanakumar Perumalla, et al. Mitochondria-Targeting Photocytotoxic Ferrocenyl Conjugates of N-Alkylpyridinium Salts, Eur. J. Inorg. Chem. (2015) [url:]

521 Etem Kose, Mehmet Karabacak, Ahmet Atac, The spectroscopic and quantum chemical studies of 3,4-difluoroaniline, Spectrochim. Acta A (2015) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

530 Dudekula Sharmila, Bijan Mondal, Rongala Ramalakshmi, et al. First-Row Transition-Metal–Diborane and –Borylene Complexes, Chem.-Eur. J. (2015) [url:]

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:]

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:]

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:]

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:]

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:]

537 Ralf Kather, Tomas Svoboda, Maren Wehrhahn, et al. Lewis-Acid Induced Disaggregation of Dimeric Arylantimony Oxides, Chem. Commun. (2015) [url:]

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:]

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:]

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:]

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:]

542 Cheng Zhong, The driving forces for twisted or planar intramolecular charge transfer, Phys. Chem. Chem. Phys. (2015) [url:]

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:]

544 Torsten Bruhn and Christian Brückner, Origin of the Regioselective Reduction of Chlorins, J. Org. Chem. (2015) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

558 Shuang-Bao Li, Yu-Ai Duan, Yun Geng, Hongze Gao, Yongqing Qiu and Zhong-Min Su,
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559 Sarote Boonseng, Gavin Roffe, John Spencer and Hazel Cox, The Nature of the Bonding in Symmetrical Pincer Palladacycles, Dalton Trans. (2015) [url:]

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:]

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:]

562 Hui Cheng, Longjiu Cheng, Secondary Bonding Networks in Small (HgS)n Clusters: a Theoretical Investigation, Comp. Theor. Chem. (2015) [url:]

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:]

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:]

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:]

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:]

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) []

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:]

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:]

570 Ivana Fabijanić, Cvijeta Jakobušić Brala, Viktor Pilepić, The DFT local reactivity descriptors of α-tocopherol, J. Mol. Model. (2015) [url:]

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:]

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:]

573 Dario Jorge Roberto Duarte, Nelida Maria Peruchena, Ibon Alkorta, Double Hole-Lump Interaction Between Halogen Atoms, J. Phys. Chem. A (2015) [url:]

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:]

575 Xuelu Ma, Ming Lei, Shubin Liu, Homolytic or Heterolytic Dihydrogen Splitting with Ditantalum/Dizirconium Dinitrogen Complexes? A Computational Study, Organometallics (2015) [url:]

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:]

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:]

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:]

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:]

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:]

581 Milena Petković, Mihajlo Etinski, Intramolecular OHO bonding in dibenzoylmethane: symmetry and spectral manifestations, RSC adv. (2014) []

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

590 Gregorio García, Mert Atilhan, Santiago Aparicio, Flavonols on graphene: a DFT insight, Theor. Chem. Acc. (2015) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

598 Yangxin Wang, Lijun Wang, Caiping Liu, Ruihu Wang, Benzimidazole-Containing Porous Organic Polymers as Highly Active Heterogeneous Solid-Base Catalysts, ChemCatChem (2015) [url:]

599 Devendra Mani, E. Arunan, The X-C…Y Carbon Bond, Challenges and Advances in Computational Chemistry and Physics, 19, 323-356 (2015) [url:]

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:]

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:]

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:]

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:]

605 Jessica D. Murillo, Melissa Moffet, Joseph J. Biernacki, Scott Northrup, High-temperature molecular dynamics simulation of cellobiose and maltose, AIChE J (2015) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

626 Sadhana Kumbhar, Saibal Jana, Anakuthil Anoop, Mark P. Waller, Cooperativity in Bimetallic Glutathione Complexes, J. Mol. Graph. Model. (2015) [url:]

627 Dongwook Lee, Amorphous Metal-Free Organic Phosphors for Sensor Applications, PhD Dissertation, University of Michigan (2015) [url:]

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:]

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:]

630 Sudip Pan, Subhajit Mandal, Pratim Kumar Chattaraj, Cucurbit[6]uril: A Possible Host for Noble Gas Atoms, J. Phys. Chem. B (2015) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

641 Guangyao Zhou, A Quantum Chemistry Study of Hydrogen Bonds (1), J. Adv. Phys. Chem., 4, 84-101 (2015) [url:]

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:]

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:]

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:]

645 Ashok Ramakrishnan, Sumit S. Chourasiya, Prasad. V. Bharatam,
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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:]

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:]

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:]

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:]

650 Siamak Noorizadeh and Mona Shajirati, Atomic Zero Steric Potential and the Regioselectivity of Reactions, J. Phys. Chem. A (2015) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

660 Aiguo Zhong, Dan Chen, Rongrong Li, Revisiting the beryllium bonding interactions from energetic and wavefunction perspectives, Chem. Phys. Lett. (2015) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

671 Athanassios C. Tsipis, Dimitrios N. Gkarmpounis, The hydrogen storage capacity of coinage metalated benzenes studied by DFT, J. Coord. Chem. (2015) [url:]

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:]

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:]

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:]

675 Farideh Badichi Akher, Ali Ebrahimi, π-stacking effects on the hydrogen bonding capacity of methyl 2-naphthoate, J. Mol. Graph. Model. (2015) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

684 Nurettin Menges, Computational Study on Aromaticity and Resonance Structures of Substituted BODIPY Derivatives, Comp. Theor. Chem. (2015) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

695 Yiqun Feng, Longjiu Cheng, Structural evolution of (Au2S)n (n = 1–8) clusters from first principles global optimization, RSC Adv. (2015) [url:]

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:]

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:]

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:]

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:]

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:]

701 Oriana Brea, Otilia Mó, Manuel Yáñez, et al., Creating σ-Holes through the Formation of Beryllium Bonds, Chem.-Eur. J. (2015) [url:]

702 QIU Xinhong, Keiko SASAKI, Removal mechanism of polymeric borate by calcined layered double hydroxides containing different divalent metals, Colloid. Surf. A (2015) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

719 N. R. Sapkota, J. J. Nakarmi, First-Principles Study of Arsenic Atom, Its Irons and Molecule, Himalayan Physics, 5, 17 (2014) [url:]

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:]

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:]

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:]

723 Italo Curvelo Anjos, Gerd Bruno Roch, A topological assessment of the electronic structure of mesoionic compounds, J. Comp. Chem. (2015) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

739 Abhishek Shahi, E Arunan, Microwave Spectroscopic and Theoretical Investigations of the Strongly Hydrogen Bonded Hexafluoroisopropanol•••Water Complex, Phys. Chem. Chem. Phys. (2015) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

755 Yuchen Zhang, Yunxiang Lu, Zhijian Xu, et al., Intramolecular halogen bonds in 1,2-aryldiyne molecules: a theoretical study, Struct. Chem. (2015) [url:]

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:]

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:]

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:]

759 Yang Zheng, Jiao Xiong, Yangyang Sun, et al., Stepwise Reduction of 9,10-Bis(dimesitylboryl)anthracene, Angew. Chem. Int. Ed. (2015) [url:]

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:]

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:]

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:]

763 Sergio Manzetti, Tian Lu, Hadi Behzadi, et al., Intriguing properties of unusual silicon nanocrystals, RSC Adv. (2015) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

789 John W. Keller, Sulfur Dioxide-Pyridine Dimer. FTIR and Theoretical Evidence for a Low-Symmetry Structure, J. Phys. Chem. A (2015) [url:]

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) []

791 Zezhang Chen, Yurong Jiang, Lulu Jiang, Heng Ma, Terahertz Absorption Spectra and Potential Energy Distribution of Liquid Crystals, Spectrochim. Acta A (2015) [url:]

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:]

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:]

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:]

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:]

796 Maria Luísa Ramos, Licinia L. G. Justino, Paulo Eduardo Martins de Castro Nev Abreu, et al.,
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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:]

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:]

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:]

800 Jingjing Wu, Jun Zhu, Clar Structure in Inorganic BN Analogues of Polybenzenoid Hydrocarbons: Exist or Not?, ChemPhysChem (2015) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

820 Natarajan Sathiyamoorthy Venkataramanan, Suvitha Ambigapathy, Encapsulation of sulfur, oxygen, and nitrogen mustards by cucurbiturils: a DFT study, J. Incl. Phenom. Macro. (2015) [url:]

821 Mehdi D. Esrafili, Roghaye Nurazar, Chalcogen bonds formed through π-holes: SO3 complexes with nitrogen and phosphorus bases, Mol. Phys. (2015) [url:]

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:]

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:]

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:]

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:]

826 Huai-Qian Wang and Hui-Fang Li, Structure identification of endohedral golden cage nanoclusters, RSC Adv. (2015) [url:]

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:]

828 Truong Giang Do, Emanuel Hupf, Andreas Nordheider, et al., Intramolecularly Group 15 Stabilized Aryltellurenyl Halides and Triflates, Organometallics (2015) [url:]

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:]

830 Alka Devi, Sonal Deswal, Srinivas Dharavath, Vikas D. Ghule, Molecular design and screening of energetic nitramine derivatives, J. Mol. Model. (2015) [url:]

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:]

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:]

833 Juan Zhao, Jianping Wang, Understanding the Amide-II Vibrations in #-Peptides, J. Phys. Chem. B (2015) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

844 Bisheng Tan, Ming Huang, Xinping Long, et al., Computational assessment of several hydrogen-free high energy compounds, J. Mol. Graph. Model. (2015) [url:]

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:]

846 Meng Xiao, Tian Lu, Generalized Charge Decomposition Analysis (GCDA) Method, J. Adv. Phys. Chem., 4, 111-124 (2015) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

864 Ehsan Shakerzadeh, A DFT study on the formaldehyde (H2CO and (H2CO)2) monitoring using pristine B12N12 nanocluster, Physica E (2015) [url:]

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:]

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:]


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) []

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

896 Subhajit Mandal, Surajit Nandi, Anakuthil Anoop, Pratim K. Chattaraj, Viability of Aromatic All-Pnictogen Anions, Phys. Chem. Chem. Phys. (2015) [url:]

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:]

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:]

899 You-Zhao Lan, Meng Gao, Hong-Lan Kang, Enhanced optical nonlinearity based on silicon ring, Mol. Phys. (2015) [url:]

900 Junjian Miao, Bo Song, Yi Gao, Enhanced Aerogen-π Interaction by Cation-π Force, Chem. Eur. J. (2015) [url:]
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:]

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) []

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:]

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:]

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:]

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:]

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:]

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:]

909 Vira Agieienko, Richard Buchner, Urea hydration from dielectric relaxation spectroscopy: old findings confirmed, new insights gained, Phys. Chem. Chem. Phys. (2016) [url:]

910 Junnian Wei, Yongliang Zhang, Yue Chi, et al., Aromatic Dicupra[10]annulenes, J. Am. Chem. Soc. (2016) [url:]

911 Yue-Hong Yin, Hong-Shan Chen, The Electric Field Effect on the Hydrogen Storage Properties of (MgO)9, Comput. Theor. Chem. (2016) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

927 Andrey Yu. Rogachev, Jingbai Li, Aromatic Stabilization of Functionalized Corannulene Cations, Phys. Chem. Chem. Phys. (2016) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

936 Jie Hou, Qun Zhang, Yufei Wu, et al., Interfacial Charge Transfer in a Functionalized Polyoxotitanate Cluster, Inorg. Chim. Acta (2016) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:] (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:]

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:]

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)

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)

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)

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)

955 Mehdi D. Esrafili, Fariba Mohammadian-Sabet, Cooperativity of tetrel bonds tuned by substituent effects, Mol. Phys. (2016)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

967 Jia Wang, Wanrun Jiang, Bo Wang, et al., Chirality dependent spin polarization of carbon nanotubes, New J. Phys., 18, 023029 (2016)

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)

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)

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)

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)

972 Dariusz W. Szczepanik, Communication: A new perspective on quantifying electron localization and delocalization in molecular systems, Comp. Theor. Chem. (2016)

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)

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)

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)

976 Jinyang Xi, Xin Xu, Understanding the Anion-π Interactions with Tetraoxacalix2arene2triazin, Phys. Chem. Chem. Phys. (2016)

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)

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)

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)

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)

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)!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)

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)

984 Peng Gong, Leijiao Li, Jingbo Sun, et al., Synthesis of π-Extended N-Fused Heteroacenes via Regioselective Cadogan Reaction, Tetrahedron. Lett. (2016)

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)

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)

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)

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)

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)

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)

991 Tian Shi, Ping Wang, GPView: a program for wave function analysis and visualization, Arxiv (2016),

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)

993 Nihal Kuş, Theoretical and Infrared Investigation of 2-Acetylpyridine Isolated in Solid Nitrogen and in Neat Condensed Phases, J. Mol. Struct. (2016)

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)

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)

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)

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)

998 Weiming Sun, Xianghui Li, Ying Li, et al., Can Fluorinated Molecular Cages Be Utilized as Building Blocks of Hyperhalogens? ChemPhysChem (2016)

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)

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)

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:]

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:]

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:]

1004 Lvyong Zhang, Wei Shen, Rongxing He, et al., d, Mater. Chem. Phys. (2016) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

1011 Feifei Li, Longqiang Xiao, Lijian Liu, Metal-Diazo Radicals of α-Carbonyl Diazomethanes, Sci. Rep. (2016) [url:]

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:]

1013 Diego Cortés-Arriagada, Alejandro Toro-Labbe, Theoretical Investigation of the Removal of Methylated Arsenic Pollutants with Silicon Doped Graphene, RSC Adv. (2016) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

1022 Donglin Li, Chaozheng Li, Yufang Liu, J. Mol. Liq., 218, 670 (2016) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

1037 Susanta Ghanta, Theoretically predicted Fox-7 based new high energy density molecules, J. Mol. Struct. (2016) [url:]

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:]

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:]

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:]

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:]

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:]

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.
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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:]

1045 Natalia Curado Diánez, Synthesis, Structure and Reactivity of Dimolybdenum Complexes with Multiple Metal-Metal Bonds, Doctoral thesis of UNIVERSIDAD DE SEVILLA (2016) []

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

1055 Xueli Zhang, Xuedong Gong, Theoretical investigations on the stability of alkali metal substituted phenylpentazole, J. Mol. Model., 22, 106 (2016) [url:]

1056 S. Ghasemi, S. Noorizadeh, Zero Steric Potential and Bond Order, Chem. Phys. Lett. (2016) [url:]

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:]

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:]

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:]

1060 Siamak Noorizadeh, Molecular partitioning based on the kinetic energy density, Chem. Phys. Lett. (2016) [url:]

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:]

1062 Gang Sun, E. Le, Xiang-Shuai Liu, et al., Theoretical investigation of structure diversity and electronic properties in the series isomeric [26]hexaphyrin ( and [28]hexaphyrin (, Comput. Theor. Chem. (2016) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

1070 Geon Hyeong Lee, Young Sik Kim, Diphenylsulphone derivatives for a blue thermally activated delayed fluorescence, Polym. Bull. (2016) [url:]

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:]

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:]

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:]

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:]

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:!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:]

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:]

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:]

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:]

1080 Georg Heimel, The Optical Signature of Charges in Conjugated Polymers, ACS Cent. Sci. (2016) [url:]

1081 Chang Zhu, Gang Yang, Insights from the Adsorption of Halide Ions on Graphene Materials, ChemPhysChem (2016) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

1095 Hadi Behzadi, Zahra khalilnia, Aromatic-like behavior of germanium nanocrystals, RSC Adv. 6, 47434 (2016) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

1108 Zhenjun Song, First-principle investigation on growth patterns and properties of cobalt-doped lithium nanoclusters, J. Mol. Model., 22, 133 (2016) [url:]

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:]

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:]

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:]

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:]

1113 Jing Chen, Zhixun Luo, Jiannian Yao, A Theoretical Study of Tetrahydrofuran-Stabilized Al Superatom Cluster, J. Phys. Chem. A (2016) [url:]

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:]

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:]

1116 Geon Hyeong Lee, Young Sik Kim, High-efficiency diphenylsulfon derivatives based organic light emitting diode exhibiting thermally activated delayed fluorescence, Arxiv (2016) [url:]

1117 Guangyao Zhou, A Quantum Chemistry Study of Hydrogen Bonds (2), Journal of Advances in Physical Chemistry, 5, 58-74 (2016) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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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:]

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:]

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:]

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:]

1129 Jiguang Du, Xiyuan Sun, Gang Jiang, Chuanyu Zhang, The hydrogen storage on heptacoordinate carbon motif CTi72+, Int. J. Hydrogen Energ. (2016) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

1152 Sarai Vega-Rodríguez, Rogelio Jiménez-Cataño, Elisa Leyva, Tautomerism in substituted pyridofuroxans: A theoretical study, Comput. Theor. Chem. (2016) [url:]

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:]

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:]

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:]

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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:]

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:]

1159 Luyang Zhao, Dongdong Qi, Kang Wang, et al., Integration of inherent and induced chirality into subphthalocyanine analogue, Sci. Rep. (2016) [url:]

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:]

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:]

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:]

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:]

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:]

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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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

1182 Yan Feng, Chan Kyung Kim, MP2 Study on the Selectivity of Gold Catalysis with Alkene and Furan Activation, Comput. Theor. Chem. (2016) [url:]

1183 Shuchang Luo, Yajie Chen, Kun Wu, et al., Application of Graphical Representation in Inorganic and Analytical Chemistry Teaching, University Chemistry (2016) [url:]

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:]

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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:]

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:]

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:]

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:]

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:]

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:]

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:]

1193 Yongxing Tang, Chunlin He, Lauren A. Mitchell, et al., Small Cation-Based High-Performance Energetic Nitraminofurazanates, Chem. Eur. J., 22, 1 (2016) [url:]

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:]

1195 Turbasu Sengupta and Sourav Pal, Radical Attached Aluminum Nanoclusters: An Alternative Way for Cluster Stabilization, Phys. Chem. Chem. Phys. (2016) [url:]

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:]

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:]

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:]

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:]

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:]

1201 AMAR BAHADUR G C, RAJENDRA PARAJULI, C2H5OH⋯HX (X=OH, SH, F) interactions: Is there a carbon bond? J. Chem. Sci. (2016) [url:]

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:]

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:]

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:!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:]

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1209 Mehdi D. Esrafili, Fariba Mohammadian-Sabet, Mohammad Solimannejad, Single-electron aerogen bonds: Do they exist? Chem. Phys. Lett. (2016) [url:]

1210 Lynn Groß, Carmen Herrmann, GenLocDip: A Generalized Program to Calculate and Visualize Local Electric Dipole Moments, J. Comp. Chem. (2016) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

1219 Stability of functionalized corannulene cations [R-C20H10]+: An influence of the nature of R-Group, J. Comp. Chem. (2016) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

1228 Rahim Ghadari, In silico study to evaluate the governing criteria in the BF3 catalyzed Diels-Alder reaction. Comput. Theor. Chem. (2016) [url:]

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:]

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:]

1231 Chengqian Yuan, Pan An, Jing Chen, et al., Unraveling weak interactions in aniline-pyrrole dimer clusters, Sci. China Chem. (2016) [url:]

1232 Juan-Ramón Salazar-Cano, Alfredo Guevara García, Rubicelia Vargas, et al., Hydrogen bonds in methane-water clusters, Phys. Chem. Chem. Phys. (2016) [url:]

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:]

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:]

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:]

1236 Sabrina Bianchi, Marco Bortoluzzi, Valter Castelvetro, et al., The Reactivity of Tungsten Hexachloride with Tetrahydrofuran and 2-Methoxyethanol, Polyhedron (2016) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

1244 Insights on the structural and electronic properties of ScCn+, YCn+, LaCn+ (n = 3–6) systems, Theor. Chem. Acc., 135, 212 (2016) [url:]

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:]

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:]

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:]

1248 Rommel B. Viana, Reactivity, vibrational spectroscopy, internal rotation and thermochemical aspects of methylarsine, Spectrochim. Acta A (2016) [url:]

1249 Fu Tang, Xiaoyu Wang, Chuang Yao, et al., Emission-Tunable Fluorescent Organic Molecule for Specific Cellular Imaging, RSC Adv. (2016) [url:]

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:]
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:]

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:]

1253 Athanassios C. Tsipis, DFT Challenge of Intermetallic Interactions: From Metallophilicity and Metallaromaticity to Sextuple Bonding, Coord. Chem. Rev. (2016) [url:]

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:]

1255 Kalle Kolari, Joona Sahamies, Elina Kalenius, et al., Metallophilic interactions in polymeric group 11 thiols, Solid. State Sci. (2016) [url:]

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:]


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:]

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:]

1260 Rundong Zhao, Ruiqin Zhang, A new insight into π−π stacking involving remarkable orbital interactions, Phys. Chem. Chem. Phys. (2016) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

1272 Yunfan Yang, Jinfeng Zhao, Yongqing Li, Theoretical Study of the ESIPT Process for a New Natural Product Quercetin, Sci. Rep. (2016) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

1296 Rosana M. Lobayan, Roberto C. Bochicchio, Carlos Perez 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:]
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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

1311 Abolfazl Azizi, Ali Ebrahimi, The X−···benzohydrazide complexes: the interplay between anion-π and H-bond interactions, Struct. Chem. (2016) [url:]

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:]

1313 Murugan Lalitha, Shivaraja Selva Mahadevan, Senthilkumar Lakshmipathi, Improved lithium adsorption in boron- and nitrogen-substituted graphene derivatives, J. Mater. Sci. (2016) [url:]

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:]

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:]

1316 A. N. Isaev, O–H···C hydrogen bond in the methane–water complex, Russ. J. Phys. Chem. A, 90, 1978 (2016) [url:]

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:]

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:]

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:]

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:]

1321 Yongxing Tang, Haixiang Gao, Gregory H. Imler, Energetic dinitromethyl group functionalized azofurazan and its azofurazanates, RSC Adv. (2016) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

1332 Enxian Yuan, Li Wang, Xiangwen Zhang, et al., Density Functional Theory Analysis of Anthraquinone Derivative Hydrogenation over Palladium Catalyst, ChemPhysChem (2016) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

1339 Towards N-alkylimidazole-borane-based hypergolic fuels, Chem. Asian J. (2016) [url:]

1340 Ping Li, Yahui Cui, Chongping Song, Houyu Zhang, A systematic study of phenoxazine-based organic sensitizers for solar cells, Dyes Pigments (2016) [url:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

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:]

1350 Wenjuan Shen, Yi Mu, Bingning Wang, et al., Enhanced Aerobic Degradation of 4-Chlorophenol with Iron-Nickel Nanoparticles, Appl. Surf. Sci. (2016) [url:]
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:]

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:]

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:]

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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:]

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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:]

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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:]

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:]

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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:]

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1455 Ramesh Kheirabadi and Mohammad Izadyar, Computational Modelling of the Catalytic Cycle of Glutathione Peroxidase Nano Mimic, J. Phys. Chem. A (2016) [url:]

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1480 Elijah G. Schnitzler, Studies of Intermolecular Interactions in Atmospheric Aggregates: From Molecular Clusters to Aerosols, PhD thesis, University of Alberta (2016) [url:]

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:]

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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:]

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:]

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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:]

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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:]

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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:]

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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:]

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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:!divAbstract]

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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:]

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:]

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:]

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:]

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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:]

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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:]

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:]

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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:]

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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:]

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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:]

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:]

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:]

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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:]

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:]

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:]

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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:]

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:]

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:]

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1649 Akram Mahmudi Koohi, Zabiollah Mahdavifar, Siamak Noorizadeh, Can Fluorine form Halogen Bond? Investigation of Halogen Bonds through Steric Charge, Chem. Select (2017) [url:]

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:]

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)

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)

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)

1654 Xue Li, Yanyan Zhu, Chunmei Liu, et al., Molecular recognition of cyclodecapeptides to ibuprofen and naproxen enantiomers: a theoretical study, Struct. Chem. (2017)

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)

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)

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)

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)

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)

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)

1661 A. Mehranfar, M. Izadyar, Theoretical evaluation of N-alkylcarbazoles potential in hydrogen release, Int. J. Hyd. Ene. (2017)

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)

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)

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)

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)

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)

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)

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)!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)

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)

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)

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)

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)

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)

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)

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1677 Chong Wang, Chen Guo, The noble gases adsorption on boron-rich boron nitride nanotubes: A theoretical investigation, Superlatt. Microstruct., 107, 97 (2017)

1678 Peng Jin, Le Yang, Chang Liu, et al., Computational prediction of the endohedral metalloborofullerenes Tin@B40 (n = 1, 2), Theoret. Chem. Acc. (2017)

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)!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)

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)

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)

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)

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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)!divAbstract

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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)

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)

1693 Rui Zhao, Li Sheng, Kunqi Gao, Prediction of Neutral Noble Gas Compounds LiNgF (Ng = Kr, Xe and Rn), Comput. Theor. Chem. (2017)

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)

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)

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)

1698 Junshan Sun, Yinfeng Han, An octupolar bis(porphyrinato) terbium(III) complex with the highest off-resonant hyperpolarizability, RSC Adv., 7 , 22855 (2017)

1699 Xinying Li, AuRnX and XAuRn (X=F - I and OH), Chemistry Select (2017)

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)
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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)

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)

1704 Chiming Wang, Xin Chen, Dongdong Qi, et al., Unraveling the formation mechanism of subphthalocyanine. Density functional theory studies, Inorg. Chem. Commun. (2017)

1705 Mehdi D. Esrafili, N2O reduction over a fullerene-like boron nitride nanocage: A DFT study, Phys. Lett. A (2017)

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)

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)

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)

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)

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)

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)

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)

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)

1714 Ning Du, Huihui Yang, Hongshan Chen, Covalent vs Ionic Bonding in Al-C Clusters, J. Phys. Chem. A (2017)

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)

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)

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)

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1719 Cuiping Zhai, Ping Zhang, Peng Peng, et al., Hydrogen bonding and π-π stacking in nicotinamide/H2O mixtures, Spectrochim Acta A (2017)

1720 Xinhong Qiu, Wu Wang, Removal of borate by layered double hydroxides prepared through microwave-hydrothermal method, J. Water. Process Eng., 17, 271 (2017)

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)

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)

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)

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)

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)

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)

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)

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)

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)!divAbstract

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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)

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)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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)

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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)

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)

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)

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)

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)

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)

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)

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)

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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)

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)

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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)

1859 Qi Xu, Marina A. Petrukhina, Andrey Yu. Rogachev, Stepwise Deprotonation of Sumanene: Electronic Structures, Energetics and Aromaticity Alterations, Phys. Chem. Chem. Phys. (2017)

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)

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)

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)

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)

1864 Gabriele Albertin, Stefano Antoniutti, Marco Bortoluzzi, et al., Ruthenium(II) pentamethylcyclopentadienyl half-sandwich carbene complexes with polypyridyl ligands, J. Organomet. Chem. (2017)

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)

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)

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)

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)

1869 Yunwen Tao, Wenli Zou, Elfi Kraka, Strengthening of hydrogen bonding with the push-pull effect, Chem. Phys. Lett., 685, 251 (2017)

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)

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)

1872 Mert Atilhan, Alberto Gutiérrez, Santiago Aparicio, Microscopic Characterization of CO2 and H2S Removal by Sulfolane, Energy Fuels (2017)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)!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)

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)

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)

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)

1899 David Bialas, Exciton Coupling in Homo- and Heterostacks of Merocyanine and Perylene Bisimide Dyes, Dissertation of Universität Würzburg (2017)

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)

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)

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)

1903 Ling Liu, Xiuhui Zhang, Zesheng Li, et al, Gas-phase hydration of glyoxylic acid: Kinetics and atmospheric implications, Chemosphere (2017)

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)

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)

1906 Yanling Wang, Quan-Song Li, Ze-Sheng Li, Novel benzodithiophene-based polymer acceptors for efficient organic solar cells, Phys. Chem. Chem. Phys. (2017)

1907 Vytor Pinheiro Oliveira, Dieter Cremer, Elfi Kraka, The Many Facets of Chalcogen Bonding - Described by Vibrational Spectroscopy, J. Phys. Chem. A (2017)

1908 Juan Vicente Alegre Requena, Eugenia Marqués-López, Raquel P. Herrera, “Push-Pull π+/π-” (PPππ) Systems in Catalysis, ACS Catal. (2017)

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)

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)

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)

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)

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)

1914 H.R. Ghenaatian, Structural and electronic properties of alumaphosphinine complexes with metal ions: A theoretical study, Scientia Iranica C, 24, 1181 (2017)

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)

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)

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)

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)

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)

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)

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)

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)

1923 Marcela Vettorazzi, Emilio Angelina, Santiago Lima, An integrative study to identify novel scaffolds for sphingosine kinase 1 inhibitors, Eur. J. Med. Chem. (2017)

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)

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)

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)

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)

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)

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)

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)

1931 Qianfeng Zhang, Guanjun Chang, Lin Zhang, Synthesis and properties of novel heat-resistant fluorescent conjugated polymers with bisindolylmaleimide, Chinese Chem. Lett. (2017)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

1942 Dan Xu, Zhiyong Wang, Hisanori Shinohara, Capturing the Unconventional Metallofullerene M@C66 by Trifluoromethylation: A Theoretical Study, ChemPhysChem (2017)

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)

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)

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)

1946 Pei Zhao, Xiang Zhao, Masahiro Ehara, Theoretical Insight into Sc2C76: Carbide Clusterfullerene Sc2C2@C74 versus Dimetallofullerene Sc2@C76, Inorg. Chem. (2017)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)!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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

1978 Aleksandra R. Božić, Nenad R. Filipović, Tatjana Ž. Verbić, A detailed experimental and computational study of monocarbohydrazones, Arbian J. Chem. (2017)

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)

1980 Xueli Zhang, Chao Ma, Yanli Zhang, Guoqun Liu, Screening benzylpentazoles for replacing PhN5 as cyclo-N5− precursor by theoretical calculation, Struct. Chem. (2017)

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)

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)

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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)

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)

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)

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)

1988 Shidong Yang, Di Che, Degradation of aquatic sulfadiazine by Fe0/persulfate: kinetics, mechanisms, and degradation pathway, RSC Adv., 7, 42233 (2017)

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)!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)

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)

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)

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)

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)

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)

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)

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)

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)

1999 Yang Liu, Ningyu Tu, Wenyu Xie, Youming Li, Theoretical investigation on proton transfer mechanism of extradiol dioxygenase, RSC Adv., 7, 43197 (2017)

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)

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)

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)!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)

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)

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)

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)

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)

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)

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)

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)

2011 Juan Zhao and Jianping Wang, Vibrational Characterization of Two-Dimensional Graphdiyne Sheets, J. Phys. Chem. C (2017)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

2024 Tanja Miletić, Andrea Fermi, Ioannis Papadakis, et al., A twisted bay-substituted quaterrylene phosphorescing in the NIR spectral region, Helvetica Chimica Acta (2017)

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)

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)

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)

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)

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)

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)

2031 Thomas A. Manz, Introducing DDEC6 atomic population analysis: part 3. Comprehensive method to compute bond orders, RSC Adv., 7, 45552 (2017)

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)

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)

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)

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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)

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)

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)

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)

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)

2040 Meera Mehta, Tim Johnstone, Jolie Lam, et al., Synthesis and Oxidation of Phosphine Cations, Dalton Trans. (2017)

2041 Steve Scheiner, Halogen Bonds Formed between Substituted Imidazoliums and N Bases of Varying N-Hybridization, Molecules, 22, 1634 (2017)

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)

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)

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)

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)

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)

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)

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)

2049 Bisheng Tan, Jun Wang, Zhipeng Li, et al., Two Fox-7-Like High Energy Compounds, Chem. Select (2017)

2050 Mehdi D. Esrafili, Nasibeh Saeidi, Catalytic reduction of NO by CO molecule over Ni-doped graphene: A DFT investigation, New J. Chem. (2017)

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)

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)

2053 Mehdi D. Esrafili, Esmail Vessally, N2O + CO reaction over single Ga or Ge atom embedded graphene: A DFT study, Surf. Sci. (2017)

2054 Xin Zhang, Ning Zhang, Shiwei Cao, et al., Asymmetrical semisphere nanopores on monolayer graphene for gas permeation, J. Mater. Sci. (2017)

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)

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)

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)

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)

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)!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)

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)

2062 Yefeng Tang, Yuanhao Wang, Yuanhe Li, et al., Palladium-Catalyzed Denitrogenative Functionalizations of Benzotriazoles with Alkenes and 1,3-Dienes , Chem. Comm. (2017)!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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)!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)

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)!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)

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)

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)

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)

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)

2085 Yao-Dong Song, Liang Wang, Qian-Ting Wang, Structures and nonlinear optical properties of alkali atom/superalkali doped pyridinic vacancy graphene, Optik (2017)

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)

2087 Gaetano Angelici, Marcin Gorecki, Gennaro Pescitelli, Synthesis and structure analysis of ferrocene-containing pseudopeptides, Peptide Sci. (2017)

2088 Guoxian Gu, Tilong Yang, Ouran Yu, et al., Enantioselective Iridium-Catalyzed Hydrogenation of α-Keto Amides to α-Hydroxy Amides, Org. Lett. (2017)

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)

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)

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)

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)

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)

2094 Aliakbar Ahmadi, Mohammad Zaman Kassaee, Alireza Fattahi, Does gold cluster promote or scavenge radicals? A controversy at DFT, J. Phys. Org. Chem. (2017)

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)

2096 Jiaojiao Wang, Zheng Sun, Lingpeng Meng, Yanli Zeng, Clˉ as the halogen bond acceptor: studies on strong halogen bonds, Struct. Chem. (2017)

2097 Debdutta Chakraborty, Pratim Kumar Chattaraj, Host–guest interactions between octa acid and cations/nucleobases, J. Comput. Chem. (2017)

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)

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)

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)

2101 Imon Mandal, Sanjoy Paul, Ravindra Venkatramani, Optical Backbone-Sidechain Charge Transfer Transitions in Proteins Sensitive to Secondary Structure and Modifications, Faraday Discuss. (2017)

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)

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)

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)

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)

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)

2107 Comparison of Various Means of Evaluating Molecular Electrostatic Potentials for Noncovalent Interactions, J. Comput. Chem. (2017)

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)

2109 Xiaojuan Guo, DFT theoretical investigation into the process of explosive waste water treatment, BSc dissertation of North University of China (2017)

2110 Jiguang Du, Gang Jiang, A Systematic Theoretical Study of UC6: Structure, Bonding Nature, and Spectroscopy, Inorg. Chem. (2017)

2111 Masoud Arabieh, Yavar Taghipour Azar, Adsorption modes of molecular iodine on defected boron nitrides: A DFT study, Appl. Surf. Sci., 434, 604 (2018)

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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)

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)

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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)

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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)

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)

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)

2154 Vytor Pinheiro Oliveira, Elfi Kraka, A Systematic Coupled Cluster Study of Noncovalent Interactions Involving Halogens, Chalcogens and Pnicogens, J. Phys. Chem. A (2017)

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2157 Madhu Deepan Kumar, Madhavan Jaccob, Quantum chemical analysis of electronic structure and bonding aspects of choline based ionic liquids, J. Mol. Liq. (2017)

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)

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)

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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)

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)

2166 Mauro Fianchini, Synthesis meets theory: Past, present and future of rational chemistry, Phys. Sci. Rev., 20170134 (2017)

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)

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)

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)

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)

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2172 Guoyu Yang, Kechen Wu, Absorption and Mid-IR SHG in Two-Dimensional Halogen and Hydrogen Saturated Silicene Series, J. Phys. Chem. C (2017)

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2175 Fei Qi, Light-driven molecular rotary motors, PhD Dissertations of Hong Kong Baptist University (2017)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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)

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)

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)

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)

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)

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)

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)!divAbstract

2515 Yangyang Hu, Xiaodong Xu, Yingjie Jiang, et al., Double-Helix PnLin Chains: Novel Potential Nonlinear Optical Materials, Phys. Chem. Chem. Phys. (2018)!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)

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)

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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) 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)!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)

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)

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)

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)

2525 Dipali N. Lande, Shridhar P. Gejji, Exploring Chimeric Calix[4]tetrolarene Molecular Scaffolds: Theoretical Investigations, J. Phys. Chem. A (2018)

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)

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)

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)

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)

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)

2531 Yiyu Wang, Zhihui Niu, Qi Zheng, et al., Zn-based eutectic mixture as anolyte for hybrid redox flow batteries, Sci. Rep. (2018)

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)!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)

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)

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)

2536 Mingxing Zhang, Jing Zhang, Jun Yin, et al., Anodic Electrochemistry of Mono- and Dinuclear Aminophenylferrocene and Diphenylaminoferrocene Complexes, Dalton Trans. (2018)!divAbstract
2537 Piotr Matczak, Theoretical study of Sn adsorbed on the MgO(100) surface with defects, Comptes Rendus Chimie (2018)

2538 Santiago Aparicio, Cafer T. Yavuz, Mert Atilhan, Molecular Insights into Benzimidazole‐Linked Polymer Interactions with Carbon Dioxide and Nitrogen, ChemistrySelect (2018)

2539 M. Saeed Mirzaei, Avat Arman Taherpour, Tautomeric preferences of the cis and trans isomers of axitinib, Chem. Phys. (2018)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)!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)

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)!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)

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)

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)

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)

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)

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)

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)!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)

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)!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)

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)

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)

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)

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)

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)

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)!divAbstract

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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)

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)

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)!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)

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)

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)

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)

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)


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)

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)

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)

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)

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)

2583 Bishwajit Boruah, Bulumoni Kalita, Exploring Enhanced Hydrogen Adsorption on Ti Doped Al Nanoclusters: A DFT Study, Chem. Phys. (2018)

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)

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)

2586 Svatopluk Zeman, Ning Liu, Ahmed K. Hussein, Crystal lattice free volume and thermal decomposition of nitramines, Def. Technol. (2018)

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)

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)

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)

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)

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)

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)

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)!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)

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)!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)

2597 Marcelo Goulart, Martin Kuhn, Paul Martini, et al., Highly Stable [C60AuC60]+/– Dumbbells, J. Phys. Chem. Lett., 9, 2703 (2018)

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)

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)

2600 Xin Chen, Chiming Wang, Yuxiang Chen, et al., Vibrational spectra of alkylamino substituted phthalocyanine compounds: Density functional theory calculations, J. Porphyrins Phthalocyanines (2018)

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)

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)

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)

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)

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)

2606 Yuqing Ni, Yong Pan, Jiandu Zhang, et al., Theoretical study on reaction mechanism of thermal decomposition of dialkyl peroxides, Comput. Theor. Chem. (2018)

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)

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)

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)

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)

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)

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)

2613 A. Keerthi, A. K. Geim, A. Janardanan, et al., Ballistic molecular transport through two-dimensional channels, Arxiv (2018)

2614 Keunhong Jeong, Joongmoo Shim, Woo Young Chung, et al., Diisopropyl fluorophosphate (DFP) degradation activity using transition metal–dipicolylamine complexes, Appl. Organomet. Chem. (2018)

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)

2616 Wenhui Zhong, Yuxia Liu, Mingsen Deng, et al., C2N-Supported Single Metal Ion Catalyst for HCOOH Dehydrogenation, J. Mater. Chem. A (2018)

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)

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)

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)

2620 Chinnasamy Kalaiarasi, Pachamuthu Sangeetha, Mysore S. Pavan, Poomani Kumaradhas, Crystal structure and theoretical charge density studies of dilantin molecule, J. Mol. Struct. (2018)

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)

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)

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)

2624 Mªdel Mar Ríos Gutiérrez, Unraveling [3+2] Cycloaddition Reactions Through the Molecular Electron Density Theory, Universitat de València, PhD dissertation (2018)

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)

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)

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)

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)

2629 THIAGO SAMPAIO CASTRO, Modelagem Quântica da Produção de PVC Catalisada por Organometálicos, Universidade de Brasília, master dissertation (2018)

2630 Qiang Zhao, Substituent effect of the stacking interaction between carbon monoxide and benzene, J. Mol. Model., 24, 136 (2018)

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)

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)

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)

2634 Yongsheng Zhao, Mingguang Pan, Xuejing Kang, et al., Gas separation by ionic liquids: A theoretical study, Chem. Eng. Sci. (2018)

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)!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)

2637 Shanti G. Patra, Lewis acidity of benzene in half-sandwich ruthenium arene complex. A computational study, Comput. Theor. Chem., 1136, 34 (2018)

2638 Sheng-Jie Lu, Structures and bonding properties of PdnC2−/0 (n = 1–7) clusters, Chem. Phys. Lett. (2018)

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)

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)

2641 Guangyao Zhou, A Quantum Chemistry Study of the Chemical Bond (2), Journal of Advances in Physical Chemistry, 7, 95 (2018)

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)

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)

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)

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)!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)

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)

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)

2649 Alka Devi, Vikas D. Ghule, Theoretical investigation of tetrazine-3,6diyl)dihydrazinecarboxamide based high-nitrogen containing energetic macromolecules, J. Theor. Comput. Chem. (2018)

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2651 S. Krishnan, K. Senthilkumar, Theoretical probe on modified organic dyes for high-performance dye-sensitized solar cell, Curr. Appl. Phys. (2018)

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)

2653 I.K. Petrushenko, Physical Adsorption of N-containing Heterocycles on Hexagonal Boron Nitride: DFT-D3 Study, J. Nano- Elect. Phys., 10, 02010 (2018)

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)

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)

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)!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)

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)

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)

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)

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)

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)

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)


2665 Alfredo Tlahuice-Flores, Hydrogen Storage on Volleyballene: The Prediction of the Sc20C60H70 Cluster, J. Phys. Chem. C (2018)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

2684 Xinying Li, Covalent character and electric field dependence of H2-AgX (X = F – I), J. Mol. Model., 24, 163 (2018)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

2701 Shuyang Sun, Ming Lu, Conjugation in multi-tetrazole derivatives: a new design direction for energetic materials, J. Mol. Model., 24, 173 (2018)

2702 Xuemei Lu, Yuchuan Zhai, Peng Song, Meixia Zhang, A theoretical prediction about harnessing ESPT process for HBO derivatives, Struct. Chem. (2018)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

2718 Berkane Ariche, Ali RAHMOUNI, Theoretical study on the acidities of pyrrole, indole, carbazole and their hydrocarbon analogues in DMSO, Can. J. Chem. (2018)

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)

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)

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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)

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)

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)

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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)

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 (, J. Mol. Model., 24, 185 (2018)

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)

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)!divAbstract

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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)

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)

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)

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)

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)

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)

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)

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)

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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)

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)

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)

2744 Yuanzuo Li, Chaofan Sun, Peng Song, et al., Physical Insight on Mechanism of Photoinduced Charge Transfer in Multipolar Photoactive Molecules, Sci. Rep. (2018)

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)


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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)

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)

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)

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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)

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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)

2761 Yafei Zhang, Xinlu Cheng, A novel hydrogen storage medium of Ca-coated B40: First principles study, Int. J. Hydrogen Energ. (2018)

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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)

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)

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)

2768 XXII Нижегородская сессия молодых ученых. Естественные, математические науки : материалы докладов / Отв. за вып. Звере-ва И. А. – Княгинино : НГИЭУ, 2017. – 216 с.

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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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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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)

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)

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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)

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)

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)

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)

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)

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)

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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)!divAbstract

2795 Huaiyu Zhang, Wei Wu, Yirong Mo, Tautomerism of protonated imidazoles: A perspective from ab initio valence bond theory, Tetrahedron (2018)

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)

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)

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)!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)

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)

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)

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)!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)

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)

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)

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)

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)

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)

2809 Chong Wang, Chen Guo, Computational study on the interaction of nucleobases with boron‐rich boron nitride nanotubes, Int. J. Quant. Chem., e25757 (2018)

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)

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)

2812 Haiming Wu, Chengqian Yuan, Hanyu Zhang, et al., Ultrafast Deep-ultraviolet Laser Ionization Mass Spectrometry Applicable to Identify Phenylenediamine Isomers, Anal. Chem. (2018)

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)

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)

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)

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)

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)!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)

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)

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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)

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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)

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)

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)

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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)

2832 Alexander S. Novikov, Strong metallophilic interactions in nickel coordination compounds, Inorg. Chim. Acta (2018)

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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)

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)

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)

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)

3846 Zhengyang Gao, Minghui Li, Yao Sun, Weijie Yang, Effects of oxygen functional complexes on arsenic adsorption over carbonaceous surface, J. Hazard. Mater. (2018)

3847 Benson Joseph, Koushik Saha, Rini Prakash, et al., Chalcogenolato-Bridged Dinuclear Half Sandwich Complexes of Ruthenium and Iridium, Inorg. Chim. Acta (2018)

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)

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)

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)

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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)

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)

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)

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)

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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)!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)

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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)

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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)

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2875 Pan An, Rajini Anumula, Haiming Wu, et al., Charge Transfer Interactions of Pyrazine with Ag12 Clusters——Towards Precise SERS Chemical Mechanism, Nanoscale (2018)

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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)

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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)

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)

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)

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)

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2902 Gangqiang Yu, Yifan Jiang, Zhigang Lei, Pentafluoroethane Dehydration with Ionic Liquids, Ind. Eng. Chem. Res. (2018)

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)

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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)

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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)

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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)

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)

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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)

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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)

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)

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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)

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)

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)

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)

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2930 Xiuli Xia, Yuanzhi Shao, Quantum mechanical studies of full‐shell noble metal nanoclusters in water, Int. J. Quant. Chem. (2018)

2931 Panwang Zhou, Why the lowest electronic excitations of rhodamines are overestimated by time‐dependent density functional theory, Int. J. Quant. Chem. (2018)

2932 Jiguang Du, Gang Jiang, Strong interaction between 5f-electron atoms (Th-Cm) and point-defect graphene, Solid State Ionics, 325, 221 (2018)

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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)

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)

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)

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2938 Luciana Ruschel Tallini, Estudio de los alcaloides de las Amaryllidaceae como fuente de nuevas moléculas bioactivas, Dissertation of Universitat de Barcelona (2018)

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)

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)

2941 Qian Wang, Yanli Shao, Ming Lu, C8N12O8: A Promising Insensitive High-energy-density Material, Cryst. Growth Des. (2018)

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)

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)

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)

2945 Qiong Xie, Tingting Sun, Jun Zhu, Probing the Strongest Aromatic Cyclopentadiene Ring by Hyperconjugation, Organometallics (2018)

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)

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)

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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)

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)

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)

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)

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)

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)

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)


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2958 K. Anbazhakan, K. Sadasivam, R. Praveena, Comparison of radical scavenging behavior of chromones dihydrogenistein and demethyltexasin—a DFT approach, Struct. Chem. (2018)

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)

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)

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)

2962 Mikhail V. Il'in, Alexander S. Novikov, Dmitrii S. Bolotin, Aminonitrone–iminohydroxamic acid tautomerism: Theoretical and spectroscopic study, J. Mol. Struct. (2018)

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)

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)

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)

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)

2967 Taisuke Matsuno, Masahiro Fujita, Kengo Fukunaga, Concyclic CH-π arrays for single-axis rotations of a bowl in a tube, Nat. Commun. (2018)

2968 N. Bartsch, M. Girard, A. Wilde, Thermal Stability of Polymer Additives: Comparison of Decomposition Models Including Oxidative Pyrolysis, J. Vinyl Addit. Technol. (2018)

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)

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)

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)

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)

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)

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)

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)

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)

2977 Yuhang Jiang, Dongsheng Wang, Dan Xu, et al., Dimerization of Metallofullerenes for Enhanced Nonlinear Optical Property, ChemPhysChem (2018)

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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)

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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)

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)

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)

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)

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)

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)

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)

2988 Milovan Stojanović, Marija Baranac-Stojanović, Analysis of Stability and (Anti)aromaticity of BN‐Dibenzo[a,e]pentalenes, Eur. J. Org. Chem. (2018)

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)

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)

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)

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)

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)

2994 Weiying He, Brian O. Patrick, Pierre Kennepohl, Identifying the missing link in catalyst transfer polymerization, Nat. Commun., 9, 3866 (2018)

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)

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)

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)

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)

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)

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)

3001 Dan Shen, Peifeng Su, Wei Wu, What kind of neutral halogen bonds can be modulated by solvent effects? Phys. Chem. Chem. Phys. (2018)

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)

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

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

3024 Hossein Farrokhpour, Soraya Abedi, Hamidreza Jouypazadeh, Directional Affinity of a Spherical Gold Nanoparticle for the Adsorption of DNA Bases, Colloid Surf. B (2018)

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)

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)

3027 Xinying Li, Xue Cao, Behaviors and interactions of H2 absorption to CuRn+, Int. J. Hydrogen Energ. (2018)

3028 Haifei Tang, A Example of Drug Reaction Sites Prediction by Multiwfn Program, Heilongjiang Medicine Journal, 31, 754 (2018)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

3043 Zheyuan Wang, Lei Zhu, Kangbao Zhong, et al., Mechanistic Insights into Manganese(I)‐Catalyzed Chemoselective Hydroarylations of Alkynes: A Theoretical Study, ChemCatChem (2018)

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)

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)

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)

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)

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)

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)

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)

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)

3052 Alberto Gutierrez, Mert Atilhan, Santiago Aparicio, A Theoretical Study on Lidocaine Solubility in Deep Eutectic Solvents, Phys. Chem. Chem. Phys. (2018)

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)

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)

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)

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)

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)

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)

3059 He Bian, Bin Xu, Honghong Zhang, et al., Theoretical study on the atmospheric reaction of CH3SH with O2, J. Comput. Chem. (2018)

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)

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)

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)

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)

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)

3065 Yang Zheng, Xi Wang, Yunfei Bai, et al., Diradical Anion of Potassium Aggregate: Reduction of Dimer Boroxide Complex, Inorg. Chem. (2018)

3066 Tuğçe Şener Raman, Nursel Acar, Interactions of Promazine with Selected Biomolecules: Photophysical and Computational Investigation, Chem. Phys. (2018)

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)

3068 Mehdi D. Esrafili, Parisasadat Mousavian, Strong Tetrel Bonds: Theoretical Aspects and Experimental Evidence, Molecules, 23, 2642 (2018)

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)

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)

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)

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)

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)

3074 Mingxia Zhang, Fengyi Zhang, Hongliang Xu, Zhongmin Su, The regulation of hydroboration of olefins by oriented external electric field, New J. Chem. (2018)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)!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)

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)

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)

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)

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)

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)

3092 Manzhou Zhu, Shan Jin, Xuejuan Zou, et al., Bonding of Two 8‐Electron Superatom Clusters, Angew. Chem. (2018)

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)

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)

3095 Yuhang Liu, Yuxiang Wang, Jianxiang Huang, et al., Encapsulation and Controlled Release of Fragrances from Functionalized Porous Metal–Organic Frameworks, AIChE J (2018)

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)

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)

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)

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)

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)

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)

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)

3103 Xinghui Jin, Menghui Xiao, Yunqiao Ding, et al., Theoretical Insights on A series of Cyclic Energetic Derivatives, ChemistrySelect (2018)

3104 Daniel Sethio, Vytor Oliveira, Elfi Kraka, Quantitative Assessment of Tetrel Bonding Utilizing Vibrational Spectroscopy, Molecules, 23 (2018)

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)

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)

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)

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)

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)

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)

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)

3112 Iann C. Gerber, R. Poteau, Critical assessment of charge transfer estimates in non-covalent graphene doping, Theor. Chem. Acc., 137, 156 (2018)

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)

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)

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)

3116 Linyao Zhang, Donald G. Truhlar, Shaozeng Sun, Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol, Phys. Chem. Chem. Phys. (2018)

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)

3118 Ling Jiang, Qi Yu, Tianying Li, et al., Theoretical Investigation on the Terahertz Vibrational Spectroscopy of Amino acid Crystal, IEEE Xplore (2018)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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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)

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)

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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,

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)

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3142 Elbio Saidman, Ana K.Chattah, Leslie Aragón, Inclusion complexes of β-cyclodextrin and polymorphs of mebendazole: Physicochemical characterization, Eur. J. Pharm. Sci. (2018)

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)

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)

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)

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)

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3148 Qiguo Xing, Jiaxing Zhang, Yanyan Xie, et al., Aromatic Motifs Dictate Nanohelix Handedness of Tripeptides, ACS Nano (2018)

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)

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)

3151 Kresimir Molcanov, Christian Jelsch, Bruno Landeros, et al., Partially covalent two-electron/multicentric bonding between semiquinone radicals, Cryst. Growth Des. (2018)

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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)

3285 Hongkang Zhao, Hui Gao, Gangqiang Yu, et al., Capturing methanol and dimethoxymethane gases with ionic liquids, Fuel, 241, 704 (2019)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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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)

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)!divAbstract

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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)

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3303 Chan Zou, Chunbo Wang, Theoretical study of the reactions between arsenic and nitrogen oxides during coal combustion, J. Mol. Model., 25, 30 (2019)

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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)

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)

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)

3309 Valia Nikolova, Diana Cheshmedzhieva, Sonia Ilieva, Boris Galabov, Atomic Charges in Describing Properties of Aromatic Molecules, J. Org. Chem. (2019)

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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)

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)

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)

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)

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)

3317 Steve Scheiner, Differential Binding of Tetrel-Bonding Bipodal Receptors to Monatomic and Polyatomic Anions, Molecules, 24, 227 (2019)

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)

3319 Jinfan Chen, Patrick H.-L. Sit, Thermodynamic Properties of Hydrogen-Producing Cobaloxime Catalysts: A Density Functional Theory Analysis, ACS Omega, 4, 582 (2019)

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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)

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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)

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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)

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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)

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)

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)

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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)

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)

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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)

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)

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)

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)

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)

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)

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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)

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)

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)

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)

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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)

3375 Chao Chen, Dong Zhai, Lei Dong, et al., Organic Anion Facilitates In-situ Synthesis of Mesoporous LTA Zeolites, Chem. Mater. (2019)

3376 Bennett J. Eleazer, Synthesis And Reactivity Of Carborane Backbone Pincer Complexes, Doctoral dissertation of University of South Carolina (2018)

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)

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)

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)

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)

3381 Alasdair Formanuik, Investigations into the Physical Properties and Reactivity of Thorium(III) Complexes, PhD Thesis of the university of Manchester (2016)

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)

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3385 Michael B. Pastor, Bimetallic Complexes: The Fundamental Aspects of Metalmetal Interactions, Ligand Sterics and Application, PhD Dissertation of University of the Pacific (2018)

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)

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)

3388 Rui Wei, Xiuting Chen, Yu Gong, Side-On Sulfur Monoxide Complexes of Tantalum, Niobium, and Vanadium Oxyfluorides, Inorg. Chem. (2019)

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)

3390 Jiajie Sun, Min Chen, Gen Luo, Diphosphazane-monoxide and Phosphine-sulfonate Palladium Catalyzed Ethylene Copolymerization with Polar Monomers: A Computational Study, Organometallics (2019)

3391 Lihong Ge, Yang Tian, Fluorescence Lifetime Imaging of p-tau Protein in Single Neuron with a Highly Selective Fluorescent Probe, Anal. Chem. (2019)

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)

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)

3394 James K. McCusker, Electronic structure in the transition metal block and its implications for light harvesting, Science (2019)

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)

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)

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3401 Maria Javaid, Quantum nano-electronics in two-dimensional materials, PhD dissertation of RMIT University (2019)

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)

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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)

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3409 Avni Berisha, Interactions Between the Aryldiazonium Cations and Graphene Oxide – a DFT Study, ChemRxiv (2019)

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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)

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)

3414 A Novel Electrochemical Sensor Based on Silsesquioxane/Nickel (II) Phthalocyanine for the Determination of Sulfanilamide in Clinical and Drug Samples, Electroanalysis (2019)

3415 Lulu Wang, Shiwei Yin, State-specific electrostatic potential descriptors for estimating solvatochromic effects, J. Mol. Model., 25, 60 (2019)

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)

3417 Ahmet Tokatlı, Fatmagül Tunç, Fatih Ucun, Effect of external electric field on C–X ··· π halogen bonds, J. Mol. Model., 25, 57 (2019)

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)

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)

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)

3421 Mauro Fianchini, Feliu Maseras, DFT characterization of the mechanism for Staudinger/Aza-Wittig tandem organocatalysis, Tetrahedron (2019)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

3437 Xiaoyu Mu, Junying Wang, Yonghui Li, et al., Redox Trimetallic Nanozyme with Neutral Environment Preference for Brain Injury, ACS Nano (2019)

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)


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)

3441 Jun Wang, Baswanth Oruganti, Bo Durbeej, An Easy Route to Aromatic Excited States in Molecular Motors that Improves Photochemical Efficiency, ChemPhotoChem (2019)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

3460 Alexander Punter, Paola Nava, Yannick Carissan, Atomic pseudopotentials for reproducing π‐orbital electron behavior in sp2 carbon atoms, Int. J. Quantum Chem. (2019)

3461 Qi Luo, Yuxiang Bu, Intriguing electric field effect on magnetic spin couplings in dielectron clathrate hydrates, Int. J. Quantum Chem. (2019)

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)

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)

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)

3465 Chao Qin, Bing Yang, Wei Zhang, et al., Organochlorinated pesticides expedite the enzymatic degradation of DNA, Comm. Biol., 2, 81 (2019)


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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

3479 Yang Yang, Qian Zhang, Zong-Jie Guan, et al., Enantioselective Synthesis of Homochiral Au13 Nanoclusters and Their Chiroptical Activities, Inorg. Chem. (2019)

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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)

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)

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)

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)

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)

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)

3487 Aggregation behavior and non‐covalent functionalization of borofullerenes B28, B38, and B40: A density functional theory investigation, Int. J. Quantum Chem. (2019)

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)

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)

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)

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)

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)

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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)

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)

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)

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)

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)

3499 Guangyao Zhou, A Quantum Chemistry Study of the Chemical Bond (4), J. Adv. Phys. Chem., 8, 1 (2019)

3500 Sergey V.Bondarchuk, Impact sensitivity of aryl diazonium chlorides: Limitations of molecular and solid-state approach, J. Mol. Graph. Model., 89, 114 (2019)

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)

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)

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)

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)

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)

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)

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)

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)

3509 Pradeep R. Varadwaj, Arpita Varadwaj, Helder M. Marques, Halogen Bonding: A Halogen-Centered Noncovalent Interaction Yet to Be Understood, Inorganics, 7, 40 (2019)

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)

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)

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)

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)

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)

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)

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)

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)

3518 Naohiko Akasaka, Shintaro Ishida, Takeaki Iwamoto, Transformative Si8R8 Siliconoids, Inorganics, 6, 107 (2018)

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)

3520 Xueli Mu, Zhe Han, Chengbu Liu, Dongju Zhang, Mechanistic Insight into Formaldehyde-Blocked Lignin Condensation: a DFT Study, J. Phys. Chem. C (2019)

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)

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)

3523 Edward Khamitov, Elena Kuzmina, Vladimir Kolosnitsyn, On Sulfur Reduction Mechanism in Li-S Cells. Formation of Li2S8, ECS Meeting Abstract (2019)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

3537 Chen Guo, Chong Wang, A theoretical study on cage-like clusters (C12eTi6 and C12eTi62+) for dihydrogen storage, Int. J. Hyd. Energy (2019)

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)

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)

3540 Bingbing Tian, Ji Zheng, Chenxi Zhao, et al., Carbonyl-based polyimide and polyquinoneimide for potassium-ion batteries, J. Mater. Chem. A (2019)

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)

3542 Qingyuan Deng, Enbao Zhou, Yongwei Huang, et al., Chalcogen−substitution modulated supramolecular chirality and gas sensing properties in perylenediimides, Chem. Comm. (2019)

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)

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)!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)

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)

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)

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)

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)

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)

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)

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)

3553 Nikolay V. Tkachenko, Steve Scheiner, Optical Stability of 1,1′-Binaphthyl Derivatives, ACS Omega, 4, 6044 (2019)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

3567 S.M. Hosseini, A. Hosseinian, S. Aparicio, An experimental and theoretical study on 2-hydroxyethylammonium acetate ionic liquid, J. Mol. Liq. (2019)

3568 Rui Wei, Xiuting Chen, Yu Gong, Bidentate Sulfur Dioxide Complexes of Scandium, Yttrium, and Lanthanum Difluorides, Inorg. Chem. (2019)


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)

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)

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)

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)

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)

3575 Timothy M. Swager, Suchol Savagatrup, Vera Schroder, et al., SENSORS INCLUDING REDOX - ACTIVE SELECTOR COMPLEXES, United States Patent Application Publication (2018)

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)

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)

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)

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)

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)

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)

3582 Tianyi Yang, Qing Zeng, Gan Wang, Yidan Miao, Application of Arrow-Pushing in the Disproportionation of Halogen Oxoanions, University Chemistry, 34, 68 (2019)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

3593 Min Zhang, Jinfang Xu, Xinming Wang, The theoretical investigation on the properties of fluorine-substituted uracil, Comput. Theor. Chem., 1156, 43 (2019)

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)

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)

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)

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)

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)

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)

3600 Mohammad Zafar, Ramalakshmi Rongala, Alaka Nanda Pradhan, Mercapto-benzothiazolyl based ruthenium(ll) borate complexes: Synthesis and reactivity towards various phosphines, Dalton Trans. (2019)

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)

3602 Lei-Lei Gou, Kun Hu, Qian Yang, et al., Structurally diverse diterpenoids from Isodon ternifolius collected from three regions, Tetrahedron (2019)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

3613 Hui-Yan Zhao, Ling-Yan Ai, Hong-Man Ma, et al., B12@Mg20B12: A Stable Molecular Pentakis Dodecahedron, J. Phys. Chem. C (2019)

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)

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)

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)

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)

3618 Suoping Peng, Shaohui Zheng, A computational investigation on core‐expanded subphthalocyanines, Int. J. Quantum Chem. (2019)

3619 Anna K. Friesen, The complexation reaction of oxotitanium(IV) tetraphenylporphyrin with benzoyl peroxide: a DFT study, Theor. Chem. Acc., 138, 54 (2019)

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)

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)

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)

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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)

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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)

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)

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)

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)

3630 G Naaresh Reddy, Rakesh Parida, Puru Jena, et al., Superhalogens as Building Blocks of Super Lewis Acids, ChemPhysChem (2019)

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)

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)

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)

3634 Ivaylo Tankov Rumyana Yankova, Mechanistic investigation of molecular geometry, intermolecular interactions and spectroscopic properties of pyridinium nitrate, Spectrochim. Acta A (2019)

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)

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)

3637 Fatemeh Mollaamin, Methamphetamine causes the exhilaration in the brain by dumping dopamine, Biointer. Res. Appl. Chem. (2019)

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)

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)

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)

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)

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)

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)

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)

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3646 al., Explaining the interactions between metaldehyde and acidic surface groups of activated carbon under different pH conditions, J. Mol. Graph. Model. (2019)

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3648 Chan Zou, Chunbo Wang, Yue Zhang, Huimin Liu, Effect of CO2 in flue gas on arsenic adsorption over carbonaceous surface, Energy Fuels (2019)

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)

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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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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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)

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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)

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)

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)

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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)!divAbstract

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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)

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)

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)

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)

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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)

3687 Fanrong Yang, Jiguang Du, Gang Jiang, Th doped carbon clusters ThCn (n=1-7): Stability and bonding natures, Comput. Theor. Chem. (2019)

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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)

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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)

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)

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)

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)

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)

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)

3697 Mojtaba Rezaeian, Mohammad Izadyar, Theoretical study on ionic liquids based on DBUH+: Molecular engineering and hydrogen bond evaluation, Int. J. Quantum Chem. (2019)

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)

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)

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)

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)

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)

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)

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)

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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)

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)

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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)

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)

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)

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)

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)

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)

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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)

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3720 Svatopluk Zeman, Ning Liu, Ahmed K. Hussein, The role of crystal lattice free volume in nitramine detonation, Def. Technol. (2019)

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)

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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)

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)

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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)

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)

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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)

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)

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)

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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)

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)

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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)

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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)

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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)

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)

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)

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)

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)

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)

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)

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)

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)

3769 Lijuan Yan, Face-Sharing Homo- and Hetero-Bitetrahexahedral Superatomic Molecules M1M2@Li20 (M1/M2 = Ti and W), J. Phys. Chem. A (2019)

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)

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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)

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)

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)

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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)

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)

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)

3781 Rubén Laplaza, Victor Polo, Julia Contreras-García, Localizing Electron Density Errors in Density Functional Theory, ChemRxiv (2019)

3782 H.-K. Kim, K. Jeong, H.-R. Cho, et al., Spectroscopic speciation of aqueous Am(III)–oxalate complexes, Dalton Trans. (2019)

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3784 Farideh Pahlavan, Shahrzad Hosseinnezhad, Alireza Samieadel, Fused Aromatics to Restore Molecular Packing of Aged Bituminous Materials, Ind. Eng. Chem. Res. (2019)

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)

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)

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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)

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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)

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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)

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)

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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)

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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)

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)

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)

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)

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)

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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)

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)

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)

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)

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)

3821 Wenshuai Dai, Zhe Zhang, Yikui Du, Modulation of Conformational Preferences of Heteroaromatic Ethers and Amides through Protonation and Ionization: Charge Effect, ChemistryOPEN (2019)

3822 Shahnaz S. Rohman, Chayanika Kashyap, Sabnam S. Ullah, et al., Revisiting ultra-weak metal-metal bonding, Chem. Phys. Lett., 730, 411 (2019)

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)

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)!divAbstract

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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)

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)

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)

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)

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)

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)

3832 Xim Bokhimi, Atomic and Electronic Properties of a 155 H2S Cluster under Pressure, ACS Omega, 4, 10524 (2019)

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)

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)

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)

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)

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)

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)

3839 Xue Sheng, Chao Qin, Bing Yang, et al., Metal cation saturation on montmorillonites facilitates the adsorption of DNA via cation bridging, Chemosphere (2019)

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)

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)

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)

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)

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)

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)

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)