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5651 Shi-Xiong Li, Zheng-Ping Zhang, Zheng-Wen Long, De-Liang Chen, Structures, Electronic, and Spectral Properties of Doped Boron Clusters MB120/– (M = Li, Na, and K), ACS Omega (2020)

5652 Endong Wang, Wen Wu Xu, Beien Zhu, Yi Gao, Understanding the Chemical Insights of Staple Motifs of Thiolate‐Protected Gold Nanoclusters, Small (2020)

5653 Chao Yuan, Yao Zhou, Yujie Zhu, et al., Polymer/molecular semiconductor all-organic composites for high-temperature dielectric energy storage, Nat. Commun., 11, 3919 (2020)

5654 Juan Li, Lei Zheng, Rongmei Wang, et al., Synergistic Combination of Sodium Aescinate-Stabilized, Polymer-Free, Twin-Like Nanoparticles to Reverse Paclitaxel Resistance, Int. J. Nanomed. (2020)

5655 Xue Yin, Li-Long Luo, Hui Li, et al., Theoretical insights on Type I/II photoreactions of potential Zn(II) polypyridyl photosensitizers for two-photon photodynamic therapy, Spectrochim. Acta A (2020)

5656 Liu Jie, Fan Jianzhong, Zhang Kai,et al., Perspective for aggregation-induced delayed fluorescence mechanism: A QM/MM study, Chin. Phys. B (2020)

5657 Qianqian Li, Rongfang Chen, Wensheng Xia, Huilin Wan, Density functional theory study on the C—H bond activation of methane by Pd doped CeO2 cluster, J. Xiamen Univ. (2020)

5658 Si Li, Taobo Huang, Penghui Du, et al., Photocatalytic transformation fate and toxicity of ciprofloxacin related to dissociation species: Experimental and theoretical evidences, Water Res. (2020)

5659 Xiangyun Zhang, Yuzhu Liu, Xinyu Ma, et al., Tuning the optical properties of (TiO2)2 via the electric field, Optik (2020)

5660 Khanh B. Vu, Truong Le Phuc Nhi, Van V.Vu, SonTung Ngo, How do magnetic, structural, and electronic criteria of aromaticity relate to HOMO – LUMO gap? An evaluation for graphene quantum dot and its derivatives, Chem. Phys. (2020)

5661 Mahdi Ghadiri, Mohammad Ghashghaee, Mehdi Ghambarian, Defective phosphorene for highly efficient formaldehyde detection: Periodic density functional calculations, Phys. Lett. A (2020)

5662 Yu Zhang, Xiao-Yun Zhao, Miao Yan, Si-Dian Li, From inverse sandwich Ta2B7+ and Ta2B8 to spherical trihedral Ta3B12−: prediction of the smallest metallo-borospherene, RSC Adv., 10, 29320 (2020)

5663 K. Venil, A. Lakshmi, V. Balachandran, et al., FT-IR and FT-Raman investigation, quantum chemical analysis and molecular docking studies of 5-(4-Propan-2-yl)benzylidene)-2-[3-(4-chlorophenyl)-5[4-(propan-2-yl)phenyl-4,5-dihydro-1H-pyrazol-1-yl]-1,3-thiazol-4(5H)-one, J. Mol. Struct. (2020)

5664 Qing Zhang, Yuanyuan Li, Zexing Cao, Oxygen migration and optical properties of the coronene oxides and their persulfurated derivatives: Insight into the electric field effect and the oxygen-site dependence, Phys. Chem. Chem. Phys. (2020)

5665 Xiulin An, Jianqu Han, Influence of alkali substituents on the strength, properties, and nature of tetrel bond between TH3F and pyridine, J. Mol. Model., 26, 224 (2020)

5666 Xinying Li, Theoretical investigation on interactions between coinage-metal and IIIA-atom, J. Mol. Model., 26, 227 (2020)

5667 Yuchen Zhang, Kai Zhang, Yuying Ma, et al., Tunable lifetime and efficiency for room temperature phosphorescent liquid by modulating the length and number of alkyl chain, Phys. Chem. Chem. Phys. (2020)

5668 Jinpeng Zhang, Hongfeng Gao, Nini Yuan, et al., Insights into the intrinsic interaction between series of C1 molecules and surface of NiO oxygen carriers involved in chemical looping processes, Chin. J. Chem. Eng. (2020)

5669 Yun Wang, Lihua Kang, Selective hydrogenation of acetylene catalyzed by nickel and nitrogen-doped C34: A density functional theory study, Chem. Phys. Lett., 757, 137871 (2020)

5670 Xiaojun Wei, Xiaodan Huang, Yan Zeng, et al., Longer and Stronger: Improving Persistent Luminescence in Size-Tuned Zinc Gallate Nanoparticles by Alcohol-Mediated Chromium Doping, ACS Nano (2020)

5671 Xiao Zhang, Yang Wang, Meng Gu, et al., Molecular engineering of dispersed nickel phthalocyanines on carbon nanotubes for selective CO2 reduction, Nature Energy (2020)

5672 Mahdi Ghadiri, Mohammad Ghashghaee, Mehdi Ghambarian, Influence of NiO decoration on adsorption capabilities of black phosphorus monolayer toward nitrogen dioxide: periodic DFT calculations, Mol. Simulat. (2020)

5673 Juganta K Roy, Supratik Kar, Jerzy Leszczynski, Revealing the Photophysical Mechanism of N,N′-diphenyl-aniline based Sensitizers with D–D––A Framework: Theoretical Insights, ACS Sustainable Chem. Eng. (2020)

5674 T. Pooventhiran, Utsab Bhattacharyya, D. Jagadeeswara Rao, et al., Detailed spectra, electronic properties, qualitative non-covalent interaction analysis, solvatochromism, docking and molecular dynamics simulations in different solvent atmosphere of cenobamate, Struct. Chem. (2020)

5675 Swaroop Chandra, B Suryaprasad, Nagarajan Ramanathan, Sundararajan Kalyanasundaram, Dominance of Unique P…π Phosphorus Bonding with π donors: Evidence Using Matrix Isolation Infrared Spectroscopy and Computational Methodology, Phys. Chem. Chem. Phys. (2020)

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5677 Yoan Hidalgo‐Rosa, Manuel A. Treto‐Suárez, Eduardo Schott, Sensing mechanism elucidation of a chemosensor based on a metal‐organic framework selective to explosive aromatic compounds, Int. J. Quantum Chem. (2020)

5678 Shizhuo Hu, Yi Wang, Wenjun Zhou, et al., Dielectric Properties of CF3SO2F/N2 and CF3SO2F/CO2 Mixtures as a Substitute to SF6, Ind. Eng. Chem. Res. (2020)

5679 Mohammad Azam, Saud I.Al-Resayes, Agata Trzesowska-Kruszynska, et al., Dinuclear uranyl coordination compound: Structural investigations and selective fluorescence sensing properties, Polyhedron (2020)

5680 Rongchuan Su, Yuyao Zhao, Feng Yang, et al., Triazolotriazine-based thermally activated delayed fluorescence materials for highly efficient fluorescent organic light-emitting diodes (TSF-OLEDs), Sci. Bull. (2020)

5681 Zhefu Wu, Li Dongsheng, Guangming Yan, et al., Heat-resistant and shape-memory metallo-supramolecules with simultaneously switchable fluorescence behavior supported by tridentate N3 group, Polymer (2020)

5682 Cheng Liu, Dongdong Zhang, Lian Duan, A novel anthracene derivative with an asymmetric structure as an electron transport material for stable Rec. 2020 blue organic light-emitting diodes, Int. Inform. Display (2020)

5683 Yuliang Wu, Xiaoyu Jin, Yang Liu, et al., Facile synthesis of solar light-driven Z-scheme Ag2CO3/TNS-001 photocatalyst for the effective degradation of naproxen: mechanisms and degradation pathways, Sep. Purif. Technol. (2020)

5684 K. Abbiche, H. Mohammad-Salim, M. Salah, et al., Insights into the mechanism and regiochemistry of the 1,3-dipolar cycloaddition reaction between benzaldehyde and diazomethane, Theor. Chem. Acc., 139, 148 (2020)

5685 Xu Lian, Zhirui Ma, Zhonghan Zhang, et al., An in-situ spectroscopy investigation of alkali metal interaction mechanism with the imide functional group, Nano Res. (2020)

5686 Teng-Fei He, Ai-Min Ren, Yuan-Nan Chen, et al., Molecular-Level Insight of Cu(I) Complexes with the 7,8-Bis(diphenylphosphino)-7,8-dicarba-nido-undecaborate Ligand as a Thermally Activated Delayed Fluorescence Emitter: Luminescent Mechanism and Design Strategy, Inorg. Chem. (2020)

5687 Alex N. Manin, Ksenia V. Drozd, Artem Olegovich Surov, et al., Identification of previously unreported co-crystal form of acetazolamide: a combination of multiple experimental and virtual screening methods, Phys. Chem. Chem. Phys. (2020)

5688 Zhu-Zhu Sun, Mengyao Hao, Shuai Feng, et al., Boosting performance of D-A-D type hole-transporting materials for perovskite solar cells via tuning the acceptor group, New J. Chem. (2020)

5689 Maria Khrenova, Vladimir G. Tsirelson, Alexander Nemukhin, Dynamical properties of enzyme-substrate complexes disclose substrate specificity of the SARS-CoV-2 main protease as characterized by the electron density descriptors, Phys. Chem. Chem. Phys. (2020)

5690 Qingqing Yang, Xin Yao, Xin Yang, Influence of N-Base and O-Base Hybridization on Triel Bonds, ACS Omega (2020)

5691 Arturo Espinosa Ferao, Antonio García Alcaraz, Salvador Zaragoza Noguera, Rainer Streubel, Terminal Phosphinidene Complex Adducts with Neutral and Anionic O-Donors and Halides and the Search for a Differentiating Bonding Descriptor, Inorg. Chem. (2020)

5692 Stefan Jungen, Eno Paenurk, Peter Chen, Synthesis, Spectroscopic, and Structural Characterization of Organyl Disulfanides and a Tetrasulfanide, Inorg. Chem. (2020)

5693 Jing Li, Xiao-Ni Han, He-Ye Zhou, et al., Helic[1]triptycene[3]arene: Synthesis, Complexation and Formation of [2]Rotaxane Shuttle, J. Org. Chem. (2020)

5694 Irfan Yousaf, Rasheed Ahmad Khera, Javed Iqbal, et al., Isatin-derived non-fullerene acceptors for efficient organic solar cells, Mat. Sci. Semicon. Proc., 121, 105345 (2020)

5695 Olivia Hull, David B Lingerfelt, Xiaosong Li, Christine M. Aikens, Electronic Structure and Nonadiabatic Dynamics of Atomic Silver Nanowire-N2 Systems, J. Phys. Chem. C (2020)

5696 Sourav Saha Roy, Sabyasachi Roy Chowdhury, Sabyashachi Mishra, Sanjib Kumar Patra, Role of Substituents at 3‐position of Thienylethynyl Spacer on Electronic Properties in Diruthenium(II) Organometallic Wire‐like Complexes, Chem. Asian J. (2020)

5697 Xiao Zhang, Qin Yang, Yunhe Lang, et al., The Rationale of 3,3’,5,5’-Tetramethylbenzidine (TMB) as the Chromogenic Substrate in Colorimetric Analysis, Anal. Chem. (2020)

5698 Luis Sanhueza, Diego Cortés‐Arriagada, Ramiro Díaz, et al., Effect on the aromaticity of heterocyclic ligands by coordination with ruthenium electron‐withdrawing metal centers, Int. J. Quantum Chem. (2020)

5699 Mohammad Izadyar, Mojtaba Rezaeian, Alexey Victorov, Theoretical Study on the Absorption of Carbon dioxide by DBU-based Ionic Liquids, Phys. Chem. Chem. Phys. (2020)

5700 Jean Moto Ongagna, Aymard Didier Tamafo Fouegue, Baruch Ateba Amana, et al., B3LYP, M06 and B3PW91 DFT assignment of nd8 metal-bis-(N-heterocyclic carbene) complexes, J. Mol. Model., 26, 246 (2020)

5701 Huigang Wang, Hang Xu, Qiuna Liu, Xuming Zheng, The noncoincidence phenomenon of acetonylacetone C[double bond, length as m-dash]O stretching in a binary mixture and the aggregation-induced split theory, RSC Adv., 10, 30982 (2020)

5702 Sofian Gatfaoui, Noureddine Issaoui, Thierry Roisnel, Houda Marouani, Synthesis, experimental and computational study of a non-centrosymmetric material 3-methylbenzylammonium trioxonitrate, J. Mol. Struct., 1225, 129132 (2021)

5703 Shuang Ni, Feng-Yang Bai, Xiumei Pan, Can nitrous acid contribute to atmospheric new particle formation from nitric acid and water? New J. Chem. (2020)

5704 Abutaleb Alinejad, Heidar Raissi, Hassan Hashemzadeh, Development and evaluation of a pH-responsive and water-soluble drug delivery system based on smart polymer coating of graphene nanosheets: an in silico study, RSC Adv., 10, 31106 (2020)

5705 Jiaqi Tian, Gaobo Wang, Zheng-Hang Qi, Jing Ma, Ligand Effects of BrettPhos and RuPhos on Rate-Limiting Steps in Buchwald–Hartwig Amination Reaction Due to the Modulation of Steric Hindrance and Electronic Structure, ACS Omega (2020)

5706 Yasir Altaf, Muhammad Yar, Muhammad Ali Hashmi, Main-group metal cyclophane complexes with high coordination numbers, RSC Adv., 10, 30796 (2020)

5707 Yujun Li, Naixia Lv, Chao Wang, et al., Theoretical Prediction of F-Doped Hexagonal Boron Nitride: A Promising Strategy to Enhance the Capacity of Adsorptive Desulfurization, J. Mol. Graph. Model. (2020)

5708 Mahmoud A. A. Ibrahim, Nayra A. M. Moussa, Unconventional Type III Halogen···Halogen Interactions: A Quantum Mechanical Elucidation of σ-Hole···σ-Hole and Di-σ-Hole Interactions, ACS Omega (2020)

5709 Shuang Deng, Chenxi Qu, Yinchun Jiao, et al., Insights into 2-Indolylmethanol-Involved Cycloadditions: Origins of the Regioselectivity and Enantioselectivity, J. Org. Chem. (2020)

5710 Steve Scheiner, The F-Halogen Bond: Conditions for its Existence, J. Phys. Chem. A (2020)

5711 Stephanie Boer, Li-Juan Yu, Tobias Gene, What’s in an Atom? a Comparison of Carbon and Silicon-Centered Amidinium···carboxylate Frameworks, ChemRxiv (2020)

5712 S. Christopher Jeyaseelan, A. Milton Franklin Benial, Spectroscopic characterization, DFT studies, molecular docking and cytotoxic evaluation of 4‐nitro‐indole‐3‐carboxaldehyde: A potent lung cancer agent, J. Mol. Recognit. (2020)

5713 Feiyan Li, Muzhen Li, Jianzhong Fan, et al., Theoretical Study on Thermally Activated Delayed Fluorescence Emitters in White Organic Light-emitting Diodes: Emission Mechanism and Molecular Design, J. Phys. Chem. A (2020)

5714 Mahmoud A. A. Ibrahim, Ebtisam M. Z. Telb, σ-Hole and Lone-Pair Hole Interactions in Chalcogen-Containing Complexes: A Comparative Study, ACS Omega (2020)

5715 Yunsheng Xue, Yunping Liu, Yuxin Xie, Antioxidant activity and mechanism of dihydrochalcone C-glycosides: Effects of C-glycosylation and hydroxyl groups, Phytochem., 179, 112393 (2020)

5716 Gourhari Jana, Pratim K. Chattaraj, Effect of substitution on the bonding in He dimer confined within dodecahedrane: A computational study, J. Comput. Chem. (2020)

5717 Klamm, Bonnie Ellen, Exploring the f-Block through Non-aqueous Coordination Chemistry, Dissertation of The Florida State University (2020)

5718 Yong Huang, Shasha Liu, Yishuang Wu, et al., Volatile-char interactions during biomass pyrolysis: Contribution of amino group on graphitized carbon nanotube to xylose evolution based on experimental and theoretical studies, Fuel, 282, 118921 (2020)

5719 Wei Wu, Yang Yang, Bijia Wang, et al., The effect of the degree of substitution on the solubility of cellulose acetoacetates in water: A molecular dynamics simulation and density functional theory study, Carbohyd. Res., 496, 108134 (2020)

5720 Ruize Sun, Guangqian Luo, Xian Li, et al., Theoretical Research on Role of Sulfur Allotropes on Activated Carbon Surface in Adsorbing Elemental Mercury, Chem. Eng. J. (2020)

5721 Alberto Gutiérrez, Mert Atilhan, Santiago Aparicio, Behavior of Antibiotics in Natural Deep Eutectic Solvents, J. Chem. Eng. Data (2020)

5722 Jie Chen, Siyuan Liu, Meng Li, et al., A density functional theory and information-theoretic approach study of chiral molecules in external electric fields, Chem. Phys. Lett., 757, 137858 (2020)

5723 Yan-Zhen Zheng, Yu Zhou, Geng Deng, et al., Structures and non-covalent interaction behaviours of binary systems containing the ionic liquid 1-(2’-hydroxylethyl)-3-methylimidazolium bis(trifluoromethylsulfonyl)imide and chloroform, Spectrochim. Acta A (2020)

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5725 Sijia Gao, Mujie Huang, Zhe Sun, et al., A new mixed-ligand lanthanum(III) complex with salicylic acid and 1,10-phenanthroline: Synthesis, characterization, antibacterial activity, and underlying mechanism, J. Mol. Struct., 1225, 129096 (2021)

5726 Xin Lu, Fengyun Wang, Wu Lei, Mingzhu Xia, The synthesis and modification of highly fluorescent carbon quantum dots for reversible detection of water‐soluble phosphonate‐HEDP by fluorescence spectroscopy, Lumin. (2020)

5727 Liangjie Wang, Xianghua Wen, Juan Li, et al., Roles of defects and linker exchange in phosphate adsorption on UiO-66 type metal organic frameworks: Influence of phosphate concentration, Chem. Eng. J. (2020)

5728 Basudeb Dutta, Sourav Ranjan Ghosh, Apurba Ray, et al., Stabilization of Cyclic Water Tetramer and Dimer in the Crystal Host of 2D Coordination Networks: Electrical Conductivity and Dielectric Studies, New J. Chem. (2020)

5729 M. Rezaei–Sameti, M. Nourian, Interaction of hydrogen sulfide with the pristine and B&N-doped beryllium oxide nanotube: DFT study, J. Sulfur. Chem. (2020)

5730 Evgenia D. Voronova, Igor E. Golub, Alexander Pavlov, et al., Dichotomous Si–H Bond Activation by Alkoxide and Alcohol in Base-Catalyzed Dehydrocoupling of Silanes, Inorg. Chem. (2020)

5731 Zijie Qiu, Sobi Asako, Yunbin Hu, et al., Negatively Curved Nanographene with Heptagonal and [5]Helicene Units, J. Am. Chem. Soc. (2020)

5732 Pavan Mandapati, Jason D. Braun, Issiah B. Lozada, et al., Deep-Red Luminescence from Platinum(II) Complexes of N^N–^N-Amido Ligands with Benzannulated N-Heterocyclic Donor Arms, Inorg. Chem. (2020)

5733 Ortiz, Dyson-orbital concepts for description of electrons in molecules, J. Chem. Phys., 153, 070902 (2020)

5734 TUUVA KASTINEN, Molecular Level Understanding of Conjugated Organic Solar Cell Materials - a Computational Study, Tampere University Dissertations (2020)

5735 Nabil Al-Zaqri, T. Pooventhiran, Ali Alsalme, et al., Structural and physico-chemical evaluation of melatonin and its solution-state excited properties, with emphasis on its binding with novel coronavirus proteins, J. Mol. Liq. (2020)

5736 Bin Jiang, Shuai Hou, Luhong Zhang, et al., Ether-linked diamine carboxylate ionic liquid aqueous solution for efficient absorption of SO2, Ind. Eng. Chem. Res. (2020)

5737 Xiao Luo, Yunfan Yang, Yongqing Li, Theoretical insights into ESIPT mechanism of the two protons system BH-BA in dichloromethane solution, J. Mol. Liq. (2020)

5738 Elambalassery G. Jayasree, Chinthu Sukumar, Suseeladevi Asha, A theoretical insight into the reducing properties of bicyclic dithia hydrocarbons and hetero-bicyclic dithiolopyrrolone compounds with rotation-restricted planar disulfide linkage, Struct. Chem. (2020)

5739 J.Priscilla, D.Arul Dhas, I.Hubert Joe, S.Balachandran, Spectroscopic, quantum chemical, hydrogen bonding, reduced density gradient analysis and anti-inflammatory activity study on piper amide alkaloid piperine and wisanine, J. Mol. Struct. (2020)

5740 Adam Jaroš, Cina Foroutan-Nejad, Michal Straka, From π Bonds without σ Bonds to the Longest Metal–Metal Bond Ever: A Survey on Actinide–Actinide Bonding in Fullerenes, Inorg. Chem. (2020)

5741 Guang-Bin Shen, Li Xie, Hao-Yun Yu, et al., Theoretical investigation on the nature of 4-substituted Hantzsch esters as alkylation agents, RSC Adv., 10, 31425 (2020)

5742 Yuwen Hub, Tuzhi Xiong, M.-Sadeeq Jie Tang Balogun, Enhanced Metallicity Boosts Hydrogen Evolution Capability of Dual-Bimetallic Ni-Fe Nitride Nanoparticles, Mater. Today Phys. (2020)

5743 Dhritabrata Pal, Sumit Kumar Agrawal, Amrita Chakraborty, Shamik Chakraborty, Competition between hydrogen bond and halogen bond in [CH3OH-CCl4] complex: A matrix isolation IR spectroscopy and computational study, Phys. Chem. Chem. Phys. (2020)

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5745 Lucas Frédéric, Alaric Desmarchelier, Romain Plais, et al., Maximiz-ing Chiral Perturbation on Thermally Activated Delayed Fluorescence Emitters and Elaboration ofthe First Top-Emission Circularly Polarized OLED. Advanced Functional Materials, Wiley (2020)

5746 Solmaz Abdolahi Joneghani, Zeinab Biglari, Alireza Gholipour, Alkali Metal Doping for Enhancement of Nonlinear Optical Properties of Dicyclopenta[4,3,2,1-ghi:4′,3′,2′,1′-pqr]perylene: A New Bowl-Shaped Fragment of Fullerene C70, J. Inorg. Organomet. P. (2020)

5747 Wenlei Qin, Zhuang Lin, Huiyu Dong, et al., Kinetic and mechanistic insights into the abatement of clofibric acid by integrated UV/ozone/peroxydisulfate process: A modeling and theoretical study, Water Res. (2020)

5748 Yafei Luo, Zheng Huang, Zhong-Zhu Chen, et al., Strategy Used to Control Mechanism of Homogeneous Alkyne/Olefin Hydrogenation: AIMD Simulations and DFT Calculations, J. Org. Chem. (2020)

5749 Gui-Duo Jiang, Li-Hui Mou, Jiao-Jiao Chen, et al., Reactivity of Neutral Tantalum Sulfide Clusters Ta3Sn (n = 0–4) with N2, J. Phys. Chem. A (2020)

5750 Aliakbar Ahmadi, Mohamad Z. Kassaee, Mojgan Ayoubi‐Chianeh, Alireza Fattahi, Gold at crossroads of radical generation and scavenging at density functional theory level: Nitrogen and oxygen free radicals versus their precursors in the face of nanogold, J. Phys. Org. Chem. (2020)

5751 Paul Pozo-Guerron, Luis E.Seijas, Jose Luis Burgos, A topological study of the haxacoordinated carbon in the pentagonal-pyramidal benzene and hexamethylbenzene dications, Chem. Phys. Lett. (2020)

5752 K. Arulaabaranam, G. Mani, S. Muthu, Computational assessment on wave function (ELF, LOL) analysis, molecular confirmation and molecular docking explores on 2-(5-Amino-2- Methylanilino)-4-(3-pyridyl) pyrimidine, Chem. Data Collect. (2020)

5753 Mohammad Razmkhah, Saber Moghadam, Mahdi Pourafshari Chenar, Fatemeh Moosavi, Potential of diamines for absorption of SO2: Effect of methanol group, J. Mol. Liq. (2020)

5754 Maxim S. Likhanov, Valeriy Yu. Verchenko, et al., Electron-Precise Semiconducting ReGa2Ge: Extending the IrIn3 Structure Type to Group 7 of the Periodic Table, Inorg. Chem. (2020)

5755 Yi Wang, Ge Guo, Jialin Gao, et al., Highly Bright and Color Tunable Carbon Dots:Multicenter-Emitting Fluorescence and Dynamics Monitoring Oxidative Stress in Vivo, Chem. Mater. (2020)

5756 Haigang Zhang, Chengji Zhao, Hui Na, A Modified 3D-QSAR Model Based on Ideal Point Method and Its Application in the Molecular Modification of Plasticizers with Flame Retardancy and Eco-Friendliness, Polymers, 12, 1942 (2020)

5757 J. F. Van der Maelen, M. Ceroni, J. Ruiz, The X-ray constrained wavefunction of the [Mn(CO)4{(C6H5)2P-S-C(Br2)-P(C6H5)2}]Br complex: a theoretical and experimental study of dihalogen bonds and other noncovalent interactions, Acta Cryst. B76 (2020)

5758 Muhammad Yara, Muhammad Ali Hashmi, Khurshid Ayub, The C2N surface as a highly selective sensor for the detection of nitrogen iodide from a mixture of NX3 (X = Cl, Br, I) explosives, RSC Adv., 10, 31997 (2020)

5759 Yinge Bai, Shaojuan Zeng, Lu Bai, et al., Highly efficient dehydration from ethyl acetate with strong hydrophilic ionic liquids, Ind. Eng. Chem. Res. (2020)

5760 Teng Teng, Kai Li, Gang Cheng, et al., Lighting Silver(I) Complexes for Solution-Processed Organic Light-Emitting Diodes and Biological Applications via Thermally Activated Delayed Fluorescence, Inorg. Chem. (2020)

5761 Krishnan Sarojini Devia, Palaniappan Subramani, Namadevan Sundaraganesan, et al., Synthesis, spectra, electronic structure, molecular docking and cytotoxicity investigation on 2-(piperidin-1-ylmethyl)-isoindoline-1,3-dione – A Mannich base system, J. Mol. Struct. (2020)

5762 Palanisamy Rajakannu, Hyung Suk Kim, Woochan Lee, et al., Naphthalene Benzimidazole Based Neutral Ir(III) Emitters for Deep Red Organic Light-Emitting Diodes, Inorg. Chem. (2020)

5763 Xiangyang Liu, Ziwen Li, Wei-Hai Fang, Ganglong Cui, Nonadiabatic Exciton and Charge Separation Dynamics at Interfaces of Zinc Phthalocyanine and Fullerene: Orientation Does Matter, J. Phys. Chem. A (2020)

5764 Hossein Sabet‐sarvestani, Mohammad Izadyar, Hossein Eshghi, Molecular electrostatic potential at nuclear position as a new concept in evaluation of the substitution effects of intramolecular B/N frustrated Lewis pairs in H2 splitting and CO2 reduction, Int. J. Quantum Chem. (2020)

5765 Yuanyuan Huang, Chenshu Dai, Jun Zhu, Adaptive σ‐Aromaticity in an Unsaturated Three‐Membered Ring, Chem. Asian J. (2020)

5766 Yidan Liu, Yizhong Yuan, Xiaohui Tian, Jinyu Sun, Theoretical investigation on reverse intersystem crossing from upper triplet to lowest singlet: A “hot exciton” path for blue fluorescent OLEDs, Int. J. Quantum Chem. (2020)

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5768 Yuhang Jiang, Edoardo Jun Mattioli, Matteo Calvaresi, Zhiyong Wang, Theoretical design of an ultrafast supramolecular rotor composed of carbon nano-rings, Chem. Commun. (2020)

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5771 Xiaobin Bing, Zenghui Wang, Feng Wei, et al., Separation of m-Cresol from Coal Tar Model Oil Using Propylamine-Based Ionic Liquids: Extraction and Interaction Mechanism Exploration, ACS Omega (2020)

5772 Lin Ma, Yue Yu, Siqi Duan, et al., Enhanced solid-state photoluminescence and fluorescence spectral behaviors for an ESIPT molecule: An experimental and theoretical investigation, J. Mol. Liq. (2020)

5773 Lei Tan, Yongxian Li, Fenfang Deng, et al., Highly sensitive determination of amanita toxins in biological samples using β-cyclodextrin collaborated molecularly imprinted polymers coupled with ultra-high performance liquid chromatography tandem mass spectrometry, J. Chromat. A (2020)

5774 Xin Li, Wanling Shen, Han Sun, et al., Theoretical studies on carbon dioxide adsorption in cation-exchanged molecular sieves, RSC Adv., 10, 32241 (2020)

5775 Shancheng Feng, Xinghai Shen, Supramolecular assembly of ionic liquid induced by UO22+: a strategy for selective extraction-precipitation, Radiochim. Acta (2020)

5776 Wanqiu Liu, Ziming Zhao, Tianyu Li, et al., A high potential biphenol derivative cathode: toward a highly stable air-insensitive aqueous organic flow battery, Sci. Bull. (2020)

5777 Chen Zhong, He Zhao, Qingzhen Han, et al., Coupling-oxidation process promoted ring-opening degradation of 2-mecapto-5-methyl-1,3,4-thiadizaole in wastewater, Water Res. (2020)

5778 Yin-Feng Wang, Xiu-Guang Yi, Tian Qin, et al., Electric Field Induced Intra-Molecular Self-Redox: Superalkali Li3N3Mg as Candidate for NLO Molecular Switches, Phys. Chem. Chem. Phys. (2020)

5779 Panaghiotis Karamanis, Nicolás Otero, Demetrios Xenides, et al., From Pyridine Adduct of Borabenzene to (in)finite Graphene Architectures Functionalized with N→B Dative Bonds. Prototype Systems of Strong One and Two Photon Quantum Transitions Triggering Large Nonlinear Optical Responses, J. Phys. Chem. C (2020)

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5781 Guijie Li, Jianbing Zheng, Xiangdong Zhao, et al., Tuning the Excited State of Tetradentate Pd(II) Complexes for Highly Efficient Deep-Blue Phosphorescent Materials, Inorg. Chem. (2020)

5782 Yuhan Li, Zongjie Sun, Dongyu Liu, et al., Bacterial cellulose composite solid polymer electrolyte with high tensile strength and lithium dendrite inhibition for long life battery, Energ. Environ. Mater. (2020)

5783 Sidi Zhu, Muhammad Asim Khan, Fengyun Wang, et al., Exploration of adsorption mechanism of 2-phosphonobutane-1,2,4-tricarboxylic acid onto kaolinite and montmorillonite via batch experiment and theoretical studies, J. Harzard. Mater. (2020)

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5785 Haihua Xu, Sidi Zhu, Mingzhu Xia, Fengyun Wang, Rapid and efficient removal of diclofenac sodium from aqueous solution via ternary core-shell CS@PANI@LDH composite: experimental and adsorption mechanism study, J. Harzard. Mater. (2020)

5786 Palanivel Sathishkumar, Zhaofa Li, Raji Govindan, et al., Zinc oxide-quercetin nanocomposite as a smart nano-drug delivery system: molecular-level interaction studies, Appl. Surf. Sci. (2020)

5787 Masthan Thamim, Krishnan Thirumoorthy, Chiral discrimination in a mutated IDH enzymatic reaction in cancer: a computational perspective, Eur. Biophys. J. (2020)

5788 Siyuan Fang, Yun Hang Hu, Cyclo[18]carbon as an Ultra-Elastic Molecular O-Ring with Unique Mechanical Properties, Carbon (2020)

5789 Yan Li, Zhilin Li, Zhiqiang Zhang, A computational study on NHC-Catalyzed [3+4] annulation between isatin-derived enal and aurone-derived azadiene: Insights into mechanism and stereoselectivity, Mol. Catal., 496, 111183 (2020)

5790 Anjani Kumar Pandey, Mohammad Usman, Sankar Prasad Rath, Hg···Hg···Hg Interaction Stabilizes Unusual Trinuclear Double Sandwich Structure of Mercury(II) Porphyrins, Inorg. Chem. (2020)

5791 Mingkang Sun, Eric Gottlieb, Rui Yuan, et al., Polyene-Free Photoluminescent Polymers via Hydrothermal Hydrolysis of Polyacrylonitrile in Neutral Water, ACS Macro. Lett., 9, 1403 (2020)

5792 Yang Zhou, Zhilin Yang, Tong Wei, A Density Functional Theory Study toward Ring-Opening Reaction Mechanisms of 2,4,6-Trinitrotoluene’s Meisenheimer Complex for the Biodegradation of Old Yellow Enzyme Flavoprotein Reductase, ACS Omega (2020)

5793 Samaneh Bagheri Novir, Mohammad Reza Aram, A quantum study on novel azo-dyes containing a fullerene C60 unit as a smart material for optoelectronic applications, J. Mol. Model., 26, 258 (2020)

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5795 Su-Qin Zhou, Qi-Ying Xia, Li-Xiao Kong, et al., Theoretical Study of Effects of Anchoring Groups on Photovoltaic Properties of a Triarylamine-Based p-Type Sensitizer, ACS Omega (2020)

5796 Muhammad Usman Khan, Muhammad Khalid, Muhammad Nadeem Arshad, et al., Designing Star-Shaped Subphthalocyanine-Based Acceptor Materials with Promising Photovoltaic Parameters for Non-fullerene Solar Cells, ACS Omega (2020)

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5805 Adil A.Gobouri, Tariq Altalhi, Hayfa Hmoud Alkhaldi, Orthogonal hydrogen and halogen bonding facilitate intermolecular charge transfer between barbaturic acid and molecular halogens over g-C3N4 nanosheet: A comparative experimental and DFT calculations, J. Mol. Struct., 1223, 129211 (2020)

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5808 Tian Lu, Qinxue Chen, Ultrastrong regulation effect of electric field on cyclo[18]carbon: Phenomenon and essence, ChemRxiv (2020)

5809 Aymard Didier Tamafo Fouegue, Jean Hubert Nono, Nyiang Kennet Nkungli, Julius Numbonui Ghogomu, A theoretical study of the structural and electronic properties of some titanocenes using DFT, TD-DFT, and QTAIM, Struct. Chem. (2020)

5810 Jonatan I. Sánchez S., J. F. Rivas-Silva, Dolores García-Toral, Study of weak interactions of boron nitride nanotubes with anticancer drug by quantum chemical calculations, Theor. Chem. Acc., 139, 154 (2020)

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5814 Jiadong Zhou, Xinbo Wen, Ningning Tang, et al., Ultrafast and Long-Range Exciton Migration through Anisotropic Coulombic Coupling in the Textured Films of Fused-Ring Electron Acceptors, J. Phys. Chem. Lett., 11, 7908 (2020)

5815 Huiqing Yang, Zhao-Xu Chen, Exploring the Mechanism and Counterion Activity Regulation in the CoIII(salen)-Catalyzed Hydration of Propylene Oxide, Phys. Chem. Chem. Phys. (2020)

5816 Tania Kalsi, Hrishi Mitra, Tapta Kanchan Roy, et al., Comprehensive analysis of bandgap and nanotwinning in Cd(1-x)MgxS QDs, Cryst. Growth Des. (2020)

5817 Uriel J. Rangel-Peña, Rosa L. Camacho-Mendoza, Simplicio González‐Montiel, Nonconventional C–H···Cu Interaction Between Copper Cun Clusters (n = 3–20) and Aromatic Compounds, J. Clust. Sci. (2020)

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5819 Yun-Nan Gong, Wenhui Zhong, Yang Li, et al., Regulating Photocatalysis by Spin-State Manipulation of Cobalt in Covalent Organic Frameworks, J. Am. Chem. Soc. (2020)

5820 Peijie Zhang, Xingyu Tang, Yida Wang, et al.,“Distance Selected” Topochemical Dehydro-Diels-Alder Reaction of 1,4-Diphenylbutadiyne towards Crystalline Graphitic Nanorib-bons, J. Am. Chem. Soc. (2020)

5821 Hassan Rasouli, Seyed Mohammad Bagher Hosseini Ghazvini, Reza Yarani, et al., Deciphering inhibitory activity of flavonoids against tau protein kinases: a coupled molecular docking and quantum chemical study, J. Biomol. Struct. Dyn. (2020)

5822 Xueyan Dong, Lin Cheng, Jucai Yang, Europium‐linked structures and electronic properties of nanosize semiconductor EuSin0/− (n = 11‐18) clusters, Int. J. Quantum Chem. (2020)

5823 Earle Silva Araujo Junior, Estudo teórico da reação de polimerização do HCN em rotas abiossintéticas dos blocos fundamentais necessários à vida, Masters dissertation of FEDERAL UNIVERSITY OF AMAZONAS (2020)

5824 Hui Li, Qiuping Guan, Zishang Jia, Xueye Wang, Theoretical study of switching characteristics of molecular tweezers based on bis(Zn-salphen), J. Mol. Model., 26, 265 (2020)

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5826 Abdullah S. Khazaal, Michael Sprinborg, Chencheng Fan, Kai Huwig, Application of an inverse-design method for designing new branched thiophene oligomers for bulk-heterojunction solar cells, Comput. Condens. Mat. (2020)

5827 Pen-ji Yan, Xijiao Mu, Jun Dong, Mengtao Sun, Photoinduced charge transfer in quasi-one-dimensional polymers in two-photon absorptio, RSC Adv., 10, 33288 (2020)

5828 Yi Gao, Yang Zhao, Qingbao Guan, Fuke Wang, Ab initio kinetics predictions for the role of pre-reaction complexes in hydrogen abstraction from 2-butanone by OH radicals, RSC Adv., 10, 33205 (2020)

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5831 Yi-Wei Fan, Huai-Qian Wang, Hui-Fang Li, Microsolvation of Co− in water: Density functional theory calculations coupled with stochastic kicking method, Spectrochim. Acta A (2020)

5832 J K. Gurchiek, Justin Brian Rose, Matthew J. Guberman-Pfeffer, et al., Fluorescence anisotropy detection of barrier crossing and ultrafast conformational dynamics in the S2 state of β-carotene, J. Phys. Chem. B (2020)

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5834 Wen-Li Yuan, Shuang-Long Wang, You Wang, et al., Anomalous Melting Point of Multicharge Ionic Liquids: Structural, Electrostatic, and Orbital Properties of [Ln(NO3)6]3– (Ln = Ce, Pr) Anions, Inorg. Chem. (2020)

5835 Sha Ding, Aixiang Xu, Aokui Sun, et al., Substituent effect on ESIPT and hydrogen bond mechanism of N-(8-Quinolyl) salicylaldimine: A detailed theoretical exploration, Spectrochim. Acta A (2020)

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5840 Christian Henrichs, Malte Reineke, Marie-Luise Hebestreit, Michael Schmitt, Excited State Structure of Isolated 4-Cyanoindole from a Combined Franck-Condon and Rotational Constants Analysis, J. Mol. Struct. (2020)

5841 Ricardo Fernández-Terán, Laurent Sévery, Living Long and Prosperous: Productive Intraligand Charge-Transfer States from a Rhenium(I) Terpyridine Photosensitizer with Enhanced Light Absorption, Inorg. Chem. (2020)

5842 Shun Li, Tianyuan Cheng, Changfeng Yin, et al., Phenothiazine versus Phenoxazine: Structural Effects on the Photophysical Properties of NIR-II AIE Fluorophores, ACS Appl. Mater. Interfaces (2020)

5843 Haoyu Ye, Juanjuan Cheng, Zhen Pu, et al., F2BMF (M = V, Nb and Ta) and FBMF2(M = Nb and Ta): A Combined Matrix Isolation Infrared Spectroscopic and Quantum Chemical Investigation, J. Phys. Chem. A (2020)

5844 Rony José Letona Lee, Determinación de las regiones moleculares más reactivas del ácido anacárdico ante una nitración, utilizando métodos experimentales e in silico, Master thesis of UNIVERSITY OF SAN CARLOS OF GUATEMALA (2020)

5845 Lifei Ju, Minjie Li, Lumin Tian, et al., Accelerated discovery of high-efficient N-annulated perylene organic sensitizers for solar cells via machine learning and quantum chemistry, Mater. Today Commun. (2020)

5846 Lu Zeng, Mei-Kun Liang, Xiao-Fan Wei, et al., Probing the structural evolution, electronic and spectral properties of beryllium doped magnesium and their ions clusters, New J. Chem. (2020)

5847 Azam Marjani, Mohammad Ghashghaee, Mehdi Ghambari, Mahdi Ghadiri, Scandium doping of black phosphorene for enhanced sensitivity to hydrogen sulfide: Periodic DFT calculations, J. Phys. Chem. Solids (2020)

5848 Mingyu Yu, Guangqian Luo, Ruize Sun, et al., A mechanism study on effects of bromide ion on mercury re-emission in WFGD slurry, Chem. Eng. J. (2020)

5849 Mohsen Doust Mohammadi, Hewa Y. Abdullah, Theoretical study of the adsorption of amantadine on pristine, Al-, Ga-, P-, and As-doped boron nitride nanosheets: a PBC-DFT, NBO, and QTAIM study, Theor. Chem. Acc., 139, 158 (2020)

5850 Yu Zhou, Dandan Han, Tiantian Tao, et al., Solubility measurement, thermodynamic correlation and molecular simulations of uracil in (alcohol + water) binary solvents at (283.15–318.15) K, J. Mol. Liq. (2020)

5851 Changfu Feng, Shuai Li, Liyuan Fu, et al., Breaking Kasha’s Rule as a Mechanism for Solution-Phase Room-Temperature Phosphorescence from High-Lying Triplet Excited State, J. Phys. Chem. Lett. (2020)

5852 Qin Yang, Marco Fusè, Julien Bloino, Theoretical Investigation of the Circularly Polarized Luminescence of a Chiral Boron Dipyrromethene (BODIPY) Dye, Front. Chem. (2020)

5853 Guo-jin Cao, Xiu-dong Jia, Theoretical Studies on Dihedral Angle-Bending Isomers of M2Pt20/- Clusters, Chin. J. Chem. Phys., 33, 450 (2020)


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5856 Mahdi Ghadiri, Mehdi Ghambarian, Mohammad Ghashghaee, Detection of CNX cyanogen halides (X = F, Cl) on metal-free defective phosphorene sensor: periodic DFT calculations, Mol. Phys. (2020)

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5860 Mahnaz Shahabi, Heidar Raissi, Two dimensional porous frameworks of graphyne family as therapeutic delivery vehicles for Idarubicin biomolecule in silico: Density functional theory and molecular dynamics simulation, J. Mol. Liq. (2020)

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5862 Yonghe Sun, Sanan Song, Dehai Xiao, et al., Easily Constructed Imine-Bonded COFs for Iodine Capture at Ambient Temperature, ACS Omega (2020)

5863 JinTing Ye, Jinghai Liu, Qiang Zhang, et al., Tuning of Second-Order Nonlinear Optical Properties Based on [2.2]Paracyclophanes Isomer: the Relative Configuration and Polarizable Environment, J. Phys. Chem. C (2020)

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5865 Linlin Dai, Changming Nie, Complexation and Enantioselectivity of R/S-asymmetric Sulfur-substituted Uranyl-salophens for Chiral Morpholinols, J. Univ. South China (2020)

5866 Jingnan Wu, Guangwei Li, Jin Fang, et al., Random terpolymer based on thiophene-thiazolothiazole unit enabling efficient non-fullerene organic solar cells, Nat. Commun., 11, 4612 (2020)

5867 Kun Cao, Bencheng Wu, Jianhua Zhu, Yao Lu, Morphological Identification and Molecular Dimension Estimation of Organochlorine Compounds in Naphtha, J. Liaoning Shihua Univ., 40, 35 (2020),

5868 Meng Lu, Weihua Zhu, Theoretical predictions on pentaerythritol tetranitrate‐based high energy density compounds, J. Chin. Chem. Soc. (2020)

5869 Vyshnavi Vennelakanti, Helena W. Qi, Rimsha Mehmood, and Heather J. Kulik, When Are Two Hydrogen Bonds Better than One? Accurate First-Principles Models Explain the Balance of Hydrogen Bond Donors and Acceptors Found in Proteins, ChemRxiv (2020)

5870 Zeyu Liu, Tian Lu, Qinxue Chen, Intermolecular interaction characteristics of the all-carboatomic ring, cyclo[18]carbon: Focusing on molecular adsorption and stacking, Carbon (2020)

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5873 Haiyan Wang, Feng-Ling Liu, Theoretical Study on Neutral Molecules with Square Planar Tetracoordinate Oxygen O(B)4 Arrangements, ACS Omega (2020)

5874 B. Suryaprasad, Swaroop Chandra, N.Ramanathan, K.Sundararajan, Pentavalent P…π Phosphorus Bonding with associated Cl…π Halogen Bonding in Influencing the Geometry of POCl3-Phenylacetylene Heterodimers: Evidence from Matrix Isolation Infrared Spectroscopy and Ab Initio Computations, J. Mol. Struct. (2020)

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5891 Zhishan Su, Changwei Hu, Nasir Shahzad, Chan Kyung Kim, Asymmetric Cyanation of Activated Olefins with Ethyl Cyanoformate Catalyzed by Ti(IV)-Catalyst: A Theoretical Study, Catalysts, 10, 1079 (2020)

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5894 Dušan Ćoćić, Ralph Puchta, Rudi van Eldik, Noble guests in organic cages – encapsulation of noble gases by cryptophane, J. Coord. Chem. (2020)

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5896 Siyi Li, S. Cheng, Fumitake Takahashi, Jeffrey S. Cross, Upgrading crude bio-oil by in situ and ex situ catalytic pyrolysis through ZSM-5, Ni2Fe3, and Ni2Fe3/ZSM-5: Yield, component, and quantum mechanism, J. Renew. Sustain. Ener., 12, 053101 (2020)

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5908 Hongxin Qiu, Zherui Chen, Guanghui Wang, Effect of Dodecyl Trimethyl Ammonium Bromide on the Migration of Water Molecules in the Pores of Lignite: An Experimental and Molecular Simulation Study, ACS Omega (2020)

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5915 Yan-Zhi Liu, Jian-Bin Zhang, Kun Yuan, Theoretical Prediction on a Novel Reduction-Responsive Nanoring Having a Disulfide Group for Facile Encapsulation and Release of Fullerenes C60 and C70, ACS Omega (2020)

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5952 Xingyu Wang, Yan Zhang, Yongsheng Yang, Ying Xue, Mechanism and Diastereoselectivity in Formation of Trifluoromethyl-Containing Spiro[pyrrolidin-3,2’-oxindole] by a Catalyst-free and Mutually Activated [3+2]-Cycloaddition Reaction:A Theoretical Study, New J. Chem. (2020)

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5980 Xin Chi, Ling Luo, Lu Wu, et al., Structures and Spectral Properties of 5-phenyl-5H-benzo[b]phosphindole 5-oxide and its Substituted Derivatives: the Substitutional Effect Study Based on Density Functional Theory Calculations, J. Mol. Struct. (2020)

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6039 Yan-Zhen Zheng, Yu Zhou, Hong-Yan He, et al., Nitrile group as IR probe to detect the structure and hydrogen-bond properties of piperidinium/pyrrolidinium based ionic liquids and acetonitrile mixtures, J. Mol. Liq. (2020)

6040 Luis R. Domingo, Nivedita Acharjee, Haydar A. Mohammad-Salim, Understanding the Reactivity of Trimethylsilyldiazoalkanes Participating in [3+2] Cycloaddition Reactions towards Diethylfumarate with a Molecular Electron Density Theory Perspective, Organics, 1, 3 (2020)

6041 Kexin Zheng, Long Jiang, Shitao Yu, et al., The design and synthesis of high efficiency adsorption materials for 1,3-propanediol: physical and chemical structure regulation, RSC Adv., 10, 3808 (2020)

6042 Pengfei Hao, Yi Xu, Junju Shen, Yunlong Fu, Effect of Positional Isomerism on Electron-Transfer Photochromism and Photoluminescence of Two Pyromellitic Diimide-Based Organic Molecules, Dyes Pigments (2020)

6043 Ekaterina A. Stroganova, Sergey I. Troyanov, Igor V. Morozov, Alexey N. Kuznetsov, Bismuth Polycations Revisited: Alternative Synthesis and Electronic Structure of Bi6Br7, and Bonding in Main-Group Polyatomic Ions from a Direct Space Perspective, Crystals, 10, 940 (2020)

6044 Nimya Ann Mathews, M.R. Prathapachandra Kurup, In vitro biomolecular interaction studies and cytotoxic activities of copper(II) and zinc(II) complexes bearing ONS donor thiosemicarbazones, Appl. Organomet. Chem. (2020)

6045 Xue Chen, Shaohui Zheng, On the study of influence of molecular arrangements and dipole moment on exciton binding energy in solid state, Int. J. Quantum Chem. (2020)

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6048 Elahe Ehsani, Fahimeh Shojaie, DFT computational investigation of the reaction behavior of polyamidoamine dendrimer as nanocarrier for delivery of melphalan anticancer drug, J. Mol. Liq. (2020)

6049 M. Malar Wezhli, G. Srinivasan, S. Muthu, Rinnu Sara Saji, Spectroscopic theoretical studies and wave function analysis on 1-Phenyl sulfonyl Pyrrole with quantum chemical computation techniques, Materialstoday Proc. (2020)

6050 Stefano Borocci, Felice Grandinetti, Nico Sanna, et al., Complexes of Helium with Neutral Molecules: Progress toward a Quantitative Scale of Bonding Character, (2020)

6051 Chao Qin, Xiaojie Hu, Bing Yang, et al., Amino, Nitro, Chloro, Hydroxyl and Methyl Substitutions May Inhibit the Binding of PAHs with DNA, Environ. Pollut. (2020)

6052 Clemence Ansbert, Alexander Pogrebnoi, Tatiana Pogrebnaya, High energy density materials based on fluorinated bridged trinitromethyl azo triazole derivatives: a quantum chemical study of thermodynamic and energetic properties, SN Appl. Sci., 2, 1843 (2020)

6053 Vinícius Vaz da Cruz, Sebastian Eckert, Alexander Föhlisch, TD-DFT Simulations of K-edge Resonant Inelastic X-ray Scattering within the Restricted Subspace Approximation, Phys. Chem. Chem. Phys. (2020)

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6056 Da-GangZhou, Mechanisms of Csp3-H functionalization of acetonitrile or acetone with coumarins: A DFT investigation, Mol. Catal., 498, 111246 (2020)

6057 Hui Mao, Zijiang Chen, Longjiu Cheng, Kun Wang, The activity and reversibility of intramolecular B/N Frustrated Lewis Pairs in the hydrogenation, Int. J. Hydrogen Energy (2020)

6058 Hong-Lei Xu, Nikolay V. Tkachenko, Zi-Chuan Wang, et al., A sandwich-type cluster containing Ge@Pd3 planar fragment flanked by aromatic nonagermanide caps, Nat. Commun., 11, 5286 (2020)

6059 Tooba Afshari, Mohsen Mohsennia, Mahdi Rezaei Sameti, et al., A molecular electron density theory study of polar Diels-Alder reaction between 2,4–dimethyl–5–ethoxyoxazole and ethyl 4,4,4–trifluorocrotonate, Struct. Chem. (2020)

6060 Mohamed El-Massaoudi, Smaail Radi, Morad Lamsayah, et al., Ultra-fast and highly efficient hybrid material removes Cu(II) from wastewater: kinetic study and mechanism, J. Clean. Prod. (2020)

6061 Andleeb Mehmood, Xiaowei Xu, Waseem Raza, et al., Mechanistic Studies for Palladium Catalyzed Copolymerization of Ethylene with Vinyl Ethers, Polymers, 12, 2401 (2020)

6062 Mohsen Doust Mohammadi, Idris H. Salih, Hewa Y. Abdullah, The adsorption of chlorofluoromethane on pristine and Ge-doped silicon carbide nanotube: a PBC-DFT, NBO, and QTAIM study, Mol. Simul. (2020)

6063 Yanmei He, Zhenyang Qiao, Xinyi Cai, et al., Pyridine-Based Bipolar Hosts for Solution-Processed Bluish-Green Thermally Activated Delayed Fluorescence Devices: A Subtle Regulation of Chemical Stability and Carrier Transportation, ACS Appl. Mater. Interfaces (2020)

6064 Minghuey Shieh, Yu-Huei Li, Chia-Hsien Lin, Tzu-Yen Sun, Low-Valent, Multiply Bonded, Trigonal-Planar Sb Complex: Rational Syntheses, Dual Acidic/Basic Properties, and Unexpected Semiconducting Characteristics, Inorg. Chem. (2020)

6065 Bowen Han, Christine M. Isborn, Liang Shi, Determining Partial Atomic Charges for Liquid Water: Assessing Electronic Structure and Charge, Models, ChemRxiv (2020)

6066 Muhan Chen, Shunling Li, Ci Jin, et al., Removal of metal-cyanide complexes and recovery of Pt(II) and Pd(II) from wastewater using an alkali–tolerant metal-organic resin, J. Hazard. Mater. (2020)

6067 Rezvan Alvand, M. Rezaei-Sameti, The H+ ions and static electric field effects on the adsorption and detection of cyanogen fluoride on the surface of boron nitride nanocage: a DFT, TD-DFT study, Adsorption (2020)

6068 Shuai Hou, Congcong Zhang, Bin Jiang, et al., Investigation of Highly Efficient and Reversible Absorption of SO2 Using Ternary Functional Deep Eutectic Solvents, ACS Sustainable Chem. Eng. (2020)

6069 Qian Xie, Yikun Liu, Xunfan Liao, et al., Isomeric Effect of Wide Bandgap Polymer Donors with High Crystallinity to Achieve Efficient Polymer Solar Cells, Macromol. Rapid Commun. (2020)

6070 Jiewen Shen, Jonas Elm, Hong-Bin Xie, et al., Structural Effects of Amines in Enhancing Methanesulfonic Acid-Driven New Particle Formation, Environ. Sci. Technol. (2020)

6071 Sirajuddin Sarkar, Sourav Ranjan Ghosh, Paula Brandão, Atish Dipankar Jana, Role of imidazole edge to edge supramolecular interaction in the crystal packing of Cu(II)(SCN−)2(imidazole)2 complex: A novel variety of supramolecular interaction revealed by CCDC database analysis and explored through DFT computational studies, J. Mol. Struct. (2020)

6072 Adebayo A. Adeniyi, Cecilia O. Akintayo, Emmanuel T. Akintayo & Jeanet Conradie, The conformational change of Plukenetia conophora oil derivatives and their acidic resistance, intra-fragment interactions, stability in different solvent media, J. Mol. Model., 26, 312 (2020)

6073 Yuxing Fan, Liangliang Huang, Ligui Wu, et al., Adsorption of sulfonamides on biochars derived from waste residues and its mechanism, J. Harzard. Mater. (2020)

6074 Xiyuan Sun, Pengfei Yin, Kaiming Wang, Gang Jiang, CCSD (T) study on the structures and chemical bonds of AnO molecules (An=Bk-Lr), Chin. Phys. B (2020)

6075 Renli Yin, Yanxi Chen, Jiayue Hu, et al., Complexes of Fe(III)-organic pollutants that directly activate Fenton-like processes under visible light, Appl. Catal. B (2020)

6076 Limei Wen, Guoliang Li, Li-Ming Yang, Eric Ganz, Structural evolution in boron-based clusters B5Aln0/-/+ (n = 1–4): Al atoms transition from the periphery of the planar W-shaped B5 ring to the vertex of the bipyramid, Eur. Phys. J. D, 74, 223 (2020)

6077 Wenjia Kong, Qinyan Yue, Yue Gao, et al., Enhanced photodegradation of sulfadimidine via PAA/g-C3N4-Fe0 polymeric catalysts under visible light, Chem. Eng. J. (2020)

6078 Weiguo Sun, Dongliang Kang, Bole Chen, et al., Tuning of Structure Evolution and Electronic Properties through Palladium-Doped Boron Clusters: PdB16 as a Motif for Boron-Based Nanotubes, J. Phys. Chem. A (2020)

6079 Juan Li, Liangjie Wang, Yongqiang Liu, et al., Removal of Berberine from Wastewater by MIL-101(Fe): Performance and Mechanism, ACS Omega (2020)

6080 Lu Zeng, Mei-Kun Liang, Xiao-Fan Wei, et al., New potential stable structures of XMgn (X = Ge, C, Sn; n=2-12) clusters: XMg8 with high stability, J. Phys.: Condens. Matter (2020)

6081 Hongyi Pan, Ping Kou, Jie Yang, et al., A novel approach for efficient extraction and enrichment of phytochemicals with CO2-based switchable-solvent from pigeon pea leaves, J. Clean. Prod. (2020)

6082 Leandro D. Mena, D. M. A. Verab, María T. Baumgartner, Impact of benzannulation on ESIPT in 2-(2′-hydroxyphenyl)-oxazoles: a unified perspective in terms of excited-state aromaticity and intramolecular charge transfer, RSC Adv., 10, 39049 (2020)

6083 Vladislav A. Budevich, Sergei V. Voitekhovich, Alexander V. Zuraev, et al., Mesoionic tetrazolium-5-aminides: Synthesis, Molecular and Crystal Structures, UV-Vis Spectra, and DFT Calculations, Beilstein Arch., 2020122 (2020)

6084 Md. Rakib Hossain, Md. Mehade Hasan, Maliha Nishat, et al., DFT and QTAIM investigations of the adsorption of chlormethine anticancer drug on the exterior surface of pristine and transition metal functionalized boron nitride fullerene, J. Mol. Liq. (2020)

6085 Alexander J. Gillett, Alberto Privitera, Rishat Dilmurat, et al., The role of charge recombination to spin-triplet excitons in non-fullerene acceptor organic solar cells, Arxiv (2020)

6086 Lily Arrué, Ricardo Pino‐Rios, On the stability and chemical bond of noble gas halide cations NgX+ (Ng = He – Rn; X = F – I), J. Comput. Chem. (2020)

6087 Mohammad Sayed Alam, Dong-Ung Lee, Molecular Structure, Spectral (FT-IR, FT-Raman, Uv-Vis, and fluorescent) Properties and Quantum Chemical Analyses of Azomethine Derivative of 4-Aminoantipyrine, J. Mol. Struct. (2020)

6088 Nailton Martins Rodrigues, José Diogo Lisboa Dutra, João B. L. Martins, Ricardo Oliveira Freire, IRMOF‐8: Theoretical evaluation of aluminum doping on hydrogen, methane, and hydrogen sulfide adsorption, Int. J. Quantum Chem. (2020)

6089 Olga B. Ryabchenko, Larisa. A. Kuarton, Irina V. Svistunova, New Evidence On Non-Covalent Interactions In Crystalline Halo-Substituted Boron Difluoride Acetylacetonates From Vibrational Spectra, Model Calculations And Visualization Program Tools, J. Mol. Struct. (2020)

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6091 Jonathan Collard, Jia-Li Chen, Helen Steele, Nikolas Kaltsoyannis, Embedded Cluster Study of the Co-Adsorption of HCl and H2O on PuO2 Surfaces, J. Nucl. Mater. (2020)

6092 Binghui Duan, Ning Liu, Xianming Lu, et al., Screening for energetic compounds based on 1,3-dinitrohexahydropyrimidine skeleton and 5-various explosopheres: molecular design and computational study, Sci. Rep., 10, 18292 (2020)

6093 Chen Zhu, Jing-Pei Cao, Xiao-Bo Feng, Theoretical Insight into the Hydrogenolysis Mechanism of Lignin Dimer Compounds Based on Experiments, Renew. Energ. (2020)

6094 Wei Wang, Ziming Zhou, Haipei Shao, et al., Cationic covalent organic framework for efficient removal of PFOA substitutes from aqueous solution, Chem. Eng. J. (2020)

6095 Etem Kose, The detailed electronic structure, spectroscopic features, and reactivity of dimethylanisoles, J. Mol. Struct. (2020)

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6097 Gangqiang Yu, Chengna Dai, Bin Wu, et al., Chlorine drying with hygroscopic ionic liquids, Green Energy Environ. (2020)

6098 Shikun Li, Yong Li, Marcus Bäumer, Lyudmila V. Moskaleva, Assessment of PBE+U and HSE06 methods and determination of optimal parameter U for the structural and energetic properties of rare earth oxides, J. Chem. Phys., 153, 164710 (2020)

6099 Aleksey E. Kuznetsov, Review of research of nanocomposites based on graphene quantum dots, Phys. Sci. Rev. (2020)

6100 Minghao Li, Meijin Du, Ruihao Sun, et al., Application of a 2D-QSAR with a sine normalization method for the biodegradation of fluoroquinolones to poison cyanobacteria, Environ. Sci. Pollut. Res. (2020)

6101 Jian-Qing Qi, Lei Jiao, DFT Study on the Mechanism of 4,4′-Bipyridine-Catalyzed Nitrobenzene Reduction by Diboron(4) Compounds, J. Org. Chem. (2020)

6102 Chen Guo, Chong Wang, The effect of charge on the dihydrogen storage capacity of Sc2–C6H6, Int. J. Hyd. Energ. (2020)

6103 Yang Liu, Yuanyuan He, Yonggang Yang, Yufang Liu, et al., Theoretical study on the detailed excited state triple proton transfer mechanism of cyclic 6-Azaindole trimer, Chem. Phys. Lett. (2020)

6104 Saima Kamaal, Mohammad Usman, Mohd Afzal, et al., A new copper(II)-based layered coordination polymer: crystal structure, topology, QTAIM analysis, experimental and theoretical magnetic properties based on DFT combined with broken-symmetry formalism (BS-DFT), Polyhedron (2020)

6105 Benson Joseph, Rini Prakash, Ranjit Bag, Sundargopal Ghosh, “Triple-Decker Sandwich” Containing Planar {B2E2Pd} Ring (E = S or Se), Inorg. Chem. (2020)

6106 Clovis Kabé, Fridolin Tchangnwa Nya, Geh Wilson Ejuh, et al., Influence of zinc and copper on the electronic, linear, and nonlinear optical properties of organometallic complexes with phenalenyl radical: a computational study, Struct. Chem. (2020)

6107 Fuming Li, Shilie Pan, Zhihua Yang, Role of Fluorooxo-Functional Units in Symmetry Breaking and Second Harmonic Generation Response Contribution in Fluorooxoborate Nonlinear Optical Crystals, Cryst. Growth Des. (2020)

6108 Muhammad Yar, Ahmed Bilal Shah, Muhammad Ali Hashmi, Khurshid Ayub, Selective detection and removal of picric acid by C2N surface from a mixture of nitro-explosives, New J. Chem. (2020)

6109 Fengxiao Hou, Jing Jin, Dunyu Liu, et al., Understanding CO Heterogeneous Adsorption on the Reduced CaSO4(010) Surface for Chemical-Looping Combustion: A First-Principles Study, Ind. Eng. Chem. Res. (2020)

6110 Hossein Sabet‐Sarvestani, Mohammad Izadyar, Hossein Eshghi, Theoretical designing and understanding of the performances of BH bridged organocatalysts by π‐conjugated molecules in CO2 hydroboration, Int. J. Quantum Chem. (2020)

6111 Christian Zurhelle, Tilmann Harder, Urban Tillmann, Jan Tebben, In Silico Modeling of Spirolides and Gymnodimines: Determination of S Configuration at Butenolide Ring Carbon C-4, Toxins, 12, 685 (2020)

6112 M. Habib Rahuman, S. Muthu, M. Malar Wezhli, Julie Charles, H. Umamahesvarid, Vibrational (FT-IR, FT Raman), electronic and docking studies and wave function analysis with quantum chemical computation on 3-Bromophenyl acetic acid: A potential amidase inhibitor, Materials Today Procced. (2020)

6113 Fan Zhang, Tiantian Li, Wanting Chen, et al., High-Performance Anion Exchange Membranes with Para-Type Cations on Electron-Withdrawing C═O Links Free Backbone, Macromolecules (2020)

6114 Chaozheng Li, Yonghua Cao, Bo Hu, Yongfeng Li, Unraveling the effect of fluorine substitution on the hydrogen bonding interaction in the complexes of fluorosubstituted pyridines and acetic acid, J. Phys. Org. Chem. (2020)

6115 Brian C. Ferrari, Chris J. Bennett, A computational investigation of the equilibrium geometries, energetics, vibrational frequencies, infrared intensities and Raman activities of C2O y (y = 3, 4) species, Mol. Phys. (2020)

6116 Kohei Susukida, Leonardo I. Lugo-Fuentes, Shozo Matsumae, et al., A Digallane Gold Complex with a 12-Electron Auride Center: Synthesis and Computational Studies, Organometallics (2020)

6117 Labanya Bhattacharya, Sagar Sharma, Sridhar Sahu, Enhancement of air stability and photovoltaic performance in organic solar cells by structural modulation of bis‐amide‐based donor‐acceptor copolymers: A computational insight, Int. J. Quantum Chem. (2020)

6118 Maria G. Khrenova, Anna M. Kulakova, Alexander V. Nemukhin, Molecular Mechanism of Light-Induced Acceleration of the Adenosine Triphosphate Conversion to the Cyclic Adenosine Monophosphate Catalyzed by the Photoactivated Adenylyl Cyclase bPAC, ChemRxiv (2020)

6119 Fluorinated vs Nonfluorinated PR2(biaryl) Ligands and Their [AuCl(L)] Complexes: Synthesis, X-ray Structures, and Computational Study of Weak Interactions. Bond, No Bond, and Beyond

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6121 Ruijing Wang, Canlin Luo, Qingzhong Li, Steve Scheiner, Unusual substituent effects in the Tr···Te triel bond, Int. J. Quantum Chem. (2020)

6122 Jie Feng, Hongshuai Wang, Nopporn Rujisamphan, Youyong Li, Theoretical Design of Dithienopicenocarbazole-Based Molecules by Molecular Engineering of Terminal Units Toward Promising Non-fullerene Acceptors, Front. Chem. (2020)
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6124 Guijie Zhao, Yunfan Yang, Chengyuan Zhang, The theoretical study of excited-state intramolecular proton transfer of N, N,-bis (salicylidene)-(2-(3″4′-diaminophenyl) benzothiazole), J. Lumin., 230, 117741 (2021)

6125 Abdelmalek Khorief Nacereddine, A MEDT computational study of the mechanism, reactivity and selectivity of non-polar [3+2] cycloaddition between quinazoline-3-oxide and methyl 3-methoxyacrylate, J. Mol. Model., 26, 328 (2020)

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6127 Lidan Xiao, Yong Liu, Xiaoying Ren, Bing Yan, The spectroscopic and transition properties of phosphor selenium: MRCI+Q study including spin-orbit coupling, J. Quant. Spectrosc. Ra. (2020)

6128 Yue Fang, Ying-Chen Duan, Yun Geng, et al., Theoretical study on the photocyclization reactivity mechanism in a diarylethene derivative with multicolour fluorescence modulation, J. Photochem. Photobiol. A (2020)

6129 Yihan Zhen, Cuijuan Zhang, Jiashu Yuan, et al., Ferrocene/anthraquinone based bi-redox molecule for symmetric nonaqueous redox flow battery, J. Power Sources (2020)

6130 Samira Peymani, Mohammad Izadyar, Foroogh Arkan, Photovoltaic and spectroscopic properties of bacteriochlorin-based photosensitizer: molecular approach, Res. Chem. Intermed. (2020)

6131 Sasha Gazzari, Kerry Wrighton-Araneda, Diego Cortés-Arriagada, A first-principles description of the stability of transition-metal doped phosphorene nanosheets, Surf. Interf., 21, 100786 (2020)

6132 Rao Aqil Shehzad, Javed Iqbal, Khurshid Ayub, et al., Enhanced Linear and Nonlinear Optical Response of Superhalogen (Al7) Doped Graphitic Carbon Nitride (g-C3N4), Optik (2020)

6133 Shanjun Chen, Jiangle Zhang, Zhenhang Jin, et al., Aromaticity Criterion Is Not the Only Factor to Decide the Ring Stability of Boron Oxide Families: c-M2O2–/0 Clusters (M = B, Al, Ga, and In), Inorg. Chem. (2020)

6134 Lifen Chen, Ji-Hua Tan, Zhiwen Yang, et al., High contrast temperature-responsive luminescence materials from purely organic molecule with persistent room-temperature phosphorescence, J. Lumin. (2020)

6135 Zhuo Li, Kun Chen, Zhou Chen, et al., Removal of malachite green dye from aqueous solution by adsorbents derived from polyurethane plastic waste, J. Environ. Chem. Eng. (2020)

6136 Zhenwei Niu, Mei Tang, Nina Ge, Structure, stability, infrared spectra, and bonding of OHm(H2O)7 (m = 0, ±1) clusters. Ab initio study combining the particle swarm optimization algorithm, Phys. Chem. Chem. Phys. (2020)

6137 Jun Lu, Qinghua Lu, Xiaojun Li, Study on structural growth behavior and simulated photoelectron spectroscopy of Sc2Sin(0,−1) (n ≤ 8) clusters using G4(MP2) theory, Theor. Chem. Acc., 139, 172 (2020)

6138 Crevain Souop Tala Foadin, Fridolin Tchangnwa Nya, Geh Wilson Ejuh, et al., DFT study of the influence of impurities on the structural, electronic, optoelectronic, and nonlinear optical properties of graphene nanosheet functionalized by the carboxyl group –COOH, J. Mol. Model., 26, 327 (2020)

6139 P. K. Sruthi, Swaroop Chandra, N. Ramanathan, K. Sundararajan, Unusual blue to red shifting of C–H stretching frequency of CHCl3 in co-operatively P⋯Cl phosphorus bonded POCl3–CHCl3 heterodimers at low temperature inert matrixes, J. Chem. Phys., 153, 174305 (2020)

6140 Tianwei Mu, Yu Xi, Manhong Huang, Gang Chen, Search for optimal monomers for fabricating active layers in thin-film composite osmosis membranes by conceptual density functional theory, J. Mol. Model., 26, 334 (2020)

6141 Ting-ting Cao, Tie-fu Xu, Feng-xia Deng, et al., Reactivity and mechanism between ·OH and phenolic pollutants: Efficiency and DFT calculation, J. Photochem. Photobiol. A (2020)

6142 Tanushree Sutradhar, Anirban Misra, The role of π-linkers and electron acceptors in tuning the nonlinear optical properties of BODIPY-based zwitterionic molecules, RSC Adv., 10, 40300 (2020)

6143 Rui Zhao, Li Sheng, Kunqi Gao, Theoretical prediction of Xe-containing polymer, Mol. Phys. (2020)

6144 Attia S.Attia, Khalifa A.Alfallous, M.F.El-Shahat, A Novel Quinoxalinedione-bicapped Tri-ruthenium Carbonyl Cluster [Ru3(μ-H)2(CO)6(μ3-HDCQX)2]: Synthesis, Characterization, Anticancer Activity and Theoretical Investigation of Ru−Ru and Ru−Ligand Bonding Interactions, Polyhedron (2020)

6145 Qiang Zhao, Mutual influence of tetrel and halogen bonds between XCN (X=Cl, Br) and 4-TF3-pyridine (T=C, Si, Ge), J. Mol. Model., 329 (2020)

6146 Maria G. Khrenova, Vladimir G. Tsirelson, Alexander V. Nemukhin, Computational Characterization of the Substrate Activation in the Active Site of SARS-CoV-2 Main Protease, Supercomputing Frontiers and Innovations, 7, 33 (2020)

6147 Tianyu Zhu, Troy Van Voorhis, Understanding the Dipole Moment of Liquid Water from a Self-Attractive Hartree Decomposition, ChemRxiv (2020)

6148 Hai-Long Yang, Zhao-Hui Li, Pei-Pei Liu, et al., Metal-Free White Light-Emitting Fluorescent Material Based on Simple Pillar[5]arene-tripodal Amide System and Theoretical Insights on Its Assembly and Fluorescent Properties, Langmuir (2020)

6149 Ruonan Wang, Penghui Yuan, Dezhi Yang, et al., Structural Features and Interactions of New Sulfamethazine Salt and Cocrystal, J. Mol. Struct. (2020)

6150 Naveen Kosar, Khurshid Ayub, Tariq Mahmood, Surface functionalization of twisted graphene C32H15 and C104H52 derivatives with alkalis and superalkalis for NLO response; a DFT study, J. Mol. Graph. Model. (2020)

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6152 Zhipeng Wang, Yixiang Zhang, Jingjing Liu, et al., From “S” to “O”: experimental and theoretical insights into the atmospheric degradation mechanism of dithiophosphinic acids, RSC Adv., 10, 40035 (2020)

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6156 Yury V. Torubaev, Ivan V. Skabitsky, Halogen bonding in crystals of free 1,2-diiodo-ethene (C2H2I2) and its π-complex [CpMn(CO)2](π-C2H2I2), Zeitschrift für Kristallographie - Crystalline Materials (2020)

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6158 Dan Yu, Di Wu, Jing-yao Liu, et al., Unveiling the potential of superalkali cation Li3+ for capturing nitrogen, Phys. Chem. Chem. Phys. (2020)

6159 Xueli Cheng, Theoretical insights into the ring structures and aromaticity of neutral and ionic (SiO)n0, ±(n=2-4), Chem. Phys. (2020)

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6161 Haozhen Dou, Mi Xu, Baoyu Wang, Analogous mixed matrix membranes with self‐assembled interface pathways, Angew. Chem. Int. Chem. (2020)

6162 Xiaowen Zheng, Ping Wang, Xiaoying Ma, et al., Rhodium-catalyzed C–H olefination of aromatic acids with unactivated olefins to achieve branched vinylated or linear allylated product: A theoretical investigation, Mol. Catal. (2020)

6163 Surjit Bhai, Bishwajit Ganguly, Role of the backbone of nucleic acids in the stability of Hg2+-mediated canonical base pairs and thymine–thymine mispair: a DFT study, RSC Adv., 10, 40969 (2020)

6164 Zishang Jia, Qiuping Guan, Hailong Wang, Xueye Wang, Theoretical investigation on cis-trans isomerisation of azaphosphatriptycene- based molecular gear, Supramol. Chem. (2020)

6165 A. V. Pinto, A. L. Magalhães, Intramolecular Hydrogen Bonds in Tip-Functionalized Single-Walled Carbon Nanotubes as pH-Sensitive Gates, J. Phys. Chem. A (2020)

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6298 Ruiyuan Liu, Shuyan Yang, Yuqiang Ding, Dasha Xia, Study on the effect of substituents on the structure, volatility, and fluorescence of N-(Alkyl or TMS)-2-pyridinamine diethyl aluminum complexes, J. Organomet. Chem. (2020)

6299 Yong-Fang Han, Ning-Ning Zhang, Ming-Sheng Wang, Guo-Cong Guo, Achieving Different Color Changes for Photochromic Compounds by Controlling Coordination Modes, J. Phys. Chem. C (2020)

6300 Jingjing Li, Yuan Yang, Huimin Di, Jinzhao Wang, Cascade Hydrogenation–Cyclization of Levulinic Acid into γ-Valerolactone Catalyzed by Half-Sandwich Iridium Complexes: A Mechanistic Insight from Density Functional Theory, J. Org. Chem. (2020)

6301 Minshu Cui, Kangping Cui, Xinglong Liu, et al., Synergistic Effect of Mesoporous Graphitic Carbon Nitride and Peroxydisulfate in Visible Light-Induced Degradation of Atenolol: A Combined Experimental and Theoretical Study, Chem. Eng. J. (2020)

6302 Junying Hu, Qi Xiong, Longjun Chen, et al., Corrosion inhibitor in CO2-O2-containing environment: Inhibition effect and mechanisms of Bis(2-ehylhexyl) phosphate for the corrosion of carbon steel, Corros. Sci. (2020)

6303 Bingjie Zhang, Yueyan Zhang, Xiaodong Yang, et al., Isometric Thionated Naphthalene Diimides As Organic Cathodes for High Capacity Lithium Batteries, Chem. Mater. (2020)

6304 Sina Karimzadeh, Babak Safaei, Tien-Chien Jen, Theorical investigation of adsorption mechanism of doxorubicin anticancer drug on the pristine and functionalized single-walled carbon nanotube surface as a drug delivery vehicle: A DFT study, J. Mol. Liq. (2020)

6305 Dongbo Wang, Jie Lu, Leilei Zhang, et al., Experimental and Molecular Dynamics Simulation Study on the Primary Nucleation of Penicillamine Racemate and Its Enantiomers in the Mixture Solvent of Water and Ethanol, Ind. Eng. Chem. Res. (2020)

6306 Yani Liu, Jun Luo, Lin Tang, et al., Origin of the Enhanced Reusability and Electron Transfer of the Carbon-Coated Mn3O4 Nanocube for Persulfate Activation, ACS Catal., 10, 14857 (2020)

6307 Wen-Li Yuan, Lei Zhang, Guo-Hong Tao, et al., Designing high-performance hypergolic propellants based on materials genome, Sci. Adv., 6, eabb1899 (2020)

6308 Venugopal Thanikachalam, Balu Seransenguttuvan, Jayaraman Jayabharathi, Versatile Accumulated Surface Plasmon Resonance of Functionalized Nanosilver in Polymer Devices, Ind. Eng. Chem. Res. (2020)

6309 Maximilian Roca Jungfer, Ernesto Schulz Lang, Ulrich Abram, Reactions of Schiff Base-Substituted Diselenides and -tellurides with Ni(II), Pd(II) and Pt(II) Phosphine Complexes, Eur. J. Inorg. Chem., 2020, 4303 (2020)

6310 Diego Cortés-Arriagada, Elucidating the co-transport of bisphenol A with polyethylene terephthalate (PET) nanoplastics-A theoretical study of the adsorption mechanism, Environ. Pollut. (2020)

6311 Robert A. Evarestov, Andrej I. Panin, Yuri S. Tverjanovich, Argentophillic interactions in argentum chalcogenides: First principles calculations and topological analysis of electron density, J. Comput. Chem. (2020)

6312 Cheng-Bo Li, Fenghua Xiao, Wenhua Xu, et al., Efficient self-photo-degradation of cationic textile dyes involved triethylamine and degradation pathway, Chemosphere (2020)

6313 Liangzhou Chen, Xuyao Qi, Yabo Zhang, et al., Reaction activity and mechanism of R3-CH structure oxidation in coal self-heating, Fuel. (2020)

6314 Yue Ren, Ming-Yang Li, Yu-Xuan Song, et al., Refined standards for simulating UV-Vis absorption spectra of acceptors in organic solar cells by TD-DFT, J. Photochem. Photobiol. A (2020)

6315 Hui Cao, Yi-Rong Liu, Teng Huang, et al., Contributions of Alanine and Serine to Sulfuric Acid-Based Homogeneous Nucleation, Atmosph. Environ. (2020)

6316 Jian Shao, Wenpeng Zhu, Xiaoyue Zhang, Yue Zheng, Molecular rotors with designed polar rotating groups possess mechanics-controllable wide-range rotational speed, npj Comput. Mater., 185 (2020)

6317 Jinsheng Zhang, Yufang Han, Wenxia Zhang, et al., High-Efficiency Thermal-Annealing-Free Organic Solar Cells Based on an Asymmetric Acceptor with Improved Thermal and Air Stability, ACS Appl. Mater. Interfaces (2020)

6318 Nishant T. Tayade, Sagar M. Mane, Amardeep T. Shende, et al., Dissociation of ZnO ring from Zn3O3 cluster by CASSCF, Chem. Phys. (2020)

6319 Mi Lin, Zhe Huang, Zhihui Yuan, et al., Mechanism of Gold Cyanidation in Bioleaching of Precious Metals from Waste Printed Circuit Boards, ACS Sustainable Chem. Eng. (2020)

6320 Haiyan Wang, Feng-Ling Liu, How to Accomplish a Square C(N)4 Substructure of the Planar Tetracoordinate Carbon, ACS Omega (2020)

6321 Zhi-Wen Zhao, Yu-Jiao Dong, Yun Geng, et al., Superiority of Iridium Photocatalyst and Role of Quinuclidine in Selective α-C(sp3)–H Alkylation: Theoretical Insights, J. Org. Chem. (2020)

6322 Ting-Ting Yang, Congcong Wang, Shi-Jun Li, et al., Possible Mechanisms and Origin of Selectivities for Phosphine‐Catalyzed [2+n] (n=3, 4) Annulations of Saturated Amines and δ‐Acetoxy Allenoates, Asian J. Org. Chem. (2020)

6323 Li-Ping Xu, Jose B. Roque, Richmond Sarpong, Djamaladdin G. Musaev, Reactivity and Selectivity Controlling Factors in the Pd/Dialkylbiarylphosphine-Catalyzed C–C Cleavage/Cross-Coupling of an N-Fused Bicyclo α-Hydroxy-β-Lactam, J. Am. Chem. Soc. (2020)

6324 Shu-Xian Hu, Peng Zhang, Erli Lu, Ping Zhang, Decisive Role of 5f-Orbital Covalence in the Structure and Stability of Pentavalent Transuranic Oxo [M6O8] Clusters, Inorg. Chem. (2020)

6325 Arshad Hussain, Yang Luo, Tianyu Li, et al., Stop Four Gaps with One Bush: Versatile Hierarchical Polybenzimidazole Nanoporous Membrane for Highly Durable Li–S Battery, ACS Appl. Mater. Interfaces (2020)

6326 Junshan Lai, Mauro Fianchini, Miquel A. Pericàs, Development of Immobilized SPINOL-Derived Chiral Phosphoric Acids for Catalytic Continuous Flow Processes. Use in the Catalytic Desymmetrization of 3,3-Disubstituted, ACS Catal., 10, 14971 (2020)

6327 Nabil Al-Zaqri, T. Pooventhiran, Ali Alsalme, et al., First-Principle Studies of Istradefylline with Emphasis on the Stability, Reactivity, Interactions and Wavefunction-Dependent Properties, Polycycl. aromat. Comp. (2020)

6328 Hao Gu, Hualin Xiong, Hongwei Yang, Guangbin Cheng, Tricyclic nitrogen-rich cation salts based on 1,2,3-triazole: Chemically stable and insensitive candidates for novel gas generant, Chem. Eng. J., 408, 128021 (2021)

6329 Bishwajit Boruah, Bulumoni Kalita, Role of 3d transition metal doping in determining the electronic structure and properties of small magnesium clusters: a DFT-based comparison of neutral and cationic states, J. Nanopart. Res., 22, 370 (2020)

6330 Parsaoran Siahaan, Nurwarrohman Andre Sasongko, Retno Ariadi Lusiana, et al., The validation of molecular interaction among dimer chitosan with urea and creatinine using density functional theory: In application for hemodyalisis membrane, Int. J. Biol. Macromol. (2020)

6331 Qiuping Guan, Hailong Wang, Xueye Wang, Theoretical research of second generation molecular motor with unidirectional, J. Phys. Org. Chem. (2020)

6332 Dongpeng Zhao, Reza Medi Saputra, Peng Song, How graphene strengthened molecular photoelectric performance of solar cells: A photo current-voltage assessment, Solar Energy, 213, 271 (2021)

6333 Ziyan Gao, Mengyao Hao, Zesheng Li, Theoretical study on thienothiophene core Hole-Transporting Materials in Perovskite Solar Cells: S atom Position Effect, Chem. Phys. Lett. (2020)

6334 Wenjuan Yuan, Ziliang Deng, Zhouhong Ren, et al., Monolayer goldene intercalated in graphene layers, Appl. Phys. Lett. 117, 233102 (2020)

6335 Tabish Jadoon, Tariq Mahmood, Khurshid Ayub, Silver cluster (Ag6) decorated coronene as non-enzymatic sensor for glucose and H2O2, J. Mol. Graph. Model. (2020)

6336 Alexander V. Vashchenko, Anton V. Kuzmin, Bagrat A. Shainyan, Single Si‐doped fullerene as a catalyst in the oxygen reduction reaction: A quantum chemical insight, Int. J. Quantum Chem. (2020)

6337 Yingnan Zhang, Jiawei Li, Zhipeng Yin, et al., Quantum Chemical Study of the Carbon Dioxide-Philicity of Surfactants: Effects of Tail Functionalization, Langmuir (2020)

6338 Zhiling Liu, Jing He, Ya Li, et al., Dative versus electron-sharing bonding in the isoelectronic argon compounds ArR+ (R = CH3, NH2, OH, F), New J. Chem. (2020)

6339 Daniel P. Devore, Thomas L. Ellington, Kevin L. Shuford, Interrogating the Interplay between Hydrogen and Halogen Bonding in Graphitic Carbon Nitride Building Blocks, J. Phys. Chem. A (2020)

6340 Ricardo J. Fernández-Terán, Laurent Sévery, Coordination Environment Prevents Access to Intraligand Charge-Transfer States through Remote Substitution in Rhenium(I) Terpyridinedicarbonyl Complexes, Inorg. Chem. (2020)

6341 Hao Liu, Naoki Ando, Shigehiro Yamaguchi, et al., Excited-state conformation capture by supramolecular chains towards triplet-involved organic emitters, Chin. Chem. Lett. (2020)

6342 Maryam Faraj Pour Mojdehi, Mokhtar Ganjali Koli, Mahsa Dolatkhah Ouch Bolagh, et al., A detailed computational study on binding of kinase inhibitors into β-cyclodextrin: inclusion complex formation, Mol. Syst. Des. Eng. (2021)

6343 Georg Dazinger, Reaction Mechanism of 2-Amido-2-Aminoacetic Acid-Formation from Amides and 2-Iminoacetic Acid: A DFT-study and Wavefunction Analysis, ChemRxiv (2020)

6344 Xiu-Jun Zheng, Raza Ullah Shah Bacha, Dong-Mei Su, Qing-Jiang Pan, Main-Group Metals Stabilized Polypyrrolic Uranyl(V) Complexes via Cation–Cation Interaction with the Uranyl exo-Oxo Atom: A Relativistic Density Functional Theory Study, Inorg. Chem. (2020)

6345 Yuchao Liu, Shouke Yan, Zhongjie Ren, π-Conjugated Polymeric Light Emitting Diodes with Sky-Blue Emission by Employing Thermally Activated Delayed Fluorescence Mechanism, Chem. Eng. J. (2020)

6346 Efstratios Kritikos, Andrea Giusti, Reactive Molecular Dynamics Investigation of Toluene Oxidation under Electrostatic Fields: Effect of the Modeling of Local Charge Distribution, J. Phys. Chem. A (2020)

6347 Krzysztof Biernacki, Hiléia K. S. Souza, Cláudio M. R. Almeida, et al., Physicochemical Properties of Choline Chloride-Based Deep Eutectic Solvents with Polyols: An Experimental and Theoretical Investigation, ACS Sustainable Chem. Eng. (2020)

6348 Li Tang, Weihua Zhu, Molecular design, property prediction, and intermolecular interactions for high‐energy cage compounds based on the skeletons of RDX and HMX, Chin. J. Chem. Soc. (2020)

6349 Reza Fazaeli1, Abdullah Ghasemi, Computational Review of Conformers 2-choroacetaldehyd, Int. J. New. Chem. (2020)

6350 Tiezheng Miao, Baowen Wang, Wentao Li, et al., Efficient all-solution-processing deep-red polymer light-emitting diodes (PLEDs) based on [Ir(dpqx)2(N^O)]-heteroleptic complexes with asymmetric N^O-ancillary π-donors, J. Lumin., 232, 117843 (2021)

6351 Jun Li, Jie Xu, Xiaomin Wang, et al., Novel 2,5-bis(6-(trimethylamonium)hexyl)-3,6-diaryl-1,4-diketopyrrolo[3,4-c]pyrrole pigments as levelers for efficient electroplating applications, Dyes Pigments (2020)

6352 Richard N. L. Terrett, George Tsekouras, Takuya Tsuzuki, et al., Electronic structure modelling of the edge-functionalisation of graphene by MnxOy particles, Phys. Chem. Chem. Phys. (2021)

6353 Jiawen Qiu, Xianwei Zhao, Xiaohui Ma, et al., Contribution of methyl hydroperoxide to sulfuric acid-based new particle formation in the atmosphere, Chem. Phys. Lett. (2020)

6354 Mohsen Doust Mohammadi, Hewa Y. Abdullah, Adsorption of 1-chloro-1,2,2,2-tetrafluoroethane on pristine, Al, Ga-doped boron nitride nanotubes: a study involving PBC-DFT, NBO analysis, and QTAIM, Can. J. Chem. (2020)

6355 Yin-Feng Wang, Tian Qin, Jia-Jun Wang, et al., Switching from Electride-like Molecule to Molecular Electride K-F6C6H6 Driven by Oriented External Electric Field, Phys. Chem. Chem. Phys. (2020)

6356 Jidong Jia, Xueru Zhang, Yuxiao Wang, et al., Enhanced Two-Photon Absorption of Cross-Conjugated Chalcone Derivatives: Modulation of the Effective π-Conjugated Structure, J. Phys. Chem. A (2020)

6357 Yao Xiao, Xianfeng Yi, Wenli Peng, et al., Precisely regulating the Brønsted acidity and catalytic reactivity of novel allylic C–H acidic catalysts, Fuel, 289, 119845 (2021)

6358 Liu Xing, Shi Guosheng, Super strong interactions between multivalent anions and graphene, Chin. Phys. B (2020)

6359 Peng Ren, Pin-wen Huang, Xiao-fan Yang, et al., Hydrophilic Sulfonated 2,9-Diamide-1,10-phenanthroline Endowed with a Highly Effective Ligand for Separation of Americium(III) from Europium(III): Extraction, Spectroscopy, and Density Functional Theory Calculations, Inorg. Chem. (2020)

6360 Luis R Domingo, Mar Ríos-Gutiérrez, Nivedita Acharjee, Unveiling the Unexpected Reactivity of Electrophilic Diazoalkanes in [3+2] Cycloaddition Reactions within Molecular Electron Density Theory, Preprints (2020)

6361 Nelly V.P. Rangel, Leonardo P.da Silva, Vinícius S. Pinheiro, et al., Effect of additives on the oxidative stability and corrosivity of biodiesel samples derived from babassu oil and residual frying oil: An experimental and theoretical assessment, Fuel (2020)

6362 Hanyu Zhang, Chaonan Cui, Miao Yan, et al., An Oxygen-Passivated Vanadium Cluster [V@V10O15]– with Metal-Metal Coordination Produced by Reacting Vn– with O2, Phys. Chem. Chem. Phys. (2020)

6363 Jean N Laner, Henrique de Castro Castro, Fabiano Severo Rodembusch, Eduardo C Moreira, New insights on ESIPT process based on solid-state data and state-of-the-art computational methods, Phys. Chem. Chem. Phys. (2020)

6364 Thomas A. Manz, Seven confluence principles: a case study of standardized statistical analysis for 26 methods that assign net atomic charges in molecules, RSC Adv., 10, 44121 (2020)

6365 Zhongyue Yang, Natalia Hajlasz, Adam H. Steeves, Heather J. Kulik, Quantifying the long-range coupling of electronic properties in proteins with ab initio molecular dynamics, ChemRxiv (2020)

6366 ATHMANI Ali Salah, Etude par modélisation moléculaire des interactions intermoléculaires dans le système : p-phenylènediamine / acide 3,5-dinitrosalicylique, Thesis of University May 8, 1945 Guelma (2020)

6367 Qi Liang Lu, Qi Quan Luo, Structures and Properties of CoB19+/0/– Clusters, ACS Omega (2020)

6368 Lin Li, Bao-Hua Yang, Ai-Hua Zhang,Application of Gaussian and Multiwfn Software in Judging the Aromaticity of Anthracene and Phenanthrene, Chin. J. Chem. Edu. (2020)

6369 Ling Liu, Fangqun Yu, Kaipeng Tu, et al., Influence of atmospheric conditions on the role of trifluoroaceticacid in atmospheric sulfuric acid-dimethylamine nucleation, Atmosph. Chem. Phys. (2020)

6370 Hui Ma, Qing-Mei Zhang, Guang Cheng, et al., Heteroatom Engineering of Hyper-Cross-Linked Polymers for Iodine Capture, ACS Appl. Polym. Mater. (2020)

6371 Zhaojian Zheng, Fengcai Li, Long Zhou, et al., A protonated salt constructed by tetrafluoroterephthalic acid and 5, 6-dimethyl benzimidazole: Design, synthesis, proton transfer and luminescent property, J. Mol. Struct. (2020)

6372 Parisa Parsa, Reza Ghiasi, Azam Marjani, Quantum‐chemical investigation of the phosphine ligand effects on the structure and electronic properties of a rhenabenzyne complex, J. Chin. Chem. Soc. (2020)

6373 Zhengyan Zhao, Xiaolu Zhang, Xuedan Song, Ce Hao, Fluorescence quenching mechanism of 9-hydroxyphenal-1-one carbon quantum dots by Cu2+ ions: an experimental and computational investigation, J. Photochem. Photobiol. A (2020)

6374 Lei Liu, Bingqing Sun, Ran Ding, Yueyuan Mao, Theoretical Investigations on the Excited-State Dynamics of an Al3+ Fluorescence Sensor, J. Phys. Chem. A (2020)

6375 Yixiang Bao, Shanshan Deng, Giovanni Cagnetta, et al., Role of Hydrogenated Moiety in Redox Treatability of 6:2 Fluorotelomer Sulfonic Acid in Chrome Mist Suppressant Solution, J. Harzard. Mater. (2020)

6376 Shu-Xin Pan, Ting-Zheng, Tang-Fu Xiao, Jie-Hui Xie, Extensive removal of thallium by graphene oxide functionalized with aza-crown ether, RSC Adv., 10, 44470 (2020)

6377 Elias M Neeman, Thérèse Huet, Conformational changes in hydroxyl functional group upon hydration: the case study of Endo Fenchol, Phys. Chem. Chem. Phys. (2020)

6378 Qian Guo, Jianguang Feng, Haiying Liu, et al., Underlying Electrochemical Activity Mechanisms on Tunable Electronic Structures of Graphene Quantum Dots Doped with Nitrogen and Sulfur Heteroatoms, J. Electrochem. Soc. (2020)

6379 M.Stasiulewicz, A.Panuszko, M.Śmiechowski, P.Bruździak, et al., Effect of urea and glycine betaine on the hydration sphere of model molecules for the surface features of proteins, J. Mol. Liq. (2020)

6380 Qi Lai, Teng Fei, Ping Yin, Jean'ne M.Shreeve, 1,2,3-Triazole with Linear and Branched Catenated Nitrogen Chains —The Role of Regiochemistry in Energetic Materials, Chem. Eng. J. (2020)

6381 Yunfei Song, Shuo Chen, Fei Luo, Lanyi Sun, Absorption of Toluene Using Deep Eutectic Solvents: Quantum Chemical Calculations and Experimental Investigation, Ind. Eng. Chem. Res. (2020)

6382 Junqing Li, Lihua Kang, The density functional theory study of 2D nonmetallic catalyst defective graphene for acetylene hydration, Int. J. Quantum Chem. (2020)

6383 Dong-Hui Xu, Yang Chen, Si-Yuan Zhang, et al., Excitation Wavelength Dependent Charge Generation Dynamics in a Nonfullerene Organic Solar Cell Interface, Solar RRL (2020)

6384 Tao Wang, Zhubin Hu, Xiancheng Nie, et al., Thermochromic Aggregation-Induced Dual Phosphorescence via Temperature-Dependent sp3-Linked Donor-Acceptor Electronic Coupling, ChemRxiv (2020)

6385 Xie Liu, Peng Chen, Chengli Fan, et al., Influence of hydrogen bond strength between functional groups of organic pollutant and water molecules on ice impurity during suspension crystallization, Chin. J. Environ. Eng., 15, 1 (2021)

6386 Dongdong Wang, Tianxin Bai, Xue Wang, et al., Sensing Mechanism of Excited‐State Intermolecular Hydrogen Bond for Phthalimide: Indispensable Role of Dimethyl Sulfoxide, Chin. J. Chem. (2020)

6387 Qianqian Yin, Mengtian Liu, Yonghua Li, et al., Computational Study of Phosphate Adsorption on Mg/Ca Modified Biochar Structure in Aqueous Solution, Chemosphere (2020)

6388 Emmanuel A. Bisong, Hitler Louis, Tomsmith O. Unimuke, et al., Vibrational, electronic, spectroscopic properties, and NBO analysis of p-xylene, 3,6-difluoro-p-xylene, 3,6-dichloro-p-xylene and 3,6-dibromo-pxylene: DFT study, Heliyon, 6, e05783 (2020)

6389 Haoyue Zhang, Yurong Guo, Zibo Wu, et al., Unveiling the Theoretical Mechanism of Purely Organic Room Temperature Phosphorescence Emission and Heteroatomic Effects on Singlet-Triplet Intersystem Crossing for Isopropylthioxanthone Derivatives, J. Lumin. (2020)

6390 Ling Zhu, Huan Cheng, Wenhui Han, et al., Structure-Dependent Fenton Reactivity and Degradation Pathway of Methylimidazolium Ionic Liquids, ACS EST Water (2020)

6391 Nabil Omri, Yuxiang Bu, TD-DFT Studies on sp- and sp2-Hybridized Single Vacancy-Defected [60]Fullerene: Electronic Excitation and Nonlinear Optical Properties of C59 [9-4] and C59 [8-5] Isomers, J. Phys. Chem. A (2020)

6392 Nasimeh Lari Dashti, Afshan Mohajeri, Morphological engineering of carbon-based materials: in the quest of efficient catalysts for overall water splitting, Int. J. Hyd. Energy (2020)

6393 Honglei Xia, Xiujuan Qi, Wenquan Zhang, et al., New Insight into the Aromaticity of cyclo-N5– by Constructing 3D Arrays in Crystal Structures, Cryst. Growth Des. (2020)

6394 Mingtai Sun, Tian Wang, Xin Yang, et al., Facile mitochondria localized fluorescent probe for viscosity detection in living cells, Talanta, 225, 121996 (2021)

6395 Steve Scheiner, Competition between a Tetrel and Halogen Bond to a Common Lewis Acid, J. Phys. Chem. A (2020)

6396 He-Mei Yin, Nan Wu, Bi-Jian Zhou, et al., Slow-Release Drug–Drug Cocrystals of Oxaliplatin with Flavonoids: Delaying Hydrolysis and Reducing Toxicity, Cryst. Growth Des. (2020)

6397 Faizan Ullah, Sundus Irshad, Saima Khan, et al., Nonlinear optical response of first-row transition metal doped Al12P12 nanoclusters; a first-principles study, J. Phys. Chem. Solids (2020)

6398 B.B Harianto, Ade Irfansyah, Yuyun Suprapto, Low cost prototype simulation of spectrum analyzer base on GNU radio and RTL-SDR, IOP Conf. Ser.: Mater. Sci. Eng., 909, 012011 (2020)

6399 Chen Yang, Lei Chen, Wenkang Wu, et al., Investigating the Stabilizing Forces of Pentazolate Salts, ACS Appl. Energy Mater. (2020)



6402 R. Ghiasi, M. Rahimi, R. Ahmadi, QUANTUM-CHEMICAL INVESTIGATION OF THE COMPLEXATION OF TITANOCENE DICHLORIDE WITH C20 AND M+@C20 (M+ = Li, Na, K) CAGES, J. Struct. Chem., 61, 1681 (2020)



6405 Ricardo Pino-Rios, Miquel Solà, The Relative Stability of Indole Isomers Is a Consequence of the Glidewell-Lloyd Rule, J. Phys. Chem. A (2020)

6406 Reza Ghiasi, Rashin Emami, Maryam Vasfi Sofiyani, Cyclometalation in the (η3-C5H5)Co(η2-C2H2)(PMe3) and (η3-C9H7)Co(η2-C2H2) (PMe3) complexes: A computational investigation, J. Mol. Liq. (2020)

6407 Reza Ghiasi, Maryam Vasfi Sofiyani, Rashin Emami, Quantum‐chemical calculations on the slippage of cyclopentadienyl and indenyl ligands in the (η3‐dienyl)Ir(PX3)3; (X = H, F, Cl, Me) complexes, J. Chin. Chem. Soc. (2020)

6408 Rui Zhao, Li Sheng, Kunqi Gao, Theoretical prediction of the host of Helium: (HSiO3/2)n (n = 4, 6, 8) POSS material, Materials Today Commun. (2020)

6409 Maksym Fizer, Michael Filep, Oksana Fizer, Cetylpyridinium picrate: Spectroscopy, conductivity and DFT investigation of the structure of a new ionic liquid, J. Mol. Struct. (2020)

6410 Dongdong Feng, Dawei Guo, Yu Zhang, et al., Adsorption-enrichment characterization of CO2 and dynamic retention of free NH3 in functionalized biochar with H2O/NH3·H2O activation for promotion of new ammonia-based carbon capture, Chem. Eng. J., 409, 128193 (2021)

6411 Yong-jin Peng, He-Huang, Chang-jun Wang, et al., Probing the dynamical behavior in glass transition of PVPh-PEO blend, J. Nano-cryst. Solid., 554, 120561 (2021)

6412 Xun Kan, Guanqing Zhang, Yingying Luo, et al., Efficient catalytic removal of COS and H2S over graphitized 2D micro-meso-macroporous carbons endowed with ample nitrogen sites synthesized via mechanochemical carbonization, Green Energy Environ. (2020)

6413 Ye Tao, Lele Tang, Qi Wei, et al., Near-Infrared-Excitable Organic Ultralong Phosphorescence through Multiphoton Absorption, Research, 2020, 2904928 (2020)

6414 Chang-Sheng Wang, Qiao Sun, Felipe García, Cobalt-Catalyzed Intermolecular [2+2+2] Cycloaddition of Nitriles and Alkynes: Facile Synthesis of Polyarylpyridines and Their Mechanochemical Cyclodehydrogenation to Nitrogen-Containing Polyaromatics, ChemRxiv (2020)

6415 Fahad A. Alharthi, Nabil Al-Zaqri, Ali Alsalme, et al., Excited-state electronic properties, structural studies, noncovalent interactions, and inhibition of the novel severe acute respiratory syndrome coronavirus 2 proteins in Ripretinib by first-principle simulations, J. Mol. Liq., 324, 115134 (2021)

6416 J. Priscilla, D. Arul Dhas, I. Hubert Joe, S. Balachandran, Spectroscopic, electron localization function, chemical reactivity and antihypertensive activity study on hordenine alkaloid by density functional theory approach, J. Mol. Struct. (2020)

6417 Yuying Ma, Kai Zhang, Yuchen Zhang, et al., Intermolecular interaction on excited-state properties of fluoro-substituted thermally activated delayed fluorescence molecules with aggregation-induced emission: a theoretical perspective, Mol. Phys. (2020)

6418 Toon Verstraelen, William Adams, Leila Pujal, et al., IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files, J. Comput. Chem. (2020)

6419 Tingting Zhu, Ping Ning, Zezhi Chen, Structures and spectroscopic properties of low-energy candidate structures for toluene-(H2O)n (n=1–10) clusters, J. Mol. Liq. (2021)

6420 Renyer A.Costa, Gabriel de A.Barros, Jonathas N.da Silva, Experimental and theoretical study on spectral features, reactivity, solvation, topoisomerase I inhibition and in vitro cytotoxicity in human HepG2 cells of guadiscine and guadiscidine aporphine alkaloids, J. Mol. Struct. (2021)

6421 Guang-Yan Sun, Song Xiao, Long Yi Jin, Jianping Wang, The Mechanism of Selective Binding Ability between Opiate Metabolites and Acyclic Cucurbit[4]uril: an MD/DFT Study, Phys. Chem. Chem. Phys. (2021)

6422 Yuying Ma, Kai Zhang, Yuchen Zhang, et al., Effects of Secondary Acceptors on Excited-State Properties of Sky-Blue Thermally Activated Delayed Fluorescence Molecules: Luminescence Mechanism and Molecular Design, J. Phys. Chem. A (2021)

6423 Chao-Jing Sun, Guoyun Meng, Ya Li, et al., Millisecond Time-scale Photoluminescence of B–N-doped Tetrathienonaphthalene with Borane/Amine Substituents, Inorg. Chem. (2021)

6424 Chattarika Sukpattanacharoen, Nawee Kungwan, Theoretical insights of solvent effect on excited-state proton transfers of 2-aryl-3-hydroxyquinolone, J. Mol. Liq., 325, 115035 (2021)

6425 Anton V. Kuzmin, Bagrat A. Shainyan, Theoretical Density Functional Theory Study of Electrocatalytic Activity of MN4-Doped (M = Cu, Ag, and Zn) Single-Walled Carbon Nanotubes in Oxygen Reduction Reactions, ACS Omega (2020)

6426 Hongling Zhang, Mingxing Shi, Jianzhe Ma, et al., The interaction and mechanism between threonine-montmorillonite composite and Pb2+ or Cu2+: Experimental study and theory calculation, J. Mol. Liq. (2021)


6428 S. Kenouche, A. Belkadi, R. Djebaili, N. Melkemi, High regioselectivity in the amination reaction of isoquinolinequinone derivatives using conceptual DFT and NCI analysis, J. Mol. Graph. Model. (2021)

6429 Ming Li, Chengyu Wang, Di Wang, Jian Li, Structure-Dependent Photoluminescence of Europium(III) Coordination Oligomeric Silsesquioxane: Synthesis and Mechanism, ACS Omega (2020)

6430 Sidra Khan, Hasnain Sajid, Khurshid Ayub, Tariq Mahmood, Sensing of toxic Lewisite (L1, L2, and L3) molecules by graphdiyne nanoflake using density functional theory calculations and quantum theory of atoms in molecule analysis, J. Phys. Org. Chem. (2021)

6431 Zheyuan Liu, Xiaojiao Jin, Yanfeng Dang, Mechanistic Studies of Copper(I)-Catalyzed Stereoselective [2,3]-Sigmatropic Rearrangements of Diazoesters with Allylic Iodides/Sulfides, ACS Catal., 11, 691 (2021)

6432 Mostafa Khoshsefat, Mohsen Mogheiseh, Gholam Hossein Zohuri, Saeid Ahmadjo, Topological and Electronic Properties of Chlorine-Substituents on the α-Diimine Ni-based Catalysts, Polymer Science, Series B, 62, 602 (2020)

6433 Yuting He, Ding Jiang, Xue Li, et al., Efficient fixation of CO2 into carbonates by tertiary N-functionalized poly(ionic liquids): Experimental-theoretical investigation, J. CO2 Util., 44, 101427 (2021)

6434 Tian Lu, Minjie Li, Zhenpeng Yao, Wencong Lu, Accelerated Discovery of Boron-dipyrromethene Sensitizer for Solar Cells by Integrating Data Mining and First Principle, J. Materiomics (2021)

6435 Jipeng Xu, Su Xue, Jinli Zhang, et al., Molecular Design of the Amphiphilic Polymer as a Viscosity Reducer for Heavy Crude Oil: From Mesoscopic to Atomic Scale, Energy Fuels (2020)

6436 Jianjun Zhang, Yubin He, Kaiyu Zhang, et al., Cation‐dipole Interaction that Creates Ordered Ion Channels in an Anion Exchange Membrane for Fast OH− Conduction, AIChE J. (2021)

6437 Yingjie Li, Haiyu Chang, Hui Yan, et al., Reversible Absorption of Volatile Organic Compounds by Switchable-Hydrophilicity Solvents: A Case Study of Toluene with N,N-Dimethylcyclohexylamine, ACS Omega (2020)

6438 Eugene A. Katlenok, Anton V. Rozhkov, Oleg V. Levin, et al., Halogen Bonding Involving Palladium(II) as an XB Acceptor, Cryst. Growth Des. (2020)

6439 Emmanuel I. Ubana, Hitler Louis, Obieze C. Enudi, et al., DFT Study of the Structural, Electronic, Bonding Nature, NBO Analysis, and Thermodynamic Properties of Halogenated (F, Cl, Br) and Heteroatom (O, N, S) doped Cyclopropane, ResearchSquare (2021)

6440 He Jiang, Jibiao Jin, Zijie Wang, et al., Constructing Donor-resonance-Donor Molecules for Acceptor-Free Bipolar Organic Semiconductors, Research (2021)

6441 Wenqi Liu, Leighton O. Jones, Huang Wu, et al., Supramolecular Gold Stripping from Activated Carbon Using α-Cyclodextrin, J. Am. Chem. Soc. (2020)

6442 Wei Sun, Fei Wang, Bao Zhang, et al., A rechargeable zinc-air battery based on zinc peroxide chemistry, Science, 371, 46 (2021)

6443 Venkatesh Gude, Kumar Biradha, Effect of Noncovalent Interactions on the Intersystem Crossing Behavior in Charge-Transfer Cocrystals of 3,5-Dinitrobromobenzene, J. Phys. Chem. C (2020)

6444 Ruijuan Shi, Luojia Liu, Yong Lu, et al., In Situ Polymerized Conjugated Poly(pyrene‐4,5,9,10‐tetraone)/Carbon Nanotubes Composites for High‐Performance Cathode of Sodium Batteries, Adv. Energy Mater. (2020)

6445 Bin Shi, Li Yuan, Tianyu Tang, et al., Spectral analysis and density functional theory study of tert-butylhydroquinone. Acta Phys. Sin. (2021)

6446 Ming Lin, Xianwei Hu, Jiangyu Yu, et al., Raman spectroscopy and quantum theory calculations on complexes in the KF-AlF3-Al2O3 system, J. Mol. Liq. (2021)

6447 Bifa Cao, You Li, Qiao Zhou, et al., Synergistically improving myricetin ESIPT and antioxidant activity via dexterously trimming atomic electronegativity, J. Mol. Liq. (2021)

6448 Fu-de Ren, Wen-jing Shi, Duan-lin Cao, et al., A theoretical investigation into the cooperativity effect on the TNT melting point under external electric field, J. Mol. Model., 27, 4 (2021)

6449 Haydar A. Mohammad-Salim, Nivedita Acharjee, Hassan H. Abdallah, Insights into the mechanism and regioselectivity of the [3 + 2] cycloaddition reactions of cyclic nitrone to nitrile functions with a molecular electron density theory perspective, Theor. Chem. Acc., 140, 1 (2021)

6450 Bowen Li, Jianzhong Chen, Yong Lv, et al., Influence of Humidity on Fatigue Performance of CFRP: A Molecular Simulation, Polymers, 13, 140 (2021)

6451 Water distribution in confined space of single-wall carbon nanotube. Acta Phys. Sin. (2021)

6452 Shixun Sun, Jiaming Song, Naiyu Cui, et al., Research of weak interaction between water and different monolayer graphene systems, J. Mol. Graph. Model. (2021)

6453 Jiabin Yin, Xingxiang Guo, Yingxin Sun, et al., Understanding the Nanoconfinement Effect on the Ethanol-to-Propene Mechanism Catalyzed by Acidic ZSM-5 and FAU Zeolites, J. Phys. Chem. C (2021)

6454 Chao-Jiang Zhang, Hong-Guang Xu, Xi-Ling Xu, Wei-Jun Zheng, Anion Photoelectron Spectroscopy and Theoretical Studies of Al4C6–/0: Global Minimum Triangle-Shaped Structures and Hexacoordinated Aluminum, J. Phys. Chem. A (2021)

6455 Nor Ain Fathihah Abdullah, Sharizal Hasan, Lee Sin Ang, AIM and ELF bonding analyses of M–O and M–N (Metal= Ba, Y, Zr) in metal–complexes using DFT approach, Sci. Lett., 15, 90 (2021)

6456 Kei Ota, Rei Kinjo, Aromatic nature of neutral and dianionic 1,4-diaza-2,3,5,6-tetraborinine derivatives, RSC Adv., 11, 592 (2021)

6457 Qian Yang, Fan Xie, Tao Lu, et al., Hydrogen bonding interactions in the 1,1,1,3,3,3-hexafluoro-2-propanol∙∙∙1,4-dioxane complex: Rotational spectroscopy and density functional theory calculations, J. Mol. Spectrosc., 376, 111408 (2021)

6458 Mohammed El Idrissi, Mohamed El Ghozlani, Asli Eşme, et al., Mpro-SARS-CoV-2 Inhibitors and Various Chemical Reactivity of 1-Bromo- and 1-Chloro-4-vinylbenzene in [3 + 2] Cycloaddition Reactions, Organics, 2, 1 (2021)

6459 Jingxiong Gao, Songyi Han, Haiming Hua, et al., Phenyl TrifluoroMethane sulfonate as a novel electrolyte additive for enhancing performance of LiNi0·6Co0·2Mn0·2O2/Graphite cells working in wide temperature ranges, J. Power Sources., 487, 229416 (2021)

6460 Boqiang Gao, Qianqian Chang, Hu Yang, Selective adsorption of ofloxacin and ciprofloxacin from a binary system using lignin-based adsorbents: Quantitative analysis, adsorption mechanisms, and structure-activity relationship, Sci. Total Environ., 765, 144427 (2021)

6461 Youming Dong, Minling Gao, Weiwen Qiu, Zhengguo Song, Uptake of microplastics by carrots in presence of As (III): combined toxic effects, J. Harzard. Mater. (2021)

6462 Ze-Lin Zhu, Ling-Yang Hsu, Wun-Shan Tai, et al., Revealing the role of 1,2,4-triazolate fragment of blue-emitting bis-tridentate Ir(III) phosphors: photophysical properties, photo-stabilities and applications, Mater. Today Energy (2021)

6463 B.S. Hou, Q.H. Zhang, Y.Y. Li, et al., In-depth insight into the inhibition mechanism of pyrimidine derivatives on the corrosion of carbon steel in CO2-containing environment based on experiments and theoretical calculations, Corros. Sci. (2021)

6464 Kai Li, Dong-Hui Xu, Xin Wang, Xiangyang Liu, Ultrafast Channel I and Channel II Charge Generation Processes at a Nonfullerene Donor-Acceptor PTB7:PDI Interface is Crucial for Its Excellent Photovoltaic Performance, Phys. Chem. Chem. Phys. (2021)

6465 Suming Jing, Zhenming Jiang, Qingjie Jiao, et al., 3,5-difluoro-2,4,6-trinitroanisole: promising melt-cast insensitive explosives instead of TNT, J. Energ. Mater. (2021)

6466 Fei Sun, Chaowei Yang, Zhibin Qu, et al., Inexpensive activated coke electrocatalyst for high-efficiency hydrogen peroxide production: coupling effects of amorphous carbon cluster and oxygen dopant, Appl. Catal. B (2021)

6467 Paola Peluso, Alessandro Dessì, Roberto Dallocchio, et al., Enantioseparation of 5,5′-Dibromo-2,2′-dichloro-3-selanyl-4,4′-bipyridines on Polysaccharide-Based Chiral Stationary Phases Exploring Chalcogen Bonds in Liquid-Phase Chromatography, Molecules, 26, 221 (2021)

6468 Yusi Peng, Chenglong Lin, Li Long, et al., Charge-Transfer Resonance and Electromagnetic Enhancement Synergistically Enabling MXenes with Excellent SERS Sensitivity for SARS-CoV-2 S Protein Detection, Nano-Micro Lett., 13, 52 (2021)

6469 Mriganka Sekhar Manna, Chandan Kumar Das, Susanta Ghanta, Design of C-H-N-O based new hetero-cyclic high energy density molecules: a theoretical survey, Struct. Chem. (2021)

6470 Mina Ahraminejad, Reza Ghiasi, Bita Mohtat, Roya Ahmadi, Computational investigation of the substituent effect in the [2 + 4] Diels–Alder cycloaddition reactions of HSi≡Si(para‐C6H4X) with benzene, J. Chin. Chem. Soc. (2021)

6471 Chaima Daghar, Noureddine Issaoui, Thierry Roisnel, et al., Empirical and computational studies on newly synthesis cyclohexylammonium perchlorate, J. Mol. Struct. (2021)

6472 Shengqiang Zhou, Xiyuan Sun, Gang Jiang, A DFT study on the adsorption of nucleobases with Au20, J. Mol. Model., 27, 29 (2021)

6473 Jin Lin, Qiangsheng Sun, Wei Sun, A DFT study on the C–H oxidation reactivity of Fe(IV)–oxo species with N4/N5 ligands derived from L-proline, RSC Adv., 11, 2293 (2021)

6474 Dawei Wu, Jing Liu, Yingju Yang, et al., The role of SO2 in arsenic removal by carbon-based sorbents: A DFT study, Chem. Eng. J. (2021)

6475 Yanan Wang, Yurong Guo, Zibo Wu, et al., Conformational torsion, intramolecular hydrogen bonding and solvent effects in intersystem crossing of singlet-triplet excited states for heavy-atom-free organic long persistent luminescence, J. Mol. Liq. (2021)

6476 Amrit Singh, Amritpal Singh, Amanjot, Role of non-conventional hydrogen bonding in controlling regioselectivity for nucleophilic aromatic substitution of 4,6-dinitroisoindoline-1,3-dione with 1,2,3-triazole isomers: a computational studies, Struct. Chem. (2021)

6477 Akbar Ali, Aleksey Kuznetsov, Muhammad Usman Khan, 2-Amino-6-Methylpyridine Based Co-Crystal Salt Formation Using Succinic Acid: Single-Crystal Analysis and Computational Exploration, J. Mol. Struct. (2021)

6478 Shanshan Ma, Meishan Wang, Yanli Liu, Ab initio study of spectroscopic properties at anharmonic force fields of LiNH2, J. Mol. Model., 27, 33 (2021)

6479 Weixuan Zeng, Ouissam El Bakouri, Dariusz W. Szczepanik, et al., Excited State Character of Cibalackrot-Type Compounds Interpreted in Terms of Hückel-Aromaticity: A Rational for Singlet Fission Chromophore Design, ChemRxiv (2021)

6480 Liqiang Liu, Hongmei Qu, Xiaomin Li, et al., Novel naphthalimide derived fluorescent probe based on aggregation-induced emission for turn-on detection of hydrogen sulfide, Tetrahedron (2021)

6481 Jinfeng Zhao, Bing Jin, Unraveling photo-excited behaviors and proton transfer mechanisms for coexisting 5-methoxy-salicylaldhyde azine isomers, J. Mol. Liq. (2021)

6482 Yin Zheng, Tianzhu Qin, Weiwei Zi, Enantioselective Inverse Electron Demand (3 + 2) Cycloaddition of Palladium-Oxyallyl Enabled by a Hydrogen-Bond-Donating Ligand, J. Am. Chem. Soc. (2021)

6483 B. Gassoumi, F. E. Ben Mohamed, N. Khedmi, et al., Theoretical assessment of calix[4]arene-N-β-ketoimine (n=1–4) derivatives: Conformational studies, optoelectronic, and sensing of Cu2+cation, J. Mol. Model., 27, 16 (2021)

6484 Masoome Sheikhi, Yavar Ahmadi, Sadegh Kaviani, Siyamak Shahab, Molecular modeling investigation of adsorption of Zolinza drug on surfaces of the B12N12 and Al12N12 nanocages, Struct. Chem. (2021)

6485 Shijie Wang, Huiqin Wang, Nana Tian, Hong Yan, Insights for diastereoselectivity in synthesis of 2,3-dihydropyrroles by photochemical ring contraction of 1,4-dihydropyridines, Tetrahedron Lett. (2021)

6486 Hossein Sabet-Sarvestani, Hossein Eshghi, Theoretical introduction and design of Si/N catalysts as efficient reducing agents in CO2 hydroboration by planar Si/N π-conjugated molecules, Struct. Chem. (2021)

6487 Zhenfei Yang, Xinnian Xia, Luhua Shao, et al., Efficient photocatalytic degradation of tetracycline under visible light by Z-scheme Ag3PO4/mixed-valence MIL-88A(Fe) heterojunctions: mechanism insight, degradation pathways and DFT calculation, Chem. Eng. J. (2021)

6488 Atyeh Rahmanzadeh, Mahyar Rezvani, Masoud Darvish Ganji, Understanding the interaction properties of an eco-friendly corrosion inhibitor on Zn (1 1 0) surface: Comprehensive DFT-based MD simulation, ResearchSquare (2021)

6489 Fan Zhang, Tiantian Li, Wanting Chen, et al., Highly stable electron-withdrawing Cdouble bondO link-free backbone with branched cationic side chain as anion exchange membrane, J. Membrane Sci. (2021)

6490 Vera V. Voinova, Nikita A. Selivanov, Ivan V. Plyushchenko, et al., Fused 1,2-Diboraoxazoles Based on closo-Decaborate Anion–Novel Members of Diboroheterocycle Class, Molecules, 26, 248 (2021)

6491 Jia Wei, Yuanzuo Li, Peng Song, et al., Effect of Polymerization on the Charge-Transfer Mechanism in the One (Two)-Photon Absorption Process of D–A-Type Triphenylamine Derivatives, J. Phys. Chem. A (2021)

6492 Ivaylo Tankov, Rumyana Yankova, Nature of the chemical interactions in the multifunctional ionic liquid tris(2-aminothiazolium) hydrogen sulfate sulfate monohydrate, J. Mol. Liq. (2021)

6493 Yadong Liu, Rui Li, Yahong Liu, et al., Theoretical study on the electronic structure of NaS including spin-orbit coupling, J. Quant. Spectrosc. Ra. (2021)

6494 K. Anbazhakan, R. Praveena, K. Sadasivam, Theoretical insight on antioxidant potency of kanzakiflavone-2 and its derivatives, Struct. Chem. (2021)

6495 Liying Mu, Wenjing Fan, Xiang-Ai Yuan, Mechanistic insights into the C(sp3)-H heteroarylation of amides and Fukui function analysis of regioselectivity, Mol. Catal., 502, 111394 (2021)

6496 Mikhail A. Bondarenko, Alexander S. Novikov, Pavel A. Abramov, et al., 2,3,4,5-Tetraiodopyrrole as a building block for halogen bonding: formation of supramolecular hybrids with organic iodide salts in solid state, J. Mol. Struct. (2021)

6497 Wenliu Zhuang, Suhao Wang, Qiang Tao, et al., Synthesis and Electronic Properties of Diketopyrrolopyrrole-Based Polymers with and without Ring-Fusion, Macromolecules (2021)

6498 Constantinos A. Tsipis, Evangelos G. Bakalbassis, Stavroula A. Zisopoulou, John K. Gallos, Probing the anomeric effect and mechanism of isomerization of oxazinane rings by DFT methods, Org. Biomol. Chem. (2021)

6499 Saba Hadidi, Farshad Shiri, High selective gas-phase rearrangement reaction of TCDD induced by excess electron attachment: theoretical insight on the decomposition mechanism of one of the most toxic chemical known to science, Chemosphere (2021)

6500 Fajar I. Pambudi, Niko Prasetyo, Insight into the Structure of the Heulandite-type Zeolite Containing Aromatic Compounds using Periodic Density Functional Theory, Mater. Today Commun. (2021)

6501 Shuang Yue, Chunbo Wang, Ziyang Xu, et al., A theoretical exploration of the effect and mechanism of CO on NO2 heterogeneous reduction over carbonaceous surfaces, Fuel., 290, 120102 (2021)

6502 Tong Wei, Zhilin Yang, Mi Zhou, et al., Comparison of biotransformation mechanisms of 2, 4, 6-trinitrotoluene and its hydride-Meisenheimer metabolite by the old yellow enzyme family of flavoproteins, Energ. Mater. Front. (2021)

6503 Taiping Hu, Zeyi Tu, Guangchao Han, Yuanping Yi, Origin of High-Efficiency Near-Infrared Organic Thermally Activated Delayed Fluorescence: The Role of Electronic Polarization, J. Phys. Chem. C (2021)

6504 Luis O. de Araujo, Alfredo L. Neto, Lucas Scalon, et al., Electron-vibrational coupling on the absorption spectrum of dithienyl-diketopyrrolopyrrole dye, Dyes Pigments (2021)

6505 Mariusz Michalczyk, Magdalena Malik, Wiktor Zierkiewicz, Steve Scheiner, Experimental and Theoretical Studies of Dimers Stabilized by Two Chalcogen Bonds in the Presence of a N···N Pnicogen Bond, J. Phys. Chem. A (2021)

6506 Jun Lu, Qing-Hua Lu, Xiao-Jun Li, Study on the growth patterns and simulated photoelectron spectroscopy of double vanadium atoms doped silicon clusters V2Sin(n ≤ 12) and their anions, Mol. Phys. (2021)

6507 Yuntian Xiao, Ling Zhou, Hongxun Hao, et al., Cocrystals of Propylthiouracil and Nutraceuticals toward Sustained-Release: Design, Structure Analysis, and Solid-State Characterization, Cryst. Growth Des. (2021)

6508 Steve Scheiner, Comparison of Bifurcated Halogen with Hydrogen Bonds, Molecules, 26, 350 (2021)

6509 Fangjia Fu, Kang Liao, Ziteng Liu, et al., Controlled Fluorescence Enhancement of DNA-Binding Dye Through Chain Length Match between Oligoguanine and TOTO, J. Phys. Chem. B (2021)

6510 Shuangyu Wang, Jiaqi Liu, Peng Cheng, et al., Application of an immobilized ionic liquid for the preparation of hydroxylamine via hydrolysis of cyclohexanone oxime, ZAAC (2021)

6511 Peipei Li, Menghang Li, Fan Zhang, et al., High-efficient nucleic acid separation from animal tissue samples via surface modified magnetic nanoparticles, Sep. Purif. Technol., 262, 118348 (2021) (Multiwfn was not properly cited!)

6512 Guoqing Wu, Ying Liu, Guangliang Liu, et al., Characterizing the electronic structure of ionic liquid/benzene catalysts for the isobutane alkylation, J. Mol. Liq. (2021)

6513 Tian Lu, Qinxue Chen, Interaction Region Indicator (IRI): A Very Simple Real Space Function Clearly Revealing Both Chemical Bonds and Weak Interactions, ChemRxiv (2021)

6514 Zeyu Liu, Tian Lu, Aihua Yuan, et al., Remarkable Size Effect on Photophysical and Nonlinear Optical Properties of All-Carboatomic Rings, Cyclo[18]carbon and Its Analogues, ChemRxiv (2021)

6515 Remarkable Size Effect on Photophysical and Nonlinear Optical Properties of All-Carboatomic Rings, Cyclo[18]carbon and Its Analogues, ChemRxiv (2021)

6516 Azam Marjani, Mehdi Ghambarian, Mohammad Ghashghaee, Alkali metal doping of black phosphorus monolayer for ultrasensitive capture and detection of nitrogen dioxide, Sci. Rep., 11, 842 (2021)

6517 Chaofeng Huang, Yaping Wen, Jin Ma, et al., Unraveling fundamental active units in carbon nitride for photocatalytic oxidation reactions, Nat. Commun., 12, 320 (2021) (Multiwfn was not properly cited!)

6518 Weijie Chi, Chao Wang, Xiaogang Liu, State-crossing from a Locally Excited to an Electron Transfer State(SLEET) Model Rationalizing the Aggregation-induced Emission Mechanism of (Bi)piperidylanthracenes, Chem. Res. Chin. Univ. (2021)

6519 Fan Yua, Zhaoman Zhoua, Jiajia Songa, Yanying Zhao, DFT and AFIR study on the copper(I)-catalyzed mechanism of 5-enamine-trisubstituted-1,2,3-triazole synthesis via C–N cross-coupling and the origin of ring-opening of 2H-azirines, RSC Adv., 11, 2744 (2021)

6520 Meifang Chen, Shengrui Tong, Zhen Wang, et al., Reaction mechanism and kinetics of Criegee intermediate and hydroperoxymethyl formate, J. Environ. Sci., 105, 128 (2021)

6521 Hong Chen, Zonghua Wang, Peng Zhao, et al., Comparative study of the hydrogen bonding properties between bis(fluorosulfonyl)imide/bis(trifluoromethyl)sulfonylimide-based ether-functionalized ionic liquids and methanol, J. Mol. Liq. (2021)

6522 Niloufar Dorosti, Soghra Nikpour, Foroogh Molaei, Maciej Kubicki, A triorganotin(IV) cocrystal with pyridinic phosphoramide: crystal structure and DFT calculations, Chem. Papers (2021)

6523 Qiushuang Xu, Yanli Liu, Chunyue Wang, et al., Photophysical Investigation of Maleimide Units Substituted [5]Carbohelicene Derivatives: Absorption, Emission, ECD and CPL Spectral-shapes, J. Lumin. (2021) (Multiwfn was not properly cited!)

6524 Cheng-Cheng Feng, Zhang Zhang, Zi-Rui Wang, et al., Experimental and Theoretical Studies on Effects of Structural Modification of Tin Nanoclusters for Third-Order Nonlinear Optical Properties, Inorg. Chem. (2021)

6525 Kejun Chen, Maoqi Cao, Yiyang Lin, et al., Substituent-induced electronic localization of nickel phthalocyanine with enhanced electrocatalytic CO2 reduction, ResearchSquare (2021)

6526 Xuwen Chen, Davide Vione, Thomas Borch, et al., Nano-MoO2 activates peroxymonosulfate for the degradation of PAH derivatives, Water Res., 192, 116834 (2021) (Multiwfn was not properly cited!)

6527 Shang Wang, Yan Xu, Xiao-Wei Yu, A phenylalanine dynamic switch controls the interfacial activation of Rhizopus chinensis lipase, Int. J. Biol. Macro., 173, 1 (2021)

6528 Yu Fan, Youzhen Li, Xi Shu, et al., Complexation and Separation of Trivalent Actinides and Lanthanides by a Novel DGA Derived from Macrocyclic Crown Ether: Synthesis, Extraction, and Spectroscopic and Density Functional Theory Studies, ACS Omega (2021)

6529 Mohsen Doust Mohammadi, Hewa Y. Abdullah, Adsorption of 1-chloro-1,2,2,2-tetrafluoroethane on pristine, Al, Ga-doped boron nitride nanotubes a study involving PBC-DFT, NBO analysis, and QTAIM, Can. J. Chem. (2021)

6530 Wanxiang Zhang, Zhaoyuan Ma, Xingyi Liu, et al., Molecular Mechanism and Absorption Performance Evaluation of CO2 Capture from the PCC Process by Monoethanolamine-Based Deep Eutectic Solvents, Ind. Eng. Chem. Res. (2021)

6531 Xin Li, Linsen Zhou, Zheng Cheng, et al., Synthesis of Tautomerization-inhibited Diamino Substituted Tetraphenylethene Derivatives with Different Mechanochromism: The Vital Role of Chlorine, Mater. Chem. Front. (2021)

6532 Chenzhe Xu, Zheng Zhang, Suicai Zhang, et al., Manipulation of Perovskite Crystallization Kinetics via Lewis Base Additives, Adv. Funct. Mater. (2021)

6533 Hongling Zhang, Feng Zhao, Mingzhu Xia, Fengyun Wang, Microscopic adsorption mechanism of montmorillonite for common ciprofloxacin emerging contaminant: Molecular dynamics simulation and Multiwfn wave function analysis, Colloid. Surf. A (2021)

6534 Xi Chen, Hidehiro Sakurai, Huan Wang, et al., Theoretical study on the molecular stacking interaction and charge transport properties of triazasumanene crystals -from explanation to prediction, Phys. Chem. Chem. Phys. (2021)

6535 Arooba Sharif, Sobia Jabeen, Saleem Iqbal, Javed Iqbal, Tuning the optoelectronic properties of dibenzochrysene (DBC) based small molecules for organic solar cells, Mat. Sci. Semicon. Proc., 127, 105689 (2021)

6536 Hasnain Sajid, Faizan Ullah, Sidra Khan, et al., Remarkable static and dynamic NLO response of alkali and superalkali doped macrocyclic [hexa-]thiophene complexes; a DFT approach, RSC Adv., 11, 4118 (2021)

6537 Demin Ren, Oskar Smaga, Xinliang Fu, et al., From Antiaromatic Norcorrolatonickel(II) to Aromatic and Nonaromatic Zwitterions: Innocent Ligands with Unbalanced Charge of the Core, Org. Lett. (2021)

6538 Jiaqian Wan, Yehong Gong, Zhengdong Xu, et al., Molecular dynamics simulations reveal the destabilization mechanism of Alzheimer's disease-related tau R3-R4 Protofilament by norepinephrine, Biophys. J. (2021)

6539 Jian-Xiong Yang, Yan Alexander Wang, How Long Can A C–C σ-Single Bond Be? . Phys. Chem. A (2021)

6540 Tat’yana F. Savel’yeva, Olga V. Khromova, Vladimir A. Larionov, et al., Expanding the Family of Octahedral Chiral-at-Metal Cobalt(III) Catalysts by Introducing Tertiary Amine Moiety Into the Ligan, Catalysts, 11, 152 (2021)

6541 Ruobing Wang, Chan Zou, Effects of CO2/NO/SO2 in flue gas on selenium adsorption on carbonaceous surface, Can. J. Chem. Eng. (2021)

6542 Payam Dana, Hamid Reza Shamlouei, Afsaneh Maleki, Sadif A. Shirvan, Push–pull effect to improve the electronic and optical properties of [7] circulene, J. Chin. Chem. Soc. (2021)

6543 Yuyu Pan, Yao Guo, Mei Zhao, et al., Multiple “Hot exciton” channels molecular design in organic electroluminescence materials: a theoretical investigation, Mater. Adv. (2021)

6544 Benedetta M. Squeo, Aggelos Avramopoulos, Alkmini D. Nega, Far-Red to Near Infrared Emissive Aqueous Nanoparticles Based on a New Organic Material with Three BODIPY Dyes at the Periphery of the Core: A Combined Experimental and Theoretical Study, Electron. Mater., 2, 24 (2021)

6545 Yu-Chen Wang, Shishi Feng, WanZhen Liang, Yi Zhao, Electronic Couplings for Photoinduced Charge Transfer and Excitation Energy Transfer Based on Fragment Particle–Hole Densities, J. Phys. Chem. Lett., 12, 1032 (2021)

6546 Brent Lindquist-Kleissler, John S. Wenger, Timothy C. Johnstone, Analysis of Oxygen–Pnictogen Bonding with Full Bond Path Topological Analysis of the Electron Density, Inorg. Chem. (2021)

6547 Monther Zreid, Zahra A. Tabasi, Yuming Zhao, Comparative studies of the noncovalent interactions in the single‐crystal packing of pyrene, pyrene‐4,5‐dione, and pyrene‐4,5,9,10‐tetraone, J. Phys. Org. Chem. (2021)

6548 Jinhu Wang, Cheng Wang, Han Zhang, et al., Mass spectral and theoretical investigations of the transient proton-bound dimers on the cleavage processes of the peptide GHK and its analogues, RSC Adv., 11, 4077 (2021)

6549 Sevilya N. Yunusovaa, Alexander S. Novikov, Natalia S. Soldatova, et al., Iodonium salts as efficient iodine(III)-based noncovalent organocatalysts for Knorr-type reactions, RSC Adv., 11, 4574 (2021)

6550 Jing Li, Ying Han, Chuan-Feng Chen, Synthesis of Chiral Helic[1]triptycene[3]arenes and Their Enantioselective Recognition Towards Chiral Guests Containing Aminoindan Groups, Molecules, 26, 536 (2021)

6551 Yu-Chen Wei, Shin-Wei Shen, Cheng-Ham Wu, et al., Through-Space Exciton Delocalization in Segregated HJ-Crystalline Molecular Aggregates, J. Phys. Chem. A (2021)

6552 Mahmoud A. A. Ibrahim, Sherif M. A. Saad, Jabir H. Al-Fahemi, et al., External electric field effects on the σ-hole and lone-pair hole interactions of group V elements: a comparative investigation, RSC Adv., 11, 4022 (2021)

6553 Mingxue Li, Qiong Mei, Dandan Han, et al., The roles of HO•, ClO• and BrO• radicals in caffeine degradation: A theoretical study, Sci. Total Environ. (2021)

6554 Nan Li, Zhi Wang, Ming Wang, et al., Swelling-controlled positioning of nanofillers through a polyamide layer in thin-film nanocomposite membranes for CO2 separation, J. Membrane. Sci. (2021)

6555 Guocai Tian, Huanhuan Du, Hongmei Zhang, First Principle Analysis on Pyridine Amide Derivatives’ Adsorption Behavior on the Pt (111) Surface, Crystals, 11, 98 (2021)

6556 Artem Olegovich Surov, Alexander P. Voronin, Nikita Vasilev, et al., Novel cocrystals of the potent 1,2,4-thiadiazole-based neuroprotector with carboxylic acids: virtual screening, crystal structures and solubility performance, New J. Chem. (2021)

6557 Jiashu Huang, Xiaoshan Zheng, Yang Liu, et al., Integration of Oxygen Vacancies into BiOI via a Facile Alkaline Earth Ion-Doping Strategy for the Enhanced Photocatalytic Performance toward Indometacin Remediation, J. Harzard. Mater. (2021)

6558 Ying Wang, Jiazhuo Li, Zhiwei Zhou, et al., Halo-fluorescein for photodynamic bacteria inactivation in extremely acidic conditions, Nat. Commun., 12, 526 (2021)

6559 Qian Zhang, Yongzhong Jia, Jinhe Sun, et al., Lithium isotope separation effect of N-phenylaza-15-crown-5, J. Mol. Liq. (2021)

6560 Li-Na Wu, Ming-Yang Li, Ming-Yue Sui, et al., Achieve Panchromatic Absorption for All-Small-Molecule Organic Solar Cells Based on Mono-Porphyrin Molecule by π Bridge Modification, Mater. Today Energy (2021)

6561 Bisheng Tan, Chuanguo Chai, Kaiyuan Tan, et al., Molecular polarizabilities of some energetic compounds, J. Mol. Model., 27, 51 (2021)

6562 Chen Zhu, Jing-Pei Cao, Zhen Yang, et al., Study on hydrodeoxygenation mechanism of anisole over Ni (111) by first-principles calculation, Mol. Catal. (2021)

6563 Masoud Arabieh, Mansour Zahedi, The effect of external electric field and metal impurities on the interaction of HF and boraphene: a computational study, J. Mol. Model., 27, 50 (2021)

6564 Naveen Kosar, Hira Tahir, Khurshid Ayub, et al., Theoretical modification of C24 fullerene with single and multiple alkaline earth metal atoms for their potential use as NLO materials, J. Phys. Chem. Solids (2021) (Multiwfn was not properly cited!)

6565 Alfredo Leithold Neto, Lucas Scalon, Luis Octavio de Araujo, et al., New insights into DPP3Th and C70 based planar solar cells: A study combining DFT and experimental approach, Chem. Mater. Phys., 262, 124271 (2021)

6566 Zhen Zhang, Jiayi Li, Chaoying Wan, et al., Understanding H2O2-Induced Thermo-Oxidative Reclamation of Vulcanized Styrene Butadiene Rubber at Low Temperatures, ACS Sustainable Chem. Eng. (2021)

6567 Fenfen Ma, Xiaoyan Zheng, Liangxu Xie, Zesheng Li, Sequence-dependent nanomolar binding of tripeptides containing N-terminal phenylalanine by Cucurbit[7]uril: A theoretical study, J. Mol. Liq. (2021)

6568 Jiaping Zhu, Jielai Xu, Chaojian Yao, et al., A new 3D Ag(I)-based high energy metal organic frameworks (HE-MOFs): synthesis, crystal structure and explosive performance, New J. Chem. (2021)

6569 Bo-Hua Zhang, Jun-An Li, Min Wang, et al., From Luminescence Quenching to High-efficiency Phosphorescence: A Theoretical Study on the Monomer to Dimer of Platinum (II) Complexes with Both 2‑Pyridylimidazol-2-ylidene and Bipyrazolate Chelates, Phys. Chem. Chem. Phys. (2021)

6570 Gabriela S. Ludovico, Itallo H. S. Barros, Loide O. Sallum, et al., A new isostructural halogenated chalcone with optical properties, J. Mol. Model., 27, 52 (2021)

6571 Nguyen Van Trang, Nguyen Minh Tam, Tran Ngoc Dung, Minh Tho Nguyen, A theoretical design of bipolar host materials for blue phosphorescent OLED, J. Mol. Graph. Model. (2021)

6572 Mahmoud A. A. Ibrahim, Ossama A. M. Ahmed, Sabry El-Taher, et al., Cospatial σ-Hole and Lone Pair Interactions of Square-Pyramidal Pentavalent Halogen Compounds with π-Systems: A Quantum Mechanical Study, ACS Omega (2021)

6573 Ramling S. Mathpati, Vikas D. Ghule, Srinivas Dharavath, Nitrogen‐rich Compounds with Multiple Azole Rings: Gas Generant, Enthalpy Enhancer and Applicable Cationic Component, Asian J. Org. Chem. (2021)

6574 Ze Sun, Lei Su, Doudou Yao, et al., Selective Separation of HNO3 and HCl by Extraction: The Investigation on the Noncovalent Interaction between Extractants and Acids by Density Functional Theory, J. Phys. Chem. B (2021)

6575 Praveenkumar Sappidi, Xiaoyang Liu, Kathryn E. O’Harra, et al., How Do Ionic Liquids “Fold” Ionenes? Computational and Experimental Analysis of Imidazolium Polymers Based on Ether and Alkyl Chain Variations Dissolved in an Ionic Liquid, Macromolecules (2021)

6576 Warinthon Chansen, Jen-Shiang K.Yu, Nawee Kungwan, A TD-DFT Molecular Screening for Fluorescence Probe based on Excited-State Intramolecular Proton Transfer of 2’-Hydroxychalcone Derivatives, J. Photochem. Photobiol. A (2021)

6577 Weiwei Kang, Yan Cui, Yongzhen Yang, An acid induction strategy to construct an ultralight and durable amino-functionalized graphene oxide aerogel for enhanced quinoline pollutants extraction from coking wastewater, Chem. Eng. J. (2021)

6578 Maedeh kamel, Ali morsali, Heidar Raissi, Kamal Mohammadifard, Theoretical insights into the intermolecular and mechanisms of covalent interaction of Flutamide drug with COOH and COCl functionalized carbon nanotubes: A DFT approach, Chem. Rev. Lett., 3, 23 (2021)

6579 Chebil Samaher, Chemek Mourad, Kamel Alimi, Theoretical investigations about the effect of electron-withdrawing groups on proprieties of A-π-D-π-A type small molecules donor for organic solar cells, J. Mol. Model., 27, 54 (2021)

6580 He Wang, Han Wang, Guoshuai Liu, Qun Yan, In-situ Pyrolysis of Taihu Blue Algae Biomass as Appealing Porous Carbon Adsorbent for CO2 Capture: Role of the Intrinsic N, Sci. Total Environ. (2021)

6581 Anna Komasa, Elżbieta Bartoszak-Adamska, Zofia Dega-Szafran, Mateusz Gołdyn, Mirosław Szafran, A new diastereomeric type of N-morpholino-spiro derivative. Structural, spectroscopic and computational studies, J. Mol. Struct. (2021)

6582 Yue Fang, Tongkui Yue, Sai Li, et al., Molecular Dynamics Simulations of Self-Healing Topological Copolymers with a Comblike Structure, Macromolecules (2021)

6583 Yanxi Chen, Renli Yin, Lixi Zeng, et al., Insight into the effects of hydroxyl groups on the rates and pathways of tetracycline antibiotics degradation in the carbon black activated peroxydisulfate oxidation process, J. Harzard. Mater. (2021)

6584 Jing Ma, Yutong Wang, Xueqing Yang, et al., DFT Study on the Chemical Absorption Mechanism of CO2 in Diamino Protic Ionic Liquids, J. Phys. Chem. B (2021)

6585 Jie Li, Zhongteng Wang, Juan Yang, et al., “On-off-on” Fluorescence Switch of Graphene Quantum Dots: A Cationic Control Strategy, Appl. Surf. Sci. (2021)

6586 Lei Xu, Xiao Yang, Zhipeng Wang, et al., Unfolding the Extraction and Complexation Behaviors of Trivalent f-Block Elements by a Tetradentate N,O-Hybrid Phenanthroline Derived Phosphine Oxide Ligand, Inorg. Chem. (2021)

6587 Nivedita Acharjee, Haydar A. Mohammad‐Salim, Mrinmoy Chakraborty, et al., Unveiling the high regioselectivity and stereoselectivity within the synthesis of spirooxindolenitropyrrolidine: A molecular electron density theory perspective, J. Phys. Org. Chem. (2021)

6588 Wei Li, Jiaye Jin, Xiaonan Wu, et al., Infrared photodissociation spectroscopic and theoretical study of H n C4O+ (n = 1, 2) cation clusters in the gas phase, Mol. Phys. (2021)

6589 Menghui Xiao, Xinghui Jin, Jianhua Zhou, Bingcheng Hu, 1,2,5-Oxadiazole-1,2,3,4-tetrazole-based high-energy materials: molecular design and screening, Struct. Chem. (2021)

6590 Zihe Yan, Jianfeng Xue, Min Zhou, et al., Dynamic Monitoring of Phase-Separated Biomolecular Condensates by Photoluminescence Lifetime Imaging, Anal. Chem. (2021) (Multiwfn was not properly cited!)

6591 Liang Tan, Jiamei Zhu, Xiaodong He, et al., The mechanism of toluene absorption by phosphonium ionic liquids with multiple sites, J. Mol. Liq. (2021)

6592 Meng-Yang Li, Yao-Xiao Zhao, Kun Yuan, et al., Lithium-bromine exchange reaction on C60: First theoretical proposal of stable singlet fullerene carbene without heteroatom, Org. Chem. Front. (2021)

6593 Márcia M. Marinho, Francisco Wagner Q.Almeida-Neto, Emanuelle M. Marinho, et al., Quantum computational investigations and molecular docking studies on amentoflavone, Heliyon, 7, e06079 (2021)

6594 Moses M. Edim, Obieze C. Enudi, Bassey B. Asuquo, et al., Aromaticity indices, electronic structural properties, and fuzzy atomic space investigations of naphthalene and its aza-derivatives, Heliyon, 7, e06138 (2021)

6595 Yan Song, Hongshan Chen, Yan Zhang, Yuehong Yin, High‐capacity hydrogen storage on Li‐decorated B16N16, Environ. Prog. Sustain. (2021)

6596 Hongling Zhang, Jianzhe Ma, Mingxing Shi, et al., Adsorption of two β-blocker pollutants on modified montmorillonite with environment-friendly cationic surfactant containing amide group: batch adsorption experiments and Multiwfn wave function analysis, J. Colloid Interf. Sci. (2021)

6597 Yao-Dong Song, Qian-Ting Wang, Theoretical study of the mixed π-conjugated bridge effect on the nonlinear optical properties of corannulene derivative, J. Mol. Model., 27, 66 (2021)

6598 Xiuting Chen, Zhixin Xiong, Yu Gong, HMNTA Complexes of Tetravalent Metal Ions: On the Roles of Carbonyl Oxygen and Amine Nitrogen in the Stabilization of Gas-Phase M(HMNTA)24+ Complexes, J. Am. Soc. Mass Spectrom. (2021)

6599 S. Krishnan, K. Senthilkumar, The influence of the shape and configuration of sensitizer molecules on the efficiency of DSSCs: a theoretical insight, RSC Adv., 11, 5556 (2021)

6600 P. C. Sumayya, Godsa Merin Babu, K. Muraleedharan, Quantum chemical investigation of the antiradical property of avenanthramides, oat phenolics, Heliyon, 7, e06125 (2021)

6601 Yong-Peng Shen, Hong-Xue Cai, Fang-Yuan Chen, et al., A relativistic DFT probe for small-molecule activation mediated by low-valence uranium metallocenes, New J. Chem. (2021)

6602 Zhengyan Zhao, Wei Liu, Yantao Shi, et al., An insight into the reaction mechanism of CO2 photoreduction catalyzed by atomically dispersed Fe atoms supported on graphitic carbon nitride, Phys. Chem. Chem. Phys. (2021)

6603 Muhammad Ramzan Saeed Ashraf Janjua, Theoretical Framework for Encapsulation of Inorganic B12N12 Nanoclusters with Alkaline Earth Metals for Efficient Hydrogen Adsorption: A Step Forward toward Hydrogen Storage Materials, Inorg. Chem. (2021)

6604 Mingxue Li, Qiong Mei, Bo Wei, et al., Mechanism and kinetics of ClOradical dot-mediated degradation of aromatic compounds in aqueous solution: DFT and QSAR studies, Chem. Eng. J., 412, 128728 (2021)

6605 Meng Li, Xin He, Jie Chen, et al., Density Functional Theory and Information-Theoretic Approach Study on the Origin of Homochirality in Helical Structures, J. Phys. Chem. A (2021)


6607 Gabriel B. Baptistella, Graciele C.M. Manica, Susan Souza, et al., An oxalate-bridged oxidovanadium(iv) binuclear complex that improves the in vitro cell uptake of a fluorescent glucose analog, Polyhedron (2021)

6608 Siarhei Hrom, Vladimir V. Sizov, Oleg V. Levin, Aatto Laaksonen, Assembly of [Ni(Schiff)] Films on an Inert Surface: A Multiscale Computational Study, J. Phys. Chem. C (2021)

6609 A. Fazilath Basha, F.Liakath Ali Khan, S.Muthu, M. Rajae, Computational evaluation on molecular structure (Monomer, Dimer), RDG, ELF, electronic (HOMO-LUMO, MEP) properties, and spectroscopic profiling of 8-Quinolinesulfonamide with molecular docking studies, Comput. Theor. Chem. (2021)

6610 Numan Yuksel, M. Ferdi Fellah, Host–guest complex properties of calix[4]arene derivatives: a DFT study of adsorption and sensing of an anticancer drug, 5-fluorouracil, Monatshefte für Chemie - Chemical Monthly (2021)

6611 Yehong Gong, Chendi Zhan, Yu Zou, et al., Serotonin and Melatonin Show Different Modes of Action on Aβ42 Protofibril Destabilization, ACS Chem. Neurosci. (2021)

6612 Shyam K. Pahari, Tugba Ceren Gokoglan, Benjoe Rey B. Visayas, et al., Designing high energy density flow batteries by tuning active-material thermodynamics, RSC Adv., 11, 5432 (2021)

6613 Li-Han Zhu, Hai-Yan Yuan, Jing-Ping Zhang, Enantioselective synthesis of chiral tetrasubstituted allenes: harnessing electrostatic and noncovalent interactions in a bifunctional activation model for N-triflylphosphoramide catalysis, Org. Chem. Front. (2021)

6614 Sofian Gatfaoui, Noureddine Issaoui, Olfa Noureddine, Self assembly of a novel Cu(II) complex, (C6H9N2)2[CuCl4]: experimental, computational, and molecular docking survey, J. Iran. Chem. Soc. (2021) (Multiwfn was not properly cited!)

6615 Ledong Zhu, Xinxi Huo, Jie Zhou, et al., Metabolic Activation Mechanism of 2,2’,3,3’,6,6’-hexachlorobiphenyl (PCB136) by Cytochrome P450 2B6: a QM/MM Approach, Sci. Total Environ. (2021)

6616 Jorge Echeverría, Intermolecular Interactions between Thiocyanato Ligands in Metal Complexes, Cryst. Growth Des. (2021)

6617 Olga M. Zarechnayaa, Aleksei A. Anisimovbc, Eugenii Yu Belova, et al., Polycentric binding in complexes of trimethylamine-N-oxide with dihalogens, RSC Adv., 11, 6131 (2021)

6618 Qiangwen Fan, Guorong Wu, Yong Chen, et al., An unexpected Cu(II) complex of oxidized 1,4-dydropyridine derivative: synthesis, characterization and DFT calculations, J. Mol. Struct. (2021)

6619 Yiang Fan, Ying Zhou, Liyuan Zhang, et al., Highly Efficient Catalysts of Phytic Acid-Derivative Cobalt Phosphide Encapsulated in N, P-Codoped Carbon for Activation of Peroxymonosulfate in Norfloxacin Degradation, Sep. Purif. Technol. (2021)

6620 Ju Xie, Huizhong Shi, Chao Shen, et al., Heteroatom-bridged pillar[4]quinone: evolutionary active cathode material for lithium-ion battery using density functional theory, J. Chem. Sci., 133, 2 (2021)

6621 Yan-Zhi Liu, Kun Yuan, Steve Scheiner, Azabuckybowl-based molecular pincers of fullerenes: A noncovalent intermolecular D-A-D system, Diamond Relat. Mater. (2021)

6622 Zhixin Chen, Lijue Chen, Guopeng Li, et al., Control of quantum interference in single-molecule junctions via Jahn-Teller distortion, Cell. Rep. Phys. Sci., 2, 100329 (2021)

6623 Christian A.Celaya, Luis Felipe Hernández-Ayala, Fernando Buendía Zamudio, et al., Adsorption of melphalan anticancer drug on C24, B12N12, B12C6N6, B6C12N12 and B6C6N12 nanocages: A comparative DFT study, J. Mol. Liq. (2021)

6624 Zikai Liu, Qinqin Xu, Chen Yan, et al., Hyperbranched aromatic polyamide modified magnetic nanoparticles for the extraction of benzoylurea insecticides, J. Sep. Sci. (2021)

6625 Xiaofei Miao, Xiangxin Zhang, Sujing Chen, et al., Dual-Redox Enhanced Supercapacitors with Sodium Anthraquinone-2-Sulfonate and Potassium Bromide, Electrochim. Acta (2021)

6626 Mahmood Reza Dehghan, Sara Ahmadi, Zahrabatoul Mosapour Kotena, Mehrdad Niakousari, A computational study of N2 adsorption on aromatic metal Mg16M;(M=Be, Mg, and Ca) nanoclusters, J. Mol. Graph. Model. (2021)

6627 Rahana Ameen, Fasila P.M, Anakuthil Anoop, Biju A.R, Detonation properties and impact sensitivities of trinitromethane derivatives of three-membered heterocyclic ring compounds, J. Mol. Graph. Model. (2021)

6628 Ming Wang, Chong-Yang Zhao, Hai-Yan Zhou, et al., The sequential activation of H2 and N2 mediated by the gas-phase Sc3N+ clusters: Formation of amido unit, J. Chem. Phys. 154, 054307 (2021)

6629 Rosa A. S. Couto, Constantino Coelho, Bassim Mounssef, Jr., et al., 3,4-Methylenedioxypyrovalerone (MDPV) Sensing Based on Electropolymerized Molecularly Imprinted Polymers on Silver Nanoparticles and Carboxylated Multi-Walled Carbon Nanotubes, Nanometer. (2021)

6630 Jinghui Shen, Shiyu Feng, Yao Ling, et al., Responsive Zwitterionic Polymers with Humidity and Voltage Dual-Switching for Multilevel Date Encryption and Anticounterfeiting, Chem. Mater. (2021)

6631 Roger Kloditz, Thomas Radoske, Moritz Schmidt, et al., Comprehensive Bonding Analysis of Tetravalent f-Element Complexes of the Type [M(salen)2], Inorg. Chem. (2021)

6632 Mohsen Doust Mohammadi, Hewa Y. Abdullah, The adsorption of bromochlorodifluoromethane on pristine and Ge-doped silicon carbide nanotube: a PBC-DFT, NBO, and QTAIM study, Struct. Chem., 32, 481 (2021)

6633 Weilu Ding, Xing-Liang Peng, Zhu-Zhu Sun, et al., Ionic liquid decoration for hole transport improvement of PEDOT, Mater. Adv. (2021)

6634 Shiqing Huang, Yedong Wang, Chubin Hu, Xiaoyu Yan, Computational Study of 1,2,3-Triazol-5-ylidenes with p-Block Element Substituents, New J. Chem. (2021)

6635 Nana Ma, Chenhao Tu, Qingli Xu, et al., Computational study on the mechanism of hydroboration of CO2 catalysed by POCOP pincer nickel thiolate complexes: concerted catalysis and hydride transfer by a shuttle, Dalton Trans. (2021)

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6637 Subramanian Ramanathan, M. Sasikumar, S. Prince Makarios Paul, et al., Low cost electrochemical composite material of paper cup waste carbon (P-carbon) and Fluorescein for supercapacitor application, Mater. Today Proceed. (2021)

6638 Aziz Khan, Xun Tang, Cheng Zhong, et al., Intramolecular‐Locked High Efficiency Ultrapure Violet‐Blue (CIE‐y <0.046) Thermally Activated Delayed Fluorescence Emitters Exhibiting Amplified Spontaneous Emission, Adv. Funct. Mater. (2021)

6639 Muhammad Yasir Mehboob, Riaz Hussain, Zobia Irshad, Muhammad Adnan, Enhancement in the Photovoltaic Properties of Hole Transport Materials by End‐Capped Donor Modifications for Solar Cell Applications, Bull. Korean Chem. Soc. (2021)

6640 Zhi-You Hao, Gang Ni, Dong Liang, et al., A New Brominated Norsesquiterpene Glycoside From the Rhizomes of Acorus tatarinowii Schott, Nat. Prod. Commun. (2021)

6641 D. Ravichandran, R. Akilan, S. Vinnarasi, et al., Tuning the reactivity of tri-s-triazine, trinitro-tri-s-triazine and ternary tri-s-triazine graphitic C3N4 quantum dots through H-functionalized and B-doped complexes: A Density Functional study, Chemosphere (2021)

6642 Navid Salehia, Ladan Edjlali, Esmail Vessally, et al., The investigation of cavity-trapped electrons in the Nan@Tetracyanoethylene (n=1-4) systems, Chem. Rev. Lett., 3, 207 (2020)

6643 Qian Zhu, Chao Wang, Jie Yin, et al., Efficient and remarkable SO2 capture: A discovery of imidazole-based ternary deep eutectic solvents, J. Mol. Liq. (2021)

6644 Lu Lin, Chenshu Dai, Jun Zhu, Probing the origin of the stereoselectivity and enantioselectivity of cobalt-catalyzed [2 + 2] cyclization of ethylene and enynes, Org. Chem. Front. (2021)

6645 Khanittha Kerdpol, Rathawat Daengngern, Chanchai Sattayanon, et al., Effect of Water Microsolvation on the Excited-State Proton Transfer of 3-Hydroxyflavone Enclosed in γ-Cyclodextrin, 26, 843 (2021)

6646 Andreas Seymen, Annika Münch, Samantha A. Orr, et al., When Electrons Step in: Polarizing Effects Explored with Triisobutylaluminum, Inorg. Chem. (2021)

6647 Xiaoqing Liu, Yuxuan Shang, Zhong‐Ren Chen, Vinyl Groups Containing Tetraphenylethylene Derivatives as Fluorescent Probes Specific for Palladium and the Quenching Mechanism, Chin. J. Chem. (2021)

6648 Yimin Xu, Guixiang Wang, Yan Liu, et al., Theoretical investigations on the density, detonation performance and stability of fluorinated hexanitroadamantanes, Struct. Chem. (2021)

6649 Wenyan Shi, Yuting Chu, Mingzhu Xia, et al., The adsorption performance and micro-mechanism of MoS2/montmorillonite composite to atenolol and acebutolol: Adsorption experiments and a novel visual study of interaction, Ecotoxicol. Environ. Safety, 213, 111993 (2021)

6650 Satter Rohman, Rahul Kar, Sandwich complexes of Ruthenium, and Osmium with group 13 analogues of N-Heterocyclic carbene ligands: Efficient future complexes to reduce carbon monoxide poisoning, Comput. Theor. Chem. (2021)

6651 Jia-Hao Li, Xian-Yong Wei, Hai-Feng Zhao, et al., Effective Separation of Condensed Arenes from High-Temperature Coal Tar and Insight into Related Intermolecular Interactions, Energy Fuels (2021)

6652 Qiuju Wang, Zhao Zhang, Guoren Xu, Guibai Li, Pyrolysis of penicillin fermentation residue and sludge to produce biochar: antibiotic resistance genes destruction and biochar application in the adsorption of penicillin in water, J. Harzard. Mater. (2021)

6653 Xiaochun Wang, Tiechun Li, Cuiping Ma, A novel ICT-based chemosensor for F- and its application in real samples and bioimaging, J. Harzard. Mater. (2021)

6654 Shengzheng Guo, Zongqiu Li, Shichao Du, et al., Thermodynamic analysis and molecular dynamic simulation of solid-liquid phase equilibrium of imazapyr in twelve pure organic solvents, J. Mol. Liq. (2021) (Multiwfn was not properly cited!)

6655 Ping Duan, Kai Qu, Jin-Yun Wang, et al., Effective suppression of conductance in multichannel molecular wires, Cell Rep. Phys. Sci., 2, 100342 (2021)

6656 Renáta Chromá, Mária Vilková, Ivan Shepa, et al., Investigation of tetrabutylammonium bromide-glycerol-based deep eutectic solvents and their mixtures with water by spectroscopic techniques, J. Mol. Liq. (2021)

6657 Renyer A. Costa, Jonathas N. da Silva, Viviane G. Oliveira, et al., New insights into structural, electronic, reactivity, spectroscopic and pharmacological properties of Bergenin: Experimental, DFT calculations, MD and docking simulations, J. Mol. Liq. (2021)

6658 Lu Cao, Hongguang Liu, Wenjun Xie, et al., Real-time Monitoring of Aristolochic Acid I Reduction Process Using Surface-enhanced Raman Spectroscopy with DFT Simulation, Biosens. Bioelect. (2021)

6659 Hasnain Sajid, Sidra Khan, Khurshid Ayub, Tariq Mahmood, Effective adsorption of A-series chemical warfare agents on graphdiyne nanoflake;aDFT study, ResearchSquare (2021)

6660 Jun Zhu, Yi Han, Yong Ni, et al., Facile Synthesis of Nitrogen-Doped [(6.)m8]nCyclacene Carbon Nanobelts by a One-Pot Self-Condensation Reaction, J. Am. Chem. Soc. (2021)

6661 Jianbo Fu, Baoguo Wang, Yafang Chen, et al., Computational analysis the relationships of energy and mechanical properties with sensitivity for FOX-7 based PBXs via MD simulation, R. Soc. Open Sci. 8, 200345 (2021)

6662 Chen Zhang, Suhong Tian, Fanzhi Qin, et al., Catalyst-free activation of permanganate under visible light irradiation for sulfamethazine degradation: Experiments and theoretical calculation, Water Res. (2021)

6663 G. Krishnamoorthy Ila, The Suppression of Intramolecular Charge Transfer by Tautomerism in 2-(4′-Amino-2′-hydroxyphenyl)-1H-imidazo-[4,5-c]pyridine: Intramolecular Proton Transfer versus Intermolecular Proton Transfer, J. Photochem. Photobiol. A (2021)

6664 T. Sasitha, Winfred Jebaraj John, Design, docking, and DFT investigations of 2,6-bis(3,4-dihydroxyphenyl)-3-phenethylpiperidin-4-one, Heliyon, 7, e06127 (2021)

6665 Zhicheng Ye, Haiping Su, Cheng Lian, et al., Molecular understanding of the LCST phase behaviour of P(MEO2MA-b-OEGMA) block copolymers, Mol. Simulat. (2021)

6666 Yuxuan Feng, Jizhong Ren, Hui Li, et al., Effect of Thermal Annealing on Gas Separation Performance and Aggregation Structures of Block Polyimide Membranes, Polymer (2021)

6667 Jean Custodio, Giulio Demetrius Creazo d'Oliveira, Fernando Gotardo, et al., Second-order nonlinear optical properties of two chalcone derivatives: insights from sum-over-states, Phys. Chem. Chem. Phys. (2021)

6668 Deng Zhao, Hui Liu, PengCheng Lu, et al., DFT study of the catalytic effect of Fe on the gasification of char-CO2, Fuel, 292, 120203 (2021)

6669 Fufei Sun, Min Xie, Yu Zhang, et al., Spectroscopic evidence of the C-N covalent bond formed between two interstellar molecules (ISM):acrylonitrile and ammonia, Phys. Chem. Chem. Phys. (2021) (Multiwfn was not properly cited!)

6670 Tai-Bao Wei, Hong-Qiang Dong, Qi Lin, et al., A Novel Photochemical Sensor Based on Quinoline Functionalized Phenazine Derivatives for Multiple Substrates Detection, New J. Chem. (2021)

6671 Hao Ma, Songlin Liu, Lin Zhu, et al., Vibrational Spectroscopy and DFT Analysis of 4-Cyanophenylhydrazine: A Potential SERS Probe, Spectrochim. Acta A (2021)

6672 Yanming Miao, Shuying Liu, Lijuan Ma, et al., Ultralong and Color-Tunable Room-Temperature Phosphorescence Based on Commercial Melamine for Anticounterfeiting and Information Recognition, Anal. Chem. (2021)

6673 Y. Sheena Mary, Y. Shyma Mary, Ali Shokuhi Rad, Theoretical investigation on the reactive and interaction properties of sorafenib – DFT, AIM, spectroscopic and Hirshfeld analysis, docking and dynamics simulation, J. Mol. Liq. (2021)

6674 Guochun Lv, Heng Zhang, Xiaomin Sun, Insight into the formation of organosulfur compounds from the reaction of methyl vinyl ketone with sulfite radical in atmospheric aqueous phase, Sci. Total. Environ. (2021)

6675 Marija Baranac-Stojanović, Milovan Stojanović, Jovana Aleksić, Triplet State (Anti)aromaticity of Some Monoheterocyclic Analogues of Benzene, Naphthalene and Anthracene, New J. Chem. (2021)

6676 Xi Yu, Liangshu Zhong, Shenggang Li, Catalytic cycle of the partial oxidation of methane to methanol over Cu-ZSM-5 revealed by DFT calculations, Phys. Chem. Chem. Phys. (2021)

6677 Carolina Gambetta, Agustina Reynoso, José Natera, Riboflavin sensitized photodegradation of Furaneol in a β-cyclodextrin complex, J. Photochem. Photobiol. A (2021)

6678 Ivana N. Stojiljkovic, Milica P. Rančić, Aleksandar D. Marinković, et al., Assessing the potential of para-donor and para-acceptor substituted 5-benzylidenebarbituric acid derivatives as push-pull electronic systems: Experimental and Quantum Chemical Study, Spectrochim. Acta A (2021)

6679 Menna El Gaafary, Tatiana Syrovets, Hany M. Mohamed, Synthesis, Cytotoxic Activity, Crystal Structure, DFT Studies and Molecular Docking of 3-Amino-1-(2,5-dichlorophenyl)-8- methoxy-1H-benzo[f]chromene-2-carbonitrile, Crystals, 11, 184 (2021)

6680 Shuangshuang Xu, Haiyang Huang, Chengxiong Yuan, et al., Synthesis and Photophysical Properties of Donor-substituted Phenyl-phosphachromones as Potential TADF Material, Org. Chem. Front. (2021)

6681 Duomei Xue, Di Wu, Zeren Chen, et al., On Close Parallels between the Zintl-Based Superatom Ge9Be and Chalcogen Elements, Inorg. Chem. (2021)

6682 Ruipeng Niu, Shuang Chen, Wenfa Zhou, et al., Modulation of trithiophene-based chalcone positional isomers by twist angle variation: Ultrafast nonlinear optical properties and excited-state dynamics, J. Photochem. Photobiol. A (2021)

6683 Chen Fan, Huijun Wang, Yang Liu, Xueli Cao, New deep eutectic solvent based superparamagnetic nanofluid for determination of perfluoroalkyl substances in edible oils, Talanta (2021)

6684 Xuefu Hu, Zhiye Wang, Yuming Su, et al., Metal–Organic Layers with an Enhanced Two-Photon Absorption Cross-Section and Up-Converted Emission, Chem. Mater. (2021)

6685 Fan Zhang, Tiantian Li, Wanting Chen, et al., Electron-Donating C-NH2 Link Backbone for Highly Alkaline and Mechanical Stable Anion Exchange Membranes, ACS Appl. Mater. Interfaces (2021)

6686 Jiaying Sun, Tao Liu, Ni/Cu-catalyzed silylation of allylic alcohol: Theoretical studies on the mechanisms, regioselectivity, and role of ligand, Mol. Catal., 504, 111456 (2021)

6687 Di Zhang, Tom Bond, Mingli Li, et al., Ozonation Treatment Increases Chlorophenylacetonitrile Formation in Downstream Chlorination or Chloramination, Environ. Sci. Technol. (2021)

6688 Zhuolin Ye, Sijun Xie, Ziyi Cao, et al., High-Rate Aqueous Zinc-Organic Battery Achieved by Lowering HOMO/LUMO of Organic Cathode, Energy Storage Mater. (2021)

6689 Jie Zhang, Suoping Peng, Shaohui Zheng, Effects of edge substitution of subazaphenalenephthalocyanine with electron withdrawing and/or donating groups on electronic and optical properties: A DFT/TDDFT study, Mater. Chem. Phys., 263, 124420 (2021)

6690 Qian Liu, Shihan Zhao, Yanhua Zhai, et al., Optical-electronic performance and mechanism investigation of dihydroindolocarbazole-based organic dyes for DSSCs, Results Phys. (2021)

6691 Qiong Mei, Fenghuan Wei, Dandan Han, et al., Degradation mechanisms, kinetics and eco-toxicity assessment of 2,4-Dinitrophenol by oxygen-containing free radicals in aqueous solution, Mol. Phys. (2021)

6692 Hossein Sabet-Sarvestani, Hossein, Eshghi, Mohammad Izadyar, Substituent effects and Mechanism Studies in CO2 Transformation to Benzoxazinone Derivatives as Worthwhile N-containing Heterocycles: insight from DFT simulation, ResearchSquare (2021)

6693 K. Jeyasubramanian, B. Thangagiri, A. Sakthivel, et al., A complete review on biochar: Production, property, multifaceted applications, interaction mechanism and computational approach, Fuel, 292, 120243 (2021) (Multiwfn was not properly cited!)

6694 Xiong Peng, Li Chen, Shujun Liu, et al., Insights into the Interfacial Interaction Mechanisms of p-arsanilic acid Adsorption on Ionic Liquid Modified Porous Cellulose, J. Environ. Chem. Eng. (2021)

6695 Lei Zhao, Fei Pan, Arshad Mehmood, et al., Improved color stability of anthocyanins in the presence of ascorbic acid with the combination of rosmarinic acid and xanthan gum, Food Chem. (2021)

6696 Anastasiya A. Eliseeva, Daniil M. Ivanov, Anton V. Rozhkov, et al., Bifurcated Halogen Bonding Involving Two Rhodium(I) Centers as an Integrated σ-Hole Acceptor, JACS Au (2021)

6697 Liting Cui, Haining Wang, Sian Chen, et al., The Interaction Energy between Solvent Molecules and Graphene as an Effective Descriptor for Graphene Dispersion in Solvents, J. Phys. Chem. C (2021)

6698 Qilin Xing, Xiang Wang, Xiaojing Yan, et al., Multifunctional butterfly-shaped cyanine dyes: Aggregation-induced emission, high-contrast mechanochromic luminescence, mitochondrial-specific staining and tumor imaging, Dyes Pigments, 188, 109232 (2021) (Multiwfn was not properly cited!)

6699 Pravin J. Wanjari, Tejender Singh, Firdoos Ahmad Sofi, Prasad V. Bharatam, Quantum chemical study in exploring the role of donor→acceptor interactions in 1,3-bis carbene-stabilized guanidinium cations, J. Mol. Model., 27, 87 (2021)

6700 Peng Wu, Haoyue Zheng, Peisheng Cao, et al., Ultralong Room‐Temperature Phosphorescence from Boric Acid, Angew. Chem. (2021)

6701 Cheng-Ye Zhu, Chang Liu, Jing Yang, et al., Polyamide nanofilms with linearly-tunable thickness for high performance nanofiltration, J. Membrane Sci. (2021) (Multiwfn was not properly cited!)

6702 Zhongxun Tian, Weijun Liu, Qi Yu, Wei Ji, Pyrolysis and carbonization of polyvinyl chloride under electric field: A computational study, Chem. Phys. Lett. (2021)

6703 Tao Zhang, Xiaobin Bing, Dan Wang, et al., Extraction and Multi-scale Mechanism Explorations for Separating Indole from Coal Tar via Tetramethylguanidine-based Ionic Liquids, J. Environ. Chem. Eng. (2021)

6704 Igor K Petrushenko, Holger Bettinger, Hydrogen adsorption on inorganic benzenes decorated with alkali metal cations: theoretical study, Phys. Chem. Chem. Phys. (2021)

6705 Zhimo Wang, Bingbing Suo, Shiwei Yin, Wenli Zou, Quantum Chemical Simulation of the Qy Absorption Spectrum of Zn Chlorin Aggregates for Artificial Photosynthesis, Molecules, 26, 1086 (2021)

6706 Ban Chen, Xican Li, Xiaojian Ouyang, et al., Comparison of Ferroptosis-Inhibitory Mechanisms between Ferrostatin-1 and Dietary Stilbenes (Piceatannol and Astringin), Molecules, 26, 1092 (2021)

6707 Van Tan Tran, Quoc Tri Tran, A density matrix renormalization group investigation on the electronic states of MnGen−/0/+ (n = 1–3) clusters, Int. J. Quantum Chem. (2021)

6708 Mert Atilhan, Alberto Cincotti, Santiago Aparicio, Nanoscopic characterization of type II porous liquid and its use for CO2 absorption from molecular simulation, J. Mol. Liq., 330, 115660 (2021)

6709 Can Leng, Kenli Li, Zean Tian, et al., Theoretical Study of Cellulose IINanocrystals with Different Exposed Facets, ResearchSquare (2021)

6710 Yuqing Cheng, Jiafu Shi, Yizhou Wu, et al., Intensifying Electron Utilization by Surface-Anchored Rh Complex for Enhanced Nicotinamide Cofactor Regeneration and Photoenzymatic CO2 Reduction, Research, 8175709 (2021) (Multiwfn was not properly cited!)

6711 Kalishankar Bhattacharyya, Corentin Poidevin, Alexander A. Auer, Structure and Reactivity of IrOx Nanoparticles for the Oxygen Evolution Reaction in Electrocatalysis: An Electronic Structure Theory Study, J. Phys. Chem. C (2021)

6712 Megha Megha, Arup Banerjee, Tapan K. Ghanty, Role of metcar on the adsorption and activation of carbon dioxide: A DFT Study, Phys. Chem. Chem. Phys. (2021)

6713 Xinyi Chen, Using Conceptual Density Functional Theory to Investigate the Substituent Effecton π–π System, Master dissertation of National University of Kaohsiung (2021)

6714 Xuening Zhou, Lihua Kang, Wanzhong Ren, C3N Non-metallic Catalyst for Propane Dehydrogenation: A Density Functional Theory Study, Catal. Lett. (2021)

6715 Dezhi Yang, Junzi Cao, Tianyu Heng, et al., Theoretical Calculation and Structural Analysis of the Cocrystals of Three Flavonols with Praziquantel, Cryst. Growth Des. (2021)

6716 Qi Yu, Jingyi Feng, Jie Li, et al., Mechanisms of aromatic molecule - oxygen-containing functional group interactions on carbonaceous material surfaces, Chemosphere (2021) (Multiwfn was not properly cited!)

6717 Na Hou, Fang-Yue Du, Ran Feng, Hai-Shun Wu, Theoretical exploration of third-order nonlinear optical properties of black phosphorus quantum dots doped with alkali and alkaline-earth metal atoms, J. Mol. Liq. (2021)

6718 Jiarong Liu, Ling Liu, Hui Rong, Xiuhui Zhang, The potential mechanism of atmospheric new particle formation involving amino acids with multiple functional groups, Phys. Chem. Chem. Phys. (2021)

6719 Yuting Qiu, Haiyan Yuan, Xiaoying Zhang, Jingping Zhang, Insights into the Chiral Phosphoric Acid-Catalyzed Dynamic Kinetic Asymmetric Hydroamination of Racemic Allenes: An Allyl Carbocation/Phosphate Pair Mechanism, J. Org. Chem. (2021)

6720 Maryam Otadi, Ziba PanahiShayegh, Majid Monajjemi, Synthesis and Characterization of Mn doped ZnO Nanoparticles and Degradation of Pyridine in a Batch Reactor Using: Taguchi Experimental Designing & Molecular Mechanic Simulation, Biointerf. Res. Appl. Chem., 11, 12471 (2021)

6721 Pan Wang, Gen Luo, Jimin Yang, et al., Theoretical Studies of Rare-Earth-Catalyzed [3 + 2] Annulation of Aromatic Aldimine with Styrene: Mechanism and Origin of Diastereoselectivity, J. Org. Chem. (2021)

6722 Chenyang Zhang, Xuze Han, Gregory V. Korshin, et al., Interpretation of the differential UV-visible absorbance spectra of metal-NOM complexes based on the quantum chemical simulations for the model compound esculetin, Chemosphere (2021)

6723 Zhen Zhang, Yuxin Zhang, Jiayi Li, et al., Accelerated liquefaction of vulcanized natural rubber by thermo-oxidative degradation, Polymer Bull. (2021)

6724 Mahbobeh Naderi Namivandi, Avat Arman Taherpour, Mohammad Ghadermazi & Morteza Jamshidi, Novel donor–acceptor non-fullerene metal–organic solar cells based on open edge Sc@BN: a DFT and TD-DFT study, J. Iran. Chem. Soc. (2021)

6725 Shuo Wang, Zhimin Xu, Yahui Wang, Lifang Tian, DFT investigation of the triphenylphosphine-assisted electrochemical dehydroxylative transformations, Mol. Catal., 504, 111470 (2021)

6726 Penghui Ren, Anmin Liu, Maozhong An, Rational design of π bridge to forecast photoelectric performance of dye, Model. Simulat. Mater. Sci. Eng. (2021)

6727 Songsong Wang, Changliang Han, Liuqi Ye, et al., Electronic Properties of Triangle Molybdenum Disulfide (MoS2) Clusters with Different Sizes and Edges, Molecules, 26, 1157 (2021)

6728 M. Sathish, L. Rajasekaran, D. Shanthi, et al., Spectroscopic (FT-IR, FT-Raman, UV-Vis) Molecular Structure, Electronic, Molecular docking, and thermodynamic investigations of indole-3-carboxylic acid by DFT method, J. Mol. Struct. (2021)

6729 S M Elgengehi, Kh E El-Kelany, S El-Taher, A DFT investigation of anion-π interactions between halogen oxyanions (XO3−, X = Cl, Br, I) and aromatic π-systems (benzene and coronene), IOP Conf. Ser.: Mater. Sci. Eng., 1046, 012017 (2021)

6730 Yuchun Li, Xiaoting Wang, Hui Wang, et al., Influence of halogen atom substitution and neutral HCN/anion CN− Lewis base on the triel-bonding interactions, J. Mol. Model., 27, 93 (2021)

6731 Clara Iris Aymará Alegre, Bárbara Bulhões Cazula, Helton José Alves, et al., The key role of adsorbate-catalyst interactions into catalytic activity of [CTA+]-Si-MCM-41 from electron density analysis, Mol. Catal., 504, 111472 (2021)

6732 Anish Kumar Das, Subarna Maity, Turbasu Sengupta, et al., One-Dimensional Silver-Thiolate Cluster-Assembly: Effect of Argentophilic Interactions on Excited-State Dynamics, J. Phys. Chem. Lett., 12, 2154 (2021)

6733 Jie Li, Liang He, Furong Qin, et al., Dual-Enhancement on Electrochemical Performance with Thioacetamide as an Electrolyte Additive for Lithium-Sulfur Batteries, Electrochim. Acta (2021)

6734 Yanjiao Qi, Hong Zhang, Dongmei Wang, et al., Antibacterial efficacy and molecular docking analysis of Huang-Lian-Jie-Du Decoction against the phytopathogenic bacteria P. carotovorum PC1, J. Mol. Struct. (2021)

6735 Cesar Gabriel Vera de la Garza, Luis Daniel Solis Rodriguez, Serguei Fomine, Wilmer E. Vallejo Narváez, In silico modelling: electronic properties ofphosphorene monoflakes and biflakes substituted with Al, Si, and S heteroatoms, ResearchSquare (2021)

6736 Andrew E. Eisenhart, Thomas L. Beck, Quantum Simulations of Hydrogen Bonding Effects in Glycerol Carbonate Electrolyte Solutions, J. Phys. Chem. B (2021)

6737 Marina M. Seitkalieva, Anna V. Vavina, Alexandra V. Posvyatenko, et al., Biomass-Derived Ionic Liquids Based on a 5-HMF Platform Chemical: Synthesis, Characterization, Biological Activity, and Tunable Interactions at the Molecular Level, ACS Sustainable Chem. Eng. (2021)

6738 Ning Liu, Xiahe Chen, Liyuan Jin, et al., A mechanistic study of the manganese porphyrin-catalyzed C–H isocyanation reaction, Org. Chem. Front. (2021)

6739 Xiang Xu, Yang You, Xingyu Liu, et al., Experimental and Density Functional Theory Investigations on the Antioxidant Mechanism of Carbon Nanotubes, Carbon (2021)

6740 Hao Su, Xuepeng Zhang, Guoqing Zhang, 2D-Map of Intermolecular Interactions in Organic Chemistry Reveals Underrepresented Area of Research, ChemRxiv (2021)

6741 Wannian Zhang, Zhiqiang Zhang, Shanlin Zhao, et al., Pyromellitic-Based Low Molecular Weight Gelators and Computational Studies of Intermolecular Interactions: A Potential Additive for Lubricant, Langmuir (2021)

6742 Hongling Zhang, Haihua Xu, Mingzhu Xia, et al., The adsorption and mechanism of benzothiazole and 2-hydroxybenzothiazole onto a novel ampholytic surfactant modified montmorillonite: Experimental and theoretical study, Adv. Powder. Technol. (2021)

6743 Min Tan, Tao Li, Yulin Zhu, et al., Study on the dissolution of aluminium carbide formed on the graphite cathode in aluminium electrolysis, J. Mol. Liq. (2021)

6744 K. Haruna, S. Muthu, S. Aayisha, A. Peedikakal, A. A. Al-Saadi, Molecular docking, spectroscopic, and quantum chemical studies on aromatic heterocycle tetrakis(4-pyridyl)cyclobutane regioisomers: potential membrane-permeable inhibitors, J. Mol. Model., 27, 94 (2021)

6745 Zhongjian Wang, Zhuoyuan Leng, Dianwei Wang, et al., Zn(II) cation-induced solution emission of 4-(4-(1,2,2-triphenylvinyl)phenyl)benzoic acid: Intuitionistic evidence of RIM mechanism, J. Mol. Struct. (2021)

6746 Chao Wang, Hui Juan Koh, Zhaochao Xu, Xiaogang Liu, Theoretical studies on triplet formations in nitrobenzoxadiazole (NBD) derivatives: the impact of donor group and heteroatom substitution, Result. Chem. (2021)

6747 I.K.Petrushenko, K.B.Petrushenko, Evaluating mutual influences of cation-π interactions and H-bonding: Cases of indole and BN-indole, Polyhedron (2021)

6748 Xiaoyan Jin, Rongbao Liao, Ting Zhang, Huiquan Li, Theoretical insights into the dimerization mechanism of aluminum species at two different pH conditions, Inorg. Chim. Acta (2021)

6749 Zhe Huang, Yongliang Zhang, Wen-Xiong Zhang, et al., A tris-spiro metalla-aromatic system featuring Craig-Möbius aromaticity, Nat. Commun., 12, 1319 (2021)

6750 Ilija Cvijetić, Miljan Bigović,Petar Ristivojević, et al., DFT study of the radical scavenging activity of isoxanthohumol, humulones (α-acids) and iso-α-acidsfrom beer, ResearchSquare (2021)

6751 Anthony J. Varni, Manami Kawakami, Stephanie A. Tristram-Nagle, Design, synthesis, and properties of a six-membered oligofuran macrocycle, Org. Chem. Front. (2021)

6752 Yue-Hong Yin, Ji-Wen Li, The adsorption of hydrogen on B36Li2+6 and the non-covalent interaction between them, Mol. Phys. (2021)

6753 Prasenjit Das, Pratim Kumar Chattaraj, Electride Characteristics of M2(5-E5)2(M= Be, Mg; E= Sb5-), ResearchSquare (2021)

6754 Tengfei Wang, Danning Zheng, Beibei An, et al., Dual-Ionic Imidazolium Salts to Promote Synthesis of Cyclic Carbonates at Atmospheric Pressure, Green Energy Environ. (2021)

6755 Chuan-Ding Dong, Stefan Schumacher, Microscopic insights into charge formation and energetics in n-doped organic semiconductors, ChemRxiv (2021)

6756 Liangzhou Chen, Xuyao Qi, Jie Tang, et al., Reaction pathways and cyclic chain model of free radicals during coal spontaneous combustion, Fuel., 293, 120436 (2021)

6757 Teng-Fei He, Ai-Min Ren, Guo-Hui Li, et al., Impact of ΔEST on Delayed Fluorescence Rate, Lifetime, and Intensity Ratio of Tetrahedral Cu(I) Complexes: Theoretical Simulation in Solution and Solid Phases, J. Phys. Chem. Lett., 12, 2232 (2021)

6758 Chunguang Zhai, Xiu Yin, Shifeng Niu, et al., Molecular insertion regulates the donor-acceptor interactions in cocrystals for the design of piezochromic luminescent materials, ResearchSquare (2021)

6759 Yi Li, Yanyue Li, Shaohua Jin, et al., Molecular design of energetic tetrazine-triazole derivatives, J. Mol. Model., 27, 98 (2021) (Multiwfn was not properly cited!)

6760 Hengli Qian, Guanjie Yu, Qidong Hou, et al., Ingenious control of adsorbed oxygen species to construct dual reaction centers ZnO@FePc photo-Fenton catalyst with high-speed electron transmission channel for PPCPs degradation, Appl. Catal. B (2021) (Multiwfn was not properly cited!)

6761 Dingqin Hu, Qianguang Yang, Yujie Zheng, et al., 15.3% Efficiency All‐Small‐Molecule Organic Solar Cells Achieved by a Locally Asymmetric F, Cl Disubstitution Strategy, Adv. Sci. (2021)

6762 Songsong Liu, 几个荧光探针分子的传感机制及其激发态质子转移研究, Master dissertation of Shandong University (2021)

6763 Gangqiang Yu, Ruinian Xu, Bin Wu, et al., Molecular thermodynamic and dynamic insights into gas dehydration with imidazolium–based ionic liquids, Chem. Eng. J., 416, 129168 (2021)

6764 W. M. Uvin G. De Alwis, K. L. Dimuthu M. Weerawardene, Thomas L. Ellington, Kevin L. Shuford, Electronic Structure Modification of Rectangular Phosphorene Quantum Dots Via Edge Passivation, J. Phys. Chem. C (2021)

6765 Stefano Borocci, Felice Grandinetti, Nico Sanna, On the Proton-Bound Noble Gas Dimers (Ng-H-Ng)+ and (Ng-H-Ng’)+ (Ng, Ng’ = He-Xe): Relationships between Structure, Stability, and Bonding Character, Molecules (2021)

6766 Hao-Ran Wang, Chong Zhang, Bing-Cheng Hu, Xue-Hai Ju, Theoretical research about nonmetallic energetic salts with pentazolate anion, J. Mol. Model., 27, 100 (2021)

6767 Wanqing Lin, Zhigang Zhao, Fan Yang, et al., Promising priority separation of europium from lanthanide by novel DGA-functionalized metal organic frameworks, Miner. Eng., 164, 106831 (2021) (Multiwfn was not properly cited!)

6768 Naveed Ahmad, Xingyu Lin, Xiaoxiao Wang, et al., Understanding the CO2 capture performance by MDEA-based deep eutectics solvents with excellent cyclic capacity, Fuel, 293, 120466 (2021)

6769 Kun Fu, Yishuai Pan, Chao Ding, et al., Photocatalytic degradation of naproxen by Bi2MoO6/g-C3N4 heterojunction photocatalyst under visible light: Mechanisms, degradation pathway, and DFT calculation, J. Photochem. Photobiol. A, 412, 113235 (2021)

6770 Min Zhang, Yang Wang, Shi-Jun Li, et al., Multiple Functional Organocatalyst-Promoted Inert C–C Activation: Mechanism and Origin of Selectivities, ACS Catal., 11, 3443 (2021)

6771 Aditya Kumar, Saurav Kumar Ojha, Nidhi Vyas, Animesh K. Ojha, Designing Organic Electron Transport Materials for Stable and Efficient Performance of Perovskite Solar Cells: A Theoretical Study, ACS Omega (2021)

6772 Junqing Li, Lihua Kang, Non-noble metal single atom catalysts with S, N co-doped defective graphene support: A theoretical study of highly efficient acetylene hydration, Mater. Today Commun. (2021)

6773 Bin Wang, Kun Hu, Xiao-Nian Li, et al., Neuroprotective Schinortriterpenoids from Schisandra neglecta Collected in Medog County, Tibet, China, Bioorg. Chem. (2021)

6774 Muhammad Yar, Faiza Ahsan, Adnan Gulzar, Khurshid Ayub, Adsorption and sensor applications of C2N surface for G-series and mustard series chemical warfare agents, Micropor. Mesopor. Mater., 317, 110984 (2021)

6775 Klaudija Ivanković, Matej Kern, Marko Rožman, Modelling of the adsorption of pharmaceutically active compounds on carbon-based nanomaterials, J. Harzard. Mater., 414, 125554 (2021)

6776 Yixin He, Zhichun Shangguan, Zhao-Yang Zhang, Azobispyrazole family as photoswitches combining (near-)quantitative bidirectional isomerization and widely tunable thermal half-lives from hours to years, ChemRxiv (2021)

6777 Yihao Li, Lu Jiang, Rui Wang, et al., Kinetics and mechanisms of phenolic compounds by Ferrate(VI) assisted with Density Functional theory, J. Harzard. Mater. (2021)

6778 Fan Wu, Peiwen He, Xinyi Chang, et al., Visible‐Light‐Driven and Self‐Hydrogen‐Donated Nanofibers Enable Rapid‐Deployable Antimicrobial Bioprotection, Small (2021)

6779 You-Jie Yu, Feng-Lian Zhang, Tian-Yu Peng, et al., Sequential C–F bond functionalizations of trifluoroacetamides and acetates via spin-center shifts, Science (2021)

6780 Xiaoqian Li, Dechao Wang, Zhongjie He, et al., Zeolitic imidazolate frameworks-based porous liquids with low viscosity for CO2 and toluene uptakes, Chem. Eng. J. (2021) (Multiwfn was not properly cited!)

6781 Guzhou Chen, Peng-Yu Liu, Huanhuan Zou, et al., Au(I)-Catalyzed Domino Cyclization of 1,6-Diynes Incorporated with Indole, Org. Lett. (2021)

6782 Xiyuan Sun, Kaiming Wang, Pengfei Yin, et al., Magnetism, chemical bonding of Co5M clusters (M = Y–Ag), Eur. Phys. J. Plus, 136, 294 (2021)

6783 Changqing Miao, Yanbo Wang, Zhiying Ma, et al., Synthesizing Hindered Structure Poly (p‐Phenylenediamine) by Enzymatic Catalysis and Evaluating Its Antioxidation Mechanism in Biodegradable Castor Oils, J. Am. Oil Chem. Soc. (2021)

6784 Haijun Ning, Gongya Zhang, Hui Chen, et al., Naphthalenothiophene Imide-Based Polymer Donor for High-Performance Polymer Solar Cells, Chem. Mater. (2021)

6785 Naveen Kosar, Hira Tahir, Khurshid Ayub, Tariq Mahmood, DFT studies of single and multiple alkali metals doped C24 fullerene for electronics and nonlinear optical applications, J. Mol. Graph. Model. (2021)

6786 Muhammad Ashfaq, Georgii Bogdanov, Akbar Ali, et al., Pyrimethamine-Based Novel Co-Crystal Salt: Synthesis, Single-Crystal Investigation, Hirshfeld surface analysis and DFT inspection of the 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 2,4-dichlorobenzoate (1:1) (DECB), J. Mol. Struct. (2021)

6787 Vadim A.Shiryaev, Dmitry S.Nikerov, Alexander N.Reznikov, Yuri N.Klimochkin, DFT insight into mechanism of the Ni(II)-catalyzed enantioselective Michael addition: A combined computational and experimental study, Mol. Catal., 505, 111463 (2021)

6788 Jia-Le Lei, Shun-Ping Shi, Wei Guo, et al., Hydrogen evolution from water molecule reactions with Ge7 and Ge6Al clusters, Int. J. Hyd. Energy (2021)

6789 Shi-Ying Lv, Qing-Yu Liu, Yan-Xia Zhao, Sheng-Gui He, Photooxidation of Isoprene by Titanium Oxide Cluster Anions with Dimensions up to a Nanosize, J. Am. Chem. Soc. (2021)

6790 Tomohiro Umeno, Kazuteru Usui, Satoru Karasawa, π‐Extended Push–Pull‐Type Bicyclic Fluorophores Based on Quinoline and Naphthyridine Frameworks with an Iminophosphorane Fragment, Asian J. Org. Chem. (2021)

6791 Diandian Zha, Congming Ma, Peng Ma, et al., Theoretical insight into different energetic groups on the performance of energetic materials featuring RDX ring, Fuel, 294, 120497 (2021)

6792 Hina Andleeb, Lubna Danish, Shiza Munawar, et al., Theoretical and computational insight into the supramolecular assemblies of Schiff bases involving hydrogen bonding and C-H…π interactions: Synthesis, X-ray characterization, Hirshfeld surface analysis, anticancer activity and molecular docking analysis, J. Mol. Struct. (2021)

6793 Alice L. R. Sales, Josué M. Silla, Jonas L. Neto, Cleber P. A. Anconi, Condensed-phase relative Gibbs free energy and E/Z descriptors for 2-acetylthiophene and 2-acetylthiophene-N1-phenyl thiosemicarbazones, J. Mol. Model., 27, 101 (2021)

6794 Tabish Jadoon, Tariq Mahmood, Khurshid Ayub, DFT study on the sensitivity of silver-graphene quantum dots for vital and harmful analytes, J. Phys. Chem. Solids (2021)

6795 Youichi Tsuchiya, Yuma Ishikawa, Sang‐Hoon Lee, et al., Thermally Activated Delayed Fluorescence Properties of Trioxoazatriangulene Derivatives Modified with Electron Donating Groups, Adv. Opt. Mater. (2021)

6796 Masafumi Tsuyuki, Shunki Furudate, Yuto Kugaya, Satoshi Yabushita, Graphical Transition Moment Decomposition and Conceptual Density Functional Theory Approaches to Study the Fundamental and Lower-Level Overtone Absorption Intensities of Some OH Stretching Vibrations, J. Phys. Chem. A (2021)

6797 Mark W. Campbell, Mingbin Yuan, Viktor C. Polites, et al., Photochemical C–H Activation Enables Nickel-Catalyzed Olefin Dicarbofunctionalization, J. Am. Chem. Soc. (2021)

6798 Shahenur Alam Sakib, Mohammad Forhad Khan, Mohammad Arman, et al., Computer-Based Approaches for Determining the Pharmacological Profile of 5-(3-Nitro-Arylidene)-Thiazolidine-2,4-Dione, Biointerf. Res. Appl. Chem., 11, 13806 (2021)

6799 Chuanxi Li, Yingying Ma, Xiao Liu, et al., Synergistic effect of polystyrene nanoplastics and contaminants on the promotion of insulin fibrillation, Ecotoxicol. Environ. Safety, 214, 112115 (2021)


6801 Liu Sifan, Xu Zanxin, Zhang Guangjie, Dong Junxing, Lignan derivatives and a jasmonic acid derivative from the seeds of Orychophragmus violaceus, Nat. Prod. Res. (2021) (Multiwfn was not properly cited!)

6802 I.K.Petrushenko, N.I.Tikhonov, K.B.Petrushenko, Hydrogen Adsorption on Pillar[6]arene: a Computational Study, Phys. E (2021)

6803 Yingzhe Liu, Tao Yu, Wei-Peng Lai, et al., High energetic and low sensitive 1,3,5-triamino 2,4,6-trinitrobenzene (TATB) crystal: First principles investigations and Hirshfeld surface analysis, New J. Chem. (2021)

6804 Elambalassery G. Jayasree, Chinthu Sukumar, Integrating redox-response in crown ethers by disulfide incorporation: a computational approach, Struct. Chem. (2021)

6805 Yuanyuan Shen, Zhengrun Chen, Huaqing Qi, et al., Mechanism analysis of extractive distillation for separation of acetic acid and water based on quantum chemical calculation and molecular dynamics simulation, J. Mol. Liq., 332, 115866 (2021)

6806 Jiandong Guo, Wu Yang, Dongju Zhang, et al., Mechanistic Insights into Formation of All-Carbon Quaternary Centers via Scandium-Catalyzed C–H Alkylation of Imidazoles with 1,1-Disubstituted Alkenes, J. Org. Chem. (2021)

6807 Lijun Geng, Chaonan Cui, Yuhan Jia, et al., Reactivity of Cobalt Clusters Con±/0 with Dinitrogen: Superatom Co6+ and Superatomic Complex Co5N6+, J. Phys. Chem. A (2021)

6808 Jinjian Wang, Guangxia Wang, Chunli Li, et al., Synthesis of All Thiophene-Based [7] Helicenes and Trithienothiepines with Isomeric Location of Sulfur Atoms Based on Intramolecular Selectivity of Deprotonation, J. Org. Chem. (2021)

6809 Zhenyu Zhao, Hong Li, Guanlun Sun, et al., Predicting microwave-induced relative volatility changes in binary mixtures using a novel dimensionless number, Chem. Eng. Sci. (2021)

6810 H.Ghazipour, A.Vega, D.Mohammad-Aghaie, et al., Insights on biodiesel blends with alkanol solvents, J. Mol. Liq. (2021)

6811 Hanlin Gan, Liang Peng, Feng Long Gu, Mechanistic understanding of the Cu(i)-catalyzed domino reaction constructing 1-aryl-1,2,3-triazole from electron-rich aryl bromide, alkyne, and sodium azide: a DFT study, Catal. Sci. Technol. (2021)

6812 Rituparna Hazarika, Bulumoni Kalita, Elucidating the therapeutic activity of selective curcumin analogues: DFT-based reactivity analysis, Struct. Chem. (2021)

6813 Long Yu, Lixiang Feng, Li Xiong, et al., Rational Design of Dual-Emission Lanthanide Metal–Organic Framework for Visual Alkaline Phosphatase Activity Assay, ACS Appl. Mater. Interfaces (2021)

6814 Maria G. Khrenova, Anna M. Kulakova, Alexander V. Nemukhin, Light-Induced Change of Arginine Conformation Modulates the Rate of Adenosine Triphosphate to Cyclic Adenosine Monophosphate Conversion in the Optogenetic System Containing Photoactivated Adenylyl Cyclase, J. Chem. Inf. Model. (2021)

6815 Teng Wang, Jingjing Liu, Hongwei Sun, et al., Construction of computer-aided drug design experiment course for postgraduates, Lab. Sci. (2021)

6816 Beibei Zhang, Suyu Yang, Deqing Li, et al., Insights into the Regioselective Hydrocarboxylation of Styrenes with CO2 Controlled by the Ligand of Nickel Catalysts, ACS Sustainable Chem. Eng. (2021)

6817 Lu Li, Chunyan Yu, Cong Yu, et al., Nanocellulose as template to prepare rough-hydroxy rich hollow silicon mesoporous nanospheres (R-nCHMSNs) for drug delivery, Int. J. Biol. Macromol. (2021)

6818 Seda Gunesdogdu Sagdinc, Banu Kevser Akcay, Salih Zeki Zeki YILDIZ, ilknur Baldan Baldan Işık, Single crystal X-ray structural characterization, Hirshfeld surface analysis, Electronic Properties, NBO, and NLO calculations and vibrational analysis of monomeric and dimeric forms 5-nitro-2-oxindole, New J. Chem. (2021)

6819 Bin Shi, Jiancheng Yu, Tianyu Tang, et al., Study on UV Spectrum and Antioxidant Properties of 3-tert-Butyl-4-hydroxyanisole Molecule, Russ. J. Phys. Chem. A, 95, 343 (2021)

6820 Zulqarnain Chaughtai, Muhammad Ali Hashmi, Muhammad Yar, Khurshid Ayub, Electronic structure of polypyrrole composited with low percent of graphene nanofiller, Phys. Chem. Chem. Phys. (2021)

6821 Bo Li, Palanivel Sathishkumar, Feng Long Gu, Tuning the First Hyperpolarizability of Hexaphyrins with Different Connections of Mislinked Pyrrole Units: A Theoretical Study, Phys. Chem. Chem. Phys. (2021)

6822 Ahmed El Hadki, Kubra Ulucan-Altuntas, Hamza El Hadki, et al., Removal of Oxytetracycline by Graphene oxide and Boron-doped Reduced Graphene Oxide: A combined Density Function Theory, molecular dynamics simulation and experimental study, FlatChem (2021)

6823 Xiunan Zhang, Jingkang Wang, Yue Liu, et al., Tunable Emission of Organic Fluorescent Crystals through Polymorphic Manipulation, J. Phys. Chem. C (2021)

6824 Kamal Ziadi, Theoretical studyof the electric andthemagnetic dipole in UV-Vis and ECD of fluralaner: the folded conformation and the extended conformation, ResearchSquare (2021)

6825 Yuhang Jiang, Yabei Wu, Jianjun Deng, Zhiyong Wang, Antiaromaticity-aromaticity transition of cyclo[16]carbon upon metal encapsulation, Phys. Chem. Chem. Phys. (2021)

6826 Lei Qiao, Dandan Chen, Jun Zhu, et al., [Bi6Mo3(CO)9]4−: A multiple local σ-aromatic cluster containing distorted Bi6 triangular prism, Chem. Commun. (2021)

6827 Xuan-Rong Chen, Zhen-Min Zhang, Min Luo, et al., Investigation of the crystal structures and magnetic features of two bis(dithiolato)nickelate salts with flexible organic cations, Transit. Metal Chem. (2021)

6828 Jian-An Li, Zicun Song, Yitong Chen, et al., Colour-Tunable Dual-Mode Afterglows and Helical-Array-Induced Mechanoluminescence from AIE Enantiomers: Effects of Molecular Arrangement on Formation and Decay of Excited States, Chem. Eng. J. (2021)

6829 Wenhui Zhong, Yue Qiu, Hujun Shen, et al., Electronic Spin Moment As a Catalytic Descriptor for Fe Single-Atom Catalysts Supported on C2N, J. Am. Chem. Soc. (2021)

6830 Yan-Hua Liao, Jia Guo, Ping-Ji Deng, et al., Decrypting the Structural, Electronic and Spectroscopic Properties of GeMgn+(n = 2–12) Clusters: A DFT Study, J. Clust. Sci. (2021)

6831 Faiqa Khaliq, Tariq Mahmood, Khurshid Ayub, et al., Exploring Li4N and Li4O superalkalis as efficient dopants for the Al12N12 nanocage to design high performance nonlinear optical materials with high thermodynamic stability, Polyhedron (2021)

6832 Jianyong He, Wei Sun, Daixiong Chen, et al., Interface Interaction of Benzohydroxamic Acid with Lead Ions on Oxide Mineral Surfaces: A Coordination Mechanism Study, Langmuir (2021)

6833 Hua-Ming Xiao, Xing Yang, Feng Zheng, et al., Quantitative Analysis of the Relationship of Derivatization Reagents and Detection Sensitivity of Electrospray Ionization-Triple Quadrupole Tandem Mass Spectrometry: Hydrazines as Prototypes, Anal. Chim. Acta (2021)

6834 Xueyan Wang, Baoyu Huang, Xiaofang Wu, et al., Enhanced ammonia sensing properties of rGO/WS2 heterojunction based chemiresistive sensor by marginal sulfonate decoration, Sens. Actuat. B (2021)

6835 Md Abdus Sabuj, Masrul Huda, Chandra Shekar Sarap, Neeraj Rai, Benzobisthiadiazole-based high-spin donor-acceptor conjugated polymers with localized spin distribution, Mater. Adv. (2021)

6836 Shanshan Feng, Menghui Yao, Shilin Guo, et al., Understanding the solid-liquid phase equilibrium of 3,5-dimethoxybenzoic acid in thirteen pure solvents by thermodynamic analysis and molecular simulation, J. Mol. Liq. (2021)

6837 Chengyang Wang, Shengqi Ma, Dandan Li, et al., 3D Printing of Lightweight Polyimide Honeycombs with the High Specific Strength and Temperature Resistance, ACS Appl. Mater. Interfaces (2021)

6838 Mostafa Fasihi-Ramandi, Nosrat O. Mahmoodi, Atefeh Ghavidast, et al., Synthesis and exploring the excited-state PES of photochromic hydrogen bond-assembled [2]rotaxane based on 1,3-Diazabicyclo-[3.1.0]hex-3-enes, Res. Chem. Intermed. (2021)

6839 Elambalassery G. Jayasree, Sobhana Reshma, Mohanan Aswathy, Computationally unraveling the mechanism and selectivity of five and six membered N‐heterocyclic carbene‐catalyzed alkyne hydrochalcogenation, Int. J. Quantum Chem. (2021) (Multiwfn was not properly cited!)

6840 Ilya N. Klyukin, Yulia S. Vlasova, Alexander S. Novikov, et al., Theoretical Study of closo-Borate Anions [BnHn]2− (n = 5–12): Bonding, Atomic Charges, and Reactivity Analysis, Symmetry, 13, 464 (2021)

6841 Chenfeng Zhang, Junying Hu, Zhi Yang, et al., Effects of the number of imidazoline ring and the length of alkyl group chain of imidazoline derivatives on corrosion inhibition of carbon steel in HCl solution: Molecular simulation and experimental validation, Petroleum (2021)

6842 Fang Yuan, Zhifang Yang, Xiaoying Zhang, et al., Judicious design functionalized 3D‐COF to enhance CO2 adsorption and separation, J. Comput. Chem. (2021)

6843 Sheng-Yi Yang, Yuan-Lan Zhang, Fan-Cheng Kong, et al., π-Stacked Donor-Acceptor Molecule to Realize Hybridized Local and Charge-Transfer Excited State Emission with Multi-Stimulus Response, Chem. Eng. J. (2021) (Multiwfn was not properly cited!)

6844 S. M. Turabdzhanov, A. G. Eshimbetov, A. A. Nabiev, L. S. Rakhimova, Problems of Visualization and 3d Modeling in Chemistry: Analysis of Electronodonor Properties and Spatial Complex-Forming Structure of the Obtained Sulfocationite, 11th World Conference “Intelligent System for Industrial Automation” (WCIS-2020)

6845 Alejandro Martínez-Manjarres, Rodolfo Quevedo, Role of the nucleophilicity of the amino group of benzidines in the synthesis of hemiaminal ethers, J. Mol. Struct. (2021)

6846 Changjiao Shang, Yunjian Cao, Chaofan Sun, Yuanzuo Li, Tuning fluorescence behavior and ESIPT reaction of 2-(2-Hydroxy-phenyl)-4(3H)-quinazolinone by introducing different groups, J. Lumin. (2021)

6847 Shidong Zhao, Lishuang Ma, Yanyan Xi, et al., Mechanistic insights into the C–H activation of methane mediated by the unsupported and silica-supported VO 2 OH and CrOOH: a DFT study, RSC Adv., 11, 11295 (2021)

6848 V. V. Voinova, I. N. Klyukin, A. S. Novikov, et al., Electrochemical Properties of the closo-Decaborate Anion [B10H10]2– and a New Method for Preparation of the [B20H18]2– Anion, Russ. J. Inorg. Chem., 66, 295 (2021)

6849 Hui Wang, Hongtong Wang, Xiaoting Zhang, et al., A two-photon fluorescent probe for imaging of mitochondrial cysteine in λ-carrageenan induced arthritis, Sens. Actuat. B (2021)

6850 Maohuai Wang, Wanru Zhai, Sainan Zhou, et al., Strain-controlled DHP-graphene for ultrahigh-performance hydrogen purification, Appl. Surf. Sci., 553, 149575 (2021)

6851 Yishan Chen, Lifeng Yao, Fan Wang, Intermolecular interactions between the heavy alkenes H2Si = TH2 (T = C, Si, Ge, Sn, Pb) and acetylene, J. Mol. Model., 27, 110 (2021)

6852 Fan Tian, Jin Chen, Fengxi Chen, et al., Boosting hydrogen evolution over Ni6(SCH2Ph)12 nanocluster modified TiO2 via pseudo-Z-scheme interfacial charge transfer, Appl. Catal. B, 292, 120158 (2021)

6853 Roberta Bastos Vasques, Marjory Moreira Levy, Matheus Souza Rodrigues, et al., A theoretical and experimental study of phosphate ester inhibitors for AISI 1018 in carbon dioxide‐saturated 3.5 wt% NaCl solution, Mater. Corros. (2021)

6854 Deepak K. Pandey, Hardik L. Kagdada, Arnulf Materny, Dheeraj K. Singh, Hybrid Structure of Ionic Liquid and TiO2 Nanoclusters for Efficient Hydrogen Evolution Reaction, J. Phys. Chem. A (2021)

6855 Steve Scheiner, Relative Strengths of a Pnicogen and a Tetrel Bond and Their Mutual Effects upon One Another, J. Phys. Chem. A (2021)

6856 Chang Wang, Jianbao Wu, Xinxin Zhao, et al., Lithium Bond-Enhanced Capacity of Dipyridyl Polysulfides for LSBs, ACS Appl. Energy Mater. (2021)

6857 Yuze Zhang, Lijuan Li, Dong Shi, Fugen Song, Multifunctional Mg/Al layered double hydroxides intercalated by sorbate anion via low-cost co-precipitation, Colloid Interf. Sci. Commun., 42, 100396 (2021)

6858 Dan Heng, Haohua Chen, Xiaoqian He, et al., Synergistic Dinuclear Rhodium Induced Rhodium-Walking Enabling Alkene Terminal Arylation: A Theoretical Study, ACS Catal., 11, 3975 (2021)

6859 Lakhya J. Mazumder, Amlan J. Kalita, Shahnaz S. Rohman, et al., Unsupported Donor–Acceptor Complexes of Noble Gases with Group 13 Elements, ACS Omega (2021) (Multiwfn was not properly cited!)

6860 Shi-lin Cao, Wen-yu Zheng, Zhan-peng Chen, et al., Highly Efficient Deamidation of Wheat Gluten by Glucose-Citric Acid-Based Natural Deep Eutectic Solvent: A Potential Effective Reaction Media, J. Agric. Food Chem. (2021) (Multiwfn was not properly cited!)

6861 Sadeghali Bavafa, Alireza Nowroozi, Ali Ebrahimi, The cooperativity and diminutive effects between the cation-π and aerogen bond in some complexes of heterocyclic rings, Mol. Phys. (2021)

6862 Chang Wang, Jianbao Wu, Xinxin Zhao, et al., Lithium Bond-Enhanced Capacity of Dipyridyl Polysulfides for LSBs, ACS Appl. Energy Mater. (2021)

6863 Yuan Li, Kai Wang, Qing Liao, et al., Tunable Triplet-Mediated Multicolor Lasing from Nondoped Organic TADF Microcrystals, Nano Lett. (2021)

6864 Yuanyuan Huang, Dandan Chen, Jun Zhu, Adaptive Aromaticity in Metallasilapentalynes, Organometallics (2021)

6865 Xinghua Wang, Shi-Jun Li, Ya-Nan Wang, et al., Theoretical Model for N-Heterocyclic Carbene-Catalyzed Desymmetrizing [4 + 1] and [4 + 2] Annulations of an Enal and Aryldialdehyde with 1,3-Cyclopentenedione, Org. Lett. (2021)

6866 Rui Wang, Jianqiu Xu, Lulu Fu, et al., Nonradiative Triplet Loss Suppressed in Organic Photovoltaic Blends with Fluoridated Nonfullerene Acceptors, J. Am. Chem. Soc. (2021)

6867 Shiyun Lin, Qi Ou, Yu Wang, Qian Peng, Zhigang Shuai, Aggregation-Enhanced Thermally Activated Delayed Fluorescence Efficiency for Two-Coordinate Carbene–Metal–Amide Complexes: A QM/MM Study, J. Phys. Chem. Lett., 12, 2944 (2021)

6868 Lin Zhang, Bin Wang, Yaqi Zhao, et al., Using Bases as Initiators to Isomerize Allylic Alcohols: Insights from Density Functional Theory Studies, J. Phys. Chem. A (2021)

6869 Surajit Guin, Atish Dipankar Jana, Effect of Alkali Atom Doping on the Electronic Structure and Aromatic Character of Planar and Quasi-Planar Al13+ Clusters, ResearchGate (2021)

6870 Ravi Trivedi, Antara Banerjee, Debashis Bandyopadhyay, Study of electronic structure, stabilities and electron localization behavior of AgPbn (n=1–14) nanoclusters: A first principal investigation, Phys. E (2021)

6871 İskender Muz, Sholeh Alaei, Mustafa Kurban, Sensing capability and diameter-dependent electronic structure of boron nitride nanotubes, Mater. Today Commun., 27, 102252 (2021)

6872 Wenxin Xia, RenfaZhang, Xiaosong Xu, et al., Theoretical studies of novel high energy density materials based on oxadiazoles, ResearchGate (2021)

6873 Guoyang Zhang, Min Xie, Jing Zhao, et al., Key structural features that determine the selectivity of UV/acetylacetone for the degradation of aromatic pollutants when compared to UV/H2O2, Water Res. (2021)

6874 Sheng-Song Li, Yong-Chao Zheng, Xiao-Ming Zhu, et al., A novel BODIPY-based fluorescent probe for sensitive and selective detection of nerve agent simulants through base-assisted photo-induced electron transfer process, Sens. Actuat. B, 337, 129804 (2021)

6875 Ricardo Pino-Rios, Nicolás Montenegro-Pohlhammer, Gloria Cárdenas-Jirón, Assessment of New Expanded Porpholactones as UV/Vis/NIR Chromophores for Dye-Sensitized Solar Cell Applications, J. Phys. Chem. A (2021)

6876 Rania Zaier, Sahbi Ayachi, DFT Molecular Modeling Studies of D-π-A-π-D Type Cyclopentadithiophene-Diketopyrrolopyrrole Based Small Molecules Donor Materials for Organic Photovoltaic Cells, Optik (2021)

6877 Bin Hu, Wen-luan Xie, Yu-ting Wu, et al., Mechanism study on the formation of furfural during zinc chloride-catalyzed pyrolysis of xylose, Fuel, 295, 120656 (2021)

6878 Huiping Tang, Wencai Cheng, Yunpeng Yi, et al., Nano zero valent iron encapsulated in graphene oxide for reducing Uranium, Chemosphere (2021)

6879 Wu-Ji Lai, Jia-Hao Lu, Li-He Jiang, et al., Structural stabilities and transformation mechanism of rhynchophylline and isorhynchophylline in aqueous and methanol solution based on high-performance liquid chromatography and density functional theory, J. Mol. Struct. (2021)

6880 Asmaa M. Fahim, Amr Mohamed, Medhat A. Ibrahim, Experimental and theoretical studies of some propiolate esters derivatives, J. Mol. Struct. (2021)

6881 Tongmeng Han, Di Zheng, Peng Song, Yong Ding, Theoretical study on fluoroethylene carbonate as an additive for the electrolyte of lithium ion batteries, Chem. Phys. Lett. (2021) (Multiwfn was not properly cited!)

6882 Hao Wang, Hoimin Jung, Fangfang Song, et al., Nitrene-mediated intermolecular N–N coupling for efficient synthesis of hydrazides, Nat. Chem. (2021)

6883 Tanushree Sutradhar, Anirban Misra, Theoretical Study on the Nonlinear Optical Property of Boron Nitride Nanoclusters Functionalized by Electron Donating and Electron Accepting Groups, J. Phys. Chem. A (2021) (Multiwfn was not properly cited!)

6884 Surjit Bhai, Bishwajit Ganguly, Role of pH in The Stability of Cytosine-Cytosine Mismatch and Canonical AT & GC Base Pairs Mediated With Silver Ion: A DFT Study, ResearchGate (2021)

6885 Pampa Maity, Barnali Naskar, Chitrangada Das Mukhopadhyay, et al., Highly selective and sensitive benzo-imidazo-pyrrolo[3,4-c] pyridines based chemosensor for iron, DFT calculation and its biological application, J. Mol. Struct. (2021)

6886 Yoshimi Kato, Luqing Lin, Masahiro Kojima, et al., Development of Pseudo-C2-symmetric Chiral Binaphthyl Monocarboxylic Acids for Enantioselective C(sp3)–H Functionalization Reactions under Rh(III) Catalysis, ACS Catal., 11, 4271 (2021)

6887 Min Wang, Qi Wang, Junzheng Wang, et al., Homogenous Liquid–Liquid Extraction of Au(III) from Acidic Medium by Ionic Liquid Thermomorphic Systems, ACS Sustainable Chem. Eng. (2021)

6888 Li Yu, Li Wang, Yunkang Liu, et al., Pyrolyzed carbon derived from red soil as an efficient catalyst for cephalexin removal, Chemosphere, 277, 130339 (2021)

6889 Lijing Gong, Cheng Ma, Jinkai Lv, et al., Electronic structure and first hyperpolarizability of triple helicene compounds, J. Mol. Struct. (2021)

6890 DeGuang Liu, ZheYuan Xu, Haizhu Yu, Yao Fu, Mechanistic Insights into the Nickel-Catalyzed Regioselective Carboxylation of Allylic Alcohols, Organometallics (2021)

6891 Sheng Geng, Xiaoling Liu, Hanjun Ma, et al., Multi-scale stabilization mechanism of pickering emulsion gels based on dihydromyricetin/high-amylose corn starch composite particles, Food Chem. (2021)

6892 Yan Ding, Kangping Cui, Zhi Guo, et al., Manganese peroxidase mediated oxidation of sulfamethoxazole: Integrating the computational analysis to reveal the reaction kinetics, mechanistic insights, and oxidation pathway, J. Hazard. Mater., 415, 125719 (2021)

6893 Yan-Zhen Zheng, Hong Chen, Yu Zhou, Yu-Cang Zhang, Combination of FTIR and DFT to study the structure and hydrogen-bond properties of alkylammonium-based ILs and DMSO mixtures, J. Mol. Liq. (2021)

6894 Di Wu, Jiulong Li, Yuntian Xiao, et al., New Salts and Cocrystals of Pymetrozine with Improvements on Solubility and Humidity Stability: Experimental and Theoretical Study, Cryst. Growth Des. (2021)

6895 Weixing Li, Imanol Usabiaga, Camilla Calabrese, et al., Characterizing the lone pair···π-hole interaction in complexes of ammonia with perfluorinated arenes, Phys. Chem. Chem. Phys. (2021)

6896 Huijun Li, Sancan Han, Bowen Lyu, et al., Tunable light emission from carbon dots by controlling surface defects, Chin. Chem. Lett. (2021)

6897 Sungwon Kim, Youngsam Kim, Jaeseung Kim, et al., Ultrafast carrier-lattice interactionsand interlayer modulationsof Bi2Se3 by X-ray free electron laser diffraction, Arxiv (2021)

6898 Xueying Liu, Yanyan Liu, Xueliang Wang, et al., Study on the Molecular Structure and Chemical Properties of the Polyoxypregnane Derivatives 11α-O-2-methylbutyryl-12β-O-tigloyl Tenacigenin B and 11α,12β-O-ditigloyl Tenacigenin B by Combining Experimental and Theoretical Methods, J. Mol. Struct. (2021)

6899 Jun-Hong Zhou, Li Zhaob, Liang-Wei Shi, Pei-Cheng Luo, Two models to estimate the density of organic cocrystals, RSC Adv., 11, 12066 (2021)

6900 Nicholas Dimakis, Om Vadodaria, Korinna Ruiz, Sanju Gupta, Molybdenum disulfide monolayer electronic structure information as explored using density functional theory and quantum theory of atoms in molecules, Appl. Surf. Sci. (2021)

6901 Hemanth Haridas, Rational Construction of Organic Electronic Devices based on s-indacene fragments, ChemRxiv (2021)

6902 Pan-Pan Chen, Pengchen Ma, Xue He, et al., Computational Exploration of Ambiphilic Reactivity of Azides and Sustmann’s Paradigmatic Parabola, J. Org. Chem. (2021)

6903 Changjiao Shang, Chaofan Sun, Yuanzuo Li, Theoretical study on the ESIPT processes and fluorescence properties of 2-(1H-Benzimidazol-2-yl)phenol-based derivatives, J. Mol. Struct. (2021)

6904 Xinglei Zhang, Lixia Zhu, Zhengran Wang, et al., Theoretical investigation of fluorescence changes caused by methanol bridge based on ESIPT reaction, Chin. Phys. B (2021)

6905 Maryum Munira, Muhammad Yar, Faiza Ahsan, Khurshid Ayub, Unprecedented saturation limit achieved by inorganic polycationic cluster (Sb7Te8)5+ for light noble gases (He & Ne), J. Mol. Graph. Model. (2021) (Multiwfn was not properly cited!)

6906 Sadegh Kaviani, Siyamak Shahab, Masoome Sheikhi, Characterization of the binding affinity between some anti-Parkinson agents and Mn2+, Fe3+ and Zn2+ metal ions: A DFT insight, Inorg. Chem. Commun. (2021)

6907 Gerzon E. Delgado, Asiloé J. Mora, Luis E. Seijas, et al., Combined DFT calculation, Hirshfeld surface analysis, and Energy framework study of non-covalent interactions in the crystal structure of (Z)-5-ethylidene-2-thiohydantoin determined by powder X-ray diffraction, J. Mol. Struct. (2021)

6908 Agnes Lincy Arokiyanathan, Senthilkumar Lakshmipathi, Theoretical perspective on the interaction of CO2 and H2O molecules with functionalized magnesium and scandium phthalocyanines, Theor. Chem. Acc., 140, 36 (2021)

6909 Xuening Zhou, Lihua Kang, A DFT study of graphene-FeNx (x = 4, 3, 2, 1) catalysts for acetylene hydrochlorination, Colloid. Surf. A, 618, 126495 (2021)

6910 Ruo‐Ya Wang, Jing‐Xuan Zhang, Xue‐Lian Jiang, et al., Understanding the Electronic Structure and Stability of BnXn0/2‐ (n = 4, 6; X = H, F, Cl, Br, I, At, Ts) Clusters, Chin. J. Chem. (2021)

6911 Hao-Ran Sun, Jia-Jia Wang, Bo Zhen, et al., Hypseudohenrins I − K: three new polycyclic polyprenylated acylphloroglucinol derivatives from Hypericum pseudohenryi, J. Asian Nat. Prod. Res. (2021)

6912 Liang Song, Chong Zhang, Cheng-Guo Sun, Stabilization mechanisms of three novel full-nitrogen molecules, Monatsh. Chem. (2021)

6913 Sanjeev Kumar K, Arockiaraj M., A Esokkiya, et al., Ion-Pair Facilitated Non-Enzymatic Electrochemical Sensing of Cadaverine and Putrescine, J. Electrochem. Soc. (2021)

6914 Bassim Mounssef Jr., Sara Figueirêdo de Alcântara Morais, Ana Paula de Lima Batista, DFT study of H2 adsorption at Cu-SSZ-13 zeolite: a cluster approach, Phys. Chem. Chem. Phys. (2021)

6915 Victor N. Khrustalev, Anna O. Savchenko, Anna I. Zhukova, et al., Attractive fluorine···fluorine interactions between perfluorinated alkyl chains: a case of perfluorinated Cu(II) diiminate Cu[C2F5–C(NH)–CF=C(NH)–CF3]2, Zeitschrift für Kristallographie - Crystalline Materials (2021)

6916 Xuejun Liu, Xingchen Fan, Yuxing Wu, et al., Experimental and theoretical study on the hydrogen bond interactions between ascorbic acid and glycine, Zeitschrift für Physikalische Chemie (2021)

6917 Wei Wang, Shuangxi Zhou, Rui Li, et al., Preparation of magnetic powdered carbon/nano-Fe3O4 composite for efficient adsorption and degradation of trichloropropyl phosphate from water, J. Harzard. Mater. (2021)

6918 José Maria López-de-Luzuriaga, Miguel Monge, Maria Elena Olmos, et al., Computational Prediction of Au(I)-Pb(II) Bonding in Coordination Complexes and Study of the Factors Affecting to the Formation of Au(I)-E(II) (E = Ge, Sn, Pb) Covalent Bonds, Phys. Chem. Chem. Phys. (2021)

6919 Karol R. Francisco, Carmine Varricchio, Thomas J. Paniak, et al., Structure Property Relationships of N-Acylsulfonamides and Related Bioisosteres, Eur. J. Med. Chem. (2021)

6920 Jialu L. Chen, Ruiqin Q. Zhang, Strong Interaction between Cyclo[18]Carbon and Graphene, Adv. Theory Simulat. (2021)

6921 Yang Gao, Rui Wang, Jiehong Lei, et al., Fully Active Nitrogen Energetic Chains Mg2(N5)2N2[Mg2(N5)2N2]n under Ambient Conditions, Adv. Theory Simulat. (2021)

6922 Kunqi Gao, Rui Zhao, Li Sheng, A theory study about a novel neutral noble gas compound F4XeOsF4, Phys. Chem. Chem. Phys. (2021) (Multiwfn was not properly cited!)

6923 Xiuning Liang, Hua Fang, Theoretical investigations on forward–backward ESIPT processes of three fluorophores deriving from 2-(2′-hydroxyphenyl)thiazole, Photochem. Photobiol. Sci. (2021)

6924 Anjali Maan, Ramling S. Mathpati, Vikas Ghule, Srinivas Dharavath, Effect of Multiple Oxadiazole Rings with Nitro and Nitramino Functionalities on Energetic Properties: Computational Analysis of Structure-Property Relationship, New J. Chem. (2021)

6925 Diego Cortés-Arriagada, Sebastián Miranda-Rojas, Francisca Cid-Mora, Alejandro Toro-Labbé, First-principles study of hybrid nanostructures formed by deposited phthalocyanine/porphyrin metal complexes on phosphorene, J. Mol. Liq. (2021)

6926 Qi Zhou, Zhongchuan Tan, Desen Yang, et al., Improving the Solubility of Aripiprazole by Multicomponent Crystallization, Crystals, 11, 343 (2021)

6927 Ailing Han, Yayu Yang, Xia Li, et al., Self-Assembled Copper Nanoclusters for Electrocatalytic Glucose Oxidation, ACS Appl. Nano Mater. (2021)

6928 Jie Wang, Dongni Zhao, Yuanyuan Cong, et al., Analyzing the Mechanism of Functional Groups in Phosphate Additives on the Interface of LiNi0.8Co0.15Al0.05O2 Cathode Materials, ACS Appl. Mater. Interfaces (2021)

6929 Laia Delgado-Callico, Piero Ferrari, Joost M. Bakker, et al., Benchmarking density functional theory methods for modelling cationic metal–argon complexes, Theor. Chem. Acc., 140, 38 (2021) (Multiwfn was not properly cited!)

6930 Maria Haimerl, Martin Piesch, Gábor Balázs, et al., Reactivity of Cu(I) Nacnac Complexes Toward Polypnictogen Compounds, Inorg. Chem. (2021)

6931 Zahra Hajiahmadi, Zahra Tavangar, Proposing a new complexing agent for cyanide-free silver electroplating through a comprehensive computational study of dimethyl hydantoin, Mol. Simulat. (2021)

6932 Helin Xu, Xueqin Li, Yanyan Hao, et al., Highly selective separation of acteoside from Cistanche tubulosa using an ionic liquid based aqueous two–phase system, J. Mol. Liq. (2021) (Multiwfn was not properly cited!)

6933 Jueying Sun, Minghan He, Weiquan Zhao, et al., Endowing water-based polyacrylics adhesives with enhanced water-resistant capability by integrating with tannic acid, React. Funct. Polym. (2021)

6934 Flávio O. Sanches-Neto, Bruno Ramos, Arlen M. Lastre-acosta, et al., Aqueous Picloram Degradation by Hydroxyl Radicals: Unveiling Mechanism, Kinetics, and Ecotoxicity through Experimental and Theoretical Approaches, Chemosphere (2021)

6935 Peng Huang, Tuzhi Xiong, Shuhui Zhou, et al., Advanced Tri-Layer Carbon Matrices with π–π Stacking Interaction for Binder-Free Lithium-Ion Storage, ACS Appl. Mater. Interfaces (2021)

6936 Beata Kizior, Jarosław J. Panek, Bartłomiej M. Szyja, Aneta Jezierska, Structure-Property Relationship in Selected Naphtho- and Anthra-Quinone Derivatives on the Basis of Density Functional Theory and Car–Parrinello Molecular Dynamics, Symmetry, 13, 564 (2021)

6937 Maria Akram, Sabir Ali Siddique, Javed Iqbal, et al., End-capped Engineering of Bipolar Diketopyrrolopyrrole Based Small Electron Acceptor Molecules for High Performance Organic Solar Cells, Comput. Theor. Chem. (2021) (Multiwfn was not properly cited!)

6938 S. M. Hosseini, N. Falahati, A. Gutiérrez, et al., On the properties of N-methyl-2-pyrrolidonium hydrogen sulfate ionic liquid and alkanol mixtures, J. Mol. Liq. (2021)

6939 Micael Nunes Melo, Fernanda Menezes Pereira, Matheus Alves Rocha, et al., Chitosan and chitosan/PEG nanoparticles loaded with indole-3-carbinol: Characterization, computational study and potential effect on human bladder cancer cells, Mater. Sci. Eng. C (2021)

6940 Jiehuan Chen, Ningning Tang, Jiadong Zhou, et al., Coexistence of Parallel and Rotary Stackings in the Lamellar Crystals of a Perylene Bisimide Dyad for Temperature-Sensitive Bicomponent Emission, J. Phys. Chem. Lett., 12, 3373 (2021)

6941 Bin Liu, Jucai Yang, Thermochemical Properties and Growth Mechanism of the Ag-Doped Germanium Clusters, AgGenλ with n = 1–13 and λ = −1, 0, and +1, ACS Omega (2021)

6942 Jiguang Du, Gang Jiang, An aromatic Ca2B8 complex for reversible hydrogen storage, Int. J. Hyd. Energy (2021)

6943 Xiaoyang Liu, Kathryn E. O’Harra, Jason E. Bara, C. Heath Turner, Solubility Behavior of CO2 in Ionic Liquids Based on Ionic Polarity Index Analyses, J. Phys. Chem. B (2021)

6944 Jiří Doležal, Sofia Canola, Pablo Merino, Martin Švec, Exciton-Trion Conversion Dynamics in a Single Molecule, ACS Nano (2021)

6945 Shang Wang, Yan Xu, Xiao-Wei Yu, Propeptide in Rhizopus chinensis Lipase: New Insights into Its Mechanism of Activity and Substrate Selectivity by Computational Design, J. Agric. Food Chem. (2021)

6946 Yangyang Ren, Fengniu Lu, Feiyao Qing, et al., A structural, mechanistic, and kinetic study of the dehydrofluorination of 1,1,1,3,3-pentafluoropropane in the absence of catalyst, J. Fluor. Chem. (2021)

6947 Yuhong Li, Mingyue Ruan, Hongshan Chen, Decorating electron redundant SinAl12–nN12 (n = 1, 2) nanocages with superalkalis M3O (M = Li, Na, K): excess electron D-A frameworks and nonlinear optical properties, Mol. Phys. (2021)

6948 Liang Xu, Yanhang Xiong, Ling Wang, et al., A novel method for selective recovery of indium from end-of-life liquid crystal displays by 15-crown-5 ether and its derivatives, Hydrometallurgy, 202, 105601 (2021)

6949 Bingrui Ma, Shuaishuai Xin, Yanjun Xin, et al., Visible-light-driven photoelectrocatalytic degradation of p-chloronitrobenzene by BiOBr/TiO2 nanotube arrays photoelectrodes: Mechanisms, degradation pathway and DFT calculation, Sep. Purf. Technol. (2021)

6950 Ling-Yang Wang, Ming-Yu Zhao, Fan-Zhi Bu, et al., Cocrystallization of Amantadine Hydrochloride with Resveratrol: The First Drug–Nutraceutical Cocrystal Displaying Synergistic Antiviral Activity, Cryst. Growth Des. (2021) (Multiwfn was not properly cited!)

6951 Zhuhao Huo, Siqi Wang, Qi Zou, et al., Radiolysis of cardiovascular drug atenolol in aqueous solution by electron beam: Effect of water components and persulfate addition, Rad. Phys. Chem. (2021)

6952 Pradeep R. Varadwaj, Arpita Varadwaj, Helder M. Marques, Does Chlorine in CH3Cl Behave as a Genuine Halogen Bond Donor? Crystals, 10, 146 (2020)

6953 Alexandra V. Krivitskaya, Maria G. Khrenova, Boronic Acids as Prospective Inhibitors of Metallo-β-Lactamases: Efficient Chemical Reaction in the Enzymatic Active Site Revealed by Molecular Modeling, Molecules, 26, 2026 (2021)

6954 Marika Turek, Ewa Różycka-Sokołowska, Marek Koprowski, et al., Role of Hydrogen Bonds in Formation of Co-amorphous Valsartan/Nicotinamide Compositions of High Solubility and Durability with Anti-hypertension and Anti-COVID-19 Potential, Mol. Pharmaceutics (2021)

6955 Muhammad Sohail, Faiqa Khaliq, Tariq Mahmood, et al., Influence of bi-Alkali Metals Doping over Al12N12 Nanocage on Stability and Optoelectronic Properties: A DFT Investigation, Rad. Phys. Chem. (2021)

6956 Ibon Alkorta, Cristina Trujillo, Goar Sánchez-Sanz, José Elguero, Regium Bonds between Silver(I) Pyrazolates Dinuclear Complexes and Lewis Bases (N2, OH2, NCH, SH2, NH3, PH3, CO and CNH), Crystals, 10, 137 (2020)

6957 Najet Aouled Dlala, Younes Bouazizi, Houcine Ghalla, Naceur Hamdi, DFT Calculations and Molecular Docking Studies on a Chromene Derivative, J. Chem., 2021, 6674261

6958 Hang Zhou, Xianfeng Yi, Yu Hui, et al., Isolated boron in zeolite for oxidative dehydrogenation of propane, Science, 372, 76 (2021)

6959 Ivaylo Tankov, Rumyana Yankova, DFT calculations on the molecular geometry, electronic structure and intermolecular interactions for the ionic salt hydrate Cs2Ni(SeO4)2.4H2O, J. Chem. Technol. Metallurgy, 3, 467 (2021)

6960 J. M. Flores-Álvarez, D. Cortés-Arriagada, J. Reyes-Gómez, et al., 2-Mercaptobenzothiazole modified carbon paste electrode as a novel copper sensor: an electrochemical and computational study, J. Electroanal. Chem. (2021)

6961 Baizhong Sun, Chuanqun Liu, Deyong Che, et al., Density functional theory–based investigation of CaO/char catalyzing the transformation of NH3 to N2, J. Anal. Appl. Pyrolsis, 156, 105124 (2021)

6962 M Smitha, Y. Sheena Mary, Y. Shyma Mary, et al., Modeling the DFT structural and reactivity studies of a pyrimidine -6-carboxylate derivative with reference to its wavefunction-dependent, MD simulations and evaluation for potential antimicrobial activity, J. Mol. Struct. (2021)

6963 Wen Liu, Guochun Lv, Chenxi Zhang, Xiaomin Sun, Mechanism of secondary organic aerosol formation from the reaction of isoprene with sulfoxy radicals, Environ. Sci. Pollut. Res. (2021)

6964 Yalun Wang, Hui Rong, Xiuhui Zhang, et al., Influences of Bu‐NENA and BDNPA/F Plasticizers on the Properties of Binder for High‐Energy NEPE Propellants, Propell. Explos. Pyrot. (2021)

6965 Dan Sun, Wei Li, Runzhi Wei, et al., Theoretical Evaluation of 2-aminofluorenic Double Schiff Base Corrosion Inhibitor Based on Quantum Chemistry, J. Chin. Soc. Corros. Protect., 41, 405 (2021) (Multiwfn was not properly cited!)

6966 S. Christopher Jeyaseelan, A. Milton Franklin Benial, Quantum Chemical, Spectroscopic investigations, Molecular docking and Cytotoxic evaluation of 1-Methyl-indole-3-carboxaldehyde, Chem. Data Collect. (2021)

6967 Xiaoyang Liu, Kathryn E. O’Harra, Jason E. Bara, C. Heath Turner, Screening Ionic Liquids Based on Ionic Volume and Electrostatic Potential Analyses, J. Phys. Chem. B (2021)

6968 Shuai Mao, Shuaiqi Ning, Xuexin Zhang, et al., The enhanced photocatalytic activity of ultrasonic spray reduction of silver nanoclusters over lamellar graphite carbon nitride: Interface reaction, theoretical calculation and degradation pathway, Adv. Powder Technol. (2021) (Multiwfn was not properly cited!)

6969 Rabindranath Lo, Debashree Manna, Pavel Hobza, Cyclo[n]carbons Form Strong N → C Dative/Covalent Bonds with Piperidine, J. Phys. Chem. A (2021)

6970 Mei Zhang, Hongli Wu, Jinjin Yang, Genping Huang, A Computational Mechanistic Analysis of Iridium-Catalyzed C(sp3)–H Borylation Reveals a One-Stone–Two-Birds Strategy to Enhance Catalytic Activity, ACS Catal., 11, 4833 (2021)

6971 Mojtaba Ghaffari, Hamid Reza Masoodi, Sotoodeh Bagheri , Theoretical insight into the hybridization effect of donor and acceptor atoms on the cooperativity of C–H···N hydrogen bonds, J. Mol. Model., 27, 119 (2021)

6972 Vineet Kumar Singh, Anshu Shrivastava, Ashutosh Gupta, Complexation of Mono-anionic Bidentate Ligand Dithiocarbamate with σ-Aromatic M3+ Clusters: A DFT Study, J. Chem. Sci., 133, 33 (2021)

6973 Xianglong He, Yanjing Gao, Jun Nie, Fang Sun, Methyl Benzoylformate Derivative Norrish Type I Photoinitiators for Deep-Layer Photocuring under Near-UV or Visible LED, Macromolecules (2021)

6974 José L. Trenzado, Ylenia Rodríguez, Alberto Gutiérrez, et al., Experimental and Molecular Modeling Study on the Binary Mixtures of [EMIM][BF4] and [EMIM][TFSI] Ionic Liquids, J. Mol. Liq. (2021)

6975 Sitong Chen, Wenquan Zhang, Yi Wang, Qinghua Zhang, [1,2,4]Triazolo[4,3-b]pyridazine as a building block towards low-sensitivity high-energy materials, Chem. Eng. J. (2021)

6976 Mahmood Reza Dehghan, Sara Ahmadi, Zahrabatoul Mosapour Kotena, Adsorption behaviors of carbon monoxide (CO) over aromatic magnesium nanoclusters: a DFT study, Struct. Chem. (2021)

6977 Sara Heidarian, Fatemeh Azarakhshi, Maryam Anafcheh, Prediction of procarbazine adsorption on the hydroxyethyl cellulose: A density functional theory study, Comput. Theor. Chem. (2021)

6978 Hongbin Zhan, Yi Wang, Zixian Li, et al., Investigating the Influence of Electronic Effects of Functional Groups on the Fluorescence Mechanism of Probes in Water Samples, J. Phys. Chem. A (2021)

6979 Xialei Lv, Xiaosong Cao, Han Wu, et al., Realize efficient organic afterglow from simple halogenated acridan derivatives, Chem. Eng. J. (2021) (Multiwfn was not properly cited!)

6980 Donatella Loru, Amanda L Steber, Pablo Pinacho, et al., How does the composition of a PAH influence its microsolvation? A rotational spectroscopy study of the phenanthrene-water and phenanthridine-water clusters, Phys. Chem. Chem. Phys. (2021)

6981 Can Leng, Sheng You, Yubing Si, et al., Unraveling the Mechanism of Near-Infrared Thermally Activated Delayed Fluorescence of TPA-Based Molecules: Effect of Hydrogen Bond Steric Hindrance, J. Phys. Chem. A (2021)

6982 Rubab Sikandar, Afifa Farhat, Rasheed Ahmad Khera, et al., Tuning the optoelectronic properties of oligothienyl silane derivatives and their photovoltaic properties, J. Mol. Graph. Model. (2021)

6983 M. Latha Beatrice, S. Mary Delphine, M. Amalanathan, et al., Molecular Structure, Spectroscopic, Fukui function, RDG, Anti-microbial and Molecular Docking analysis of higher concentration Star Anise content compound Methyl 4-methoxybenzoate-DFT Study, J. Mol. Struct. (2021) (Multiwfn was not properly cited!)

6984 S. Sarala, S.K. Geetha, S. Muthude, Fazilath Basha Asif, Vibrational Spectra and Wavefunction investigation for Antidepressant drug of Amoxapine based on Quantum Computational studies, Chem. Data Collect. (2021) (Multiwfn was not properly cited!)

6985 Yanbo Li, Weiye Chen, Long Zhu, et al., Intramolecular CH3-Migration-Controlled Cation Reactions in the VUV Photochemistry of 2-Methyl-3-Buten-2-ol Investigated by Synchrotron Photoionization Mass Spectrometry and Theoretical Calculations, Phys. Chem. Chem. Phys. (2021)

6986 Ce Hao, Yuehui Li, Yantao Shi, et al., Insight into the existing form of glycolaldehyde in methanol solution: an experimental and theoretical investigation, New J. Chem. (2021)

6987 Chenggang Li, Yingqi Cui, Jiaxiu Li, et al., Probing the structural, electronic and spectral properties of a NbB20− cluster, Mol. Phys. (2021)

6988 Sérgio E. Galembeck, Renato P. Orenha, Rafael M. Madeira, et al., Through-Bond and Through-Space Interactions in [2,2]Cyclophanes, J. Braz. Chem. Soc. (2021)

6989 Xianlu Cui, Qianqian Li, Lei Yao, et al., Mechanistic Study of the N-Quaternized Pyridoxal-Catalyzed Biomimetic Asymmetric Mannich Reaction: Insights into the Origins of Enantioselectivity and Diastereoselectivity, J. Org. Chem. (2021)

6990 Yongguang Luo, Lingling Wang, Doyoung Kim, et al., A Conjugated Plier-linked Nano-spacing Graphite Network for Sodium-ion Battery, Energ. Stor. Mater. (2021)

6991 Xiao-Cheng Xu, Xiao-Kun Zhao, Han-Shi Hu, Ligands Enhanced Ac≡Ac Triple Bond, Phys. Chem. Chem. Phys. (2021)

6992 D. Jayareshmi, H. Marshan Robert, D. Aruldhas, Elucidation of the structure, spectroscopic techniques and quantum chemical investigations on nonlinear optical material 2-hydroxy-5-methylbenzaldehyde, J. Mol. Struct. (2021)

6993 Alan Leone de Araujo Oliveira, Luiz Guilherme Machado de Macedo, Yuri Alves de Oliveira Só, et al., Nature and role of the weak intermolecular bond in enantiomeric conformations of H2O2-Noble gas adducts: a chiral prototypical model, New J. Chem. (2021)

6994 Youngho Jin, Dongwon Ka, Seongon Jang, et al., Fabrication of Graphene Based Durable Intelligent Personal Protective Clothing for Conventional and Non-Conventional Chemical Threats, Nanomater., 11, 940 (2021) (Multiwfn was not properly cited!)

6995 Xiaoqing Zhu, Wenbin Fan, Wei Ren, Yongle Li, Mechanisms of Molecular Ferroelectrics Made Simple, Arxiv (2021)

6996 Ashwini Dolle, Marimuthu Vijayasarathy, Shamasoddin Shekh, et al., The Redox-Active Conopeptide Derived from the Venom Duct Transcriptome of Conus lividus Assists in the Oxidative Folding of Conotoxin, Biochemistry (2021)

6997 Anna Grabarz, Mariusz Michalczyk, Wiktor Zierkiewicz, Steve Scheiner, Anion–Anion Interactions in Aerogen-Bonded Complexes. Influence of Solvent Environment, Molecules, 26, 2116 (2021)

6998 Kubas, How the Donor-Acceptor Spin States Affect the Electronic Couplings in Molecular Charge-Transfer Processes? J. Chem. Theory Comput. (2021)

6999 Xiu-Jun Zheng, Raza Ullah Shah Bacha, Dong-Mei Su, Qing-Jiang Pan, Relativistic DFT Probe for Reaction Energies and Electronic/Bonding Properties of Polypyrrolic Hetero-Bimetallic Actinide Complexes: Effects of Uranyl endo-Oxo Functionalization, Inorg. Chem. (2021)

7000 Ke-Feng Yan, Hao Chen, Zhao-Yang Chen, et al., Effect of H2O Molecules on the CO2 Replacement in CH4 Hydrate Behavior by Molecular Simulation, Energy Fuels (2021)

7001 Qi-Fang He, Zhen-Long Wu, Xiao-Jun Huang, et al., Cajanusoids A–D, Unusual Atropisomeric Stilbene Dimers with PTP1B Inhibitory Activities from the Leaves of Cajanus cajan, J. Org. Chem. (2021)

7002 Zhiyi Wu, Simon Newstead, Philip C. Biggin, The KDEL trafficking receptor exploits pH to tune the strength of an unusual short hydrogen bond, Sci. Rep. (2020)

7003 Yifan Feng, Haiyan Zhu, Qiyan Zhang, et al., Theoretical study on the two novel planar-type all-nitrogen N44− anions: Structures, stability, reaction rate and their stable mechanisms via protonation, Chem. Phys. Lett., 711, 138519 (2021)

7004 Sipei Zhao, Li Pei, Jing He, et al., Curing mechanism, thermal and ablative properties of hexa-(4-amino-phenoxy) cyclotriphosphazene/benzoxazine blends, Compos. Part B-Eng., 216, 108838 (2021)

7005 Shaokang Cai, Shurong Zhang, Guiqiao Wang, et al., Degradation of a fluorescent tracer-PTSA in circulating cooling water: Kinetics, pathways, and degradation efficiency of a polycyclic aromatic hydrocarbon derivative, J. Water Process Eng., 41, 102036 (2021)

7006 S. Bouhara, D. Hammoutène, Comparative Study of Glyphosate Adsorption on Armchair CNT(5.5) and BNNT(5.5): A DFT Study, Phys. Chem. Res., 9, 373 (2021)

7007 Jipan Yu, Kang Liu, Qunyan Wu, et al., Facile Access to Uranium and Thorium Phosphaethynolate Complexes Supported by Tren: Experimental and Theoretical Study, Chin. J. Chem. (2021)

7008 Koffi Sénam Etsè, Guillermo Zaragoza, Kodjo Djidjolé Etse, Easy preparation of novel 3,3-dimethyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide: Molecular structure, Hirshfeld surface, NCI analyses and molecular docking on AMPA receptors, J. Mol. Struct. (2021)

7009 Yifei Shen, Xiaohui Shen, Mei Yang, et al., Achieving Desirable Initial Coulombic Efficiencies and Full Capacity Utilization of Li‐Ion Batteries by Chemical Prelithiation of Graphite Anode, Adv. Funct. Mater. (2021)

7010 Marouane El Alouani, Saliha Alehyen, Hamza El Hadki, et al., Synergetic influence between adsorption and photodegradation of Rhodamine B using synthesized fly ash based inorganic polymer, Surf. Interf. (2021)

7011 S. Sangeetha Margreat, S. Ramalingam, Helmi Mohammed Al-Maqtari, et al., Synthesis, spectroscopic, quantum computation, electronic, AIM, Wavefunction (ELF, LOL) and Molecular Docking investigation on (E)-1-(2,5-dichlorothiophen-3-yl)-3-(thiophen-2-yl)-2-propen-1-one, Chem. Data Collect., 33, 100701 (2021)

7012 E. M. Khamitov, E. V. Kuz’mina, E. V. Karaseva, V. S. Kolosnitsyn, Evaluation of Electrochemical Stability of Substituted Sulfolanes Based on Bond Orders, Russ. J. Phys. Chem. A, 95, 730 (2021)

7013 Abhishek Mishra, Ravi Kumar, Prem Lama, Ramesh K.Metre, Octanuclear Organotin Copper Sulfide Cage [(RSnCu)4(μ3-S)8]∙2CHCl3 (R = 2-phenylazophenyl) Assembled using Intramolecular Coordination Approach: Synthesis, Structure and DFT-NBO-AIM Analysis, J. Mol. Struct. (2021)

7014 Yanhong Zhang, Bin Zhu, Wei-Jie Ji, et al., Insight into the Formation of Cocrystals of Flavonoids and 4,4′-Vinylenedipyridine: Heteromolecular Hydrogen Bonds, Molar Ratio, and Structural Analysis, Cryst. Growth Des. (2021)

7015 Sara Dindar, Ali Nemati Kharat, Barzin Safarkoopayeh, Alireza Abbasi, Ruthenium (II) β-diketimine as hydroamination catalyst, crystal structure and DFT computations, Transit. Metal Chem. (2021)

7016 Wei Hu, Hongwei Yang, Jieyi Chen, et al., Nonmetallic Pentazole Salts Based on Furazan or 4-Nitropyrazole for Enhancing Density and Stability, Cryst. Growth Des. (2021)

7017 Nathan Yee, Afshin Dadvand, Ehsan Hamzehpoor, et al., Hydrogen Bonding Versus π-Stacking in Charge-Transfer Co-crystals, Cryst. Growth Des. (2021)

7018 Chao Wang, Hui Juan Koh, Zhaochao Xu, Xiaogang Liu, Theoretical studies on triplet formations in nitrobenzoxadiazole (NBD) derivatives: The impact of donor group and heteroatom substitution, Results in Chem., 3, 100116 (2021)

7019 Yu Zhang, Xiao-Qin Lu, Miao Yan, Si-Dian Li, Perfect Spherical Tetrahedral Metallo-Borospherene Ta4B18 as a Superatom Following the 18-Electron Rule, ACS Omega (2021)

7020 Xu Lian, Zhirui Ma, Zhonghan Zhang, et al., Fluorination-Guided Li-Anchoring Behaviors on Phthalocyanines, J. Phys. Chem. C (2021)

7021 Shouxin Zhang, Chuan Zhou, Bo Yang, et al., Rhodamine phenol-based fluorescent probe for the visual detection of GB and its simulant DCP, New J. Chem. (2021)

7022 Sayan Maity, Pooja Sarngadharan, Vangelis Daskalakis, Ulrich Kleinekathöfer, Time-Dependent Atomistic Simulations of the CP29 Light-Harvesting Complex, Arxiv (2021)

7023 Louise M. Cañada, Johanna Kölling, Zhili Wen, et al., Cyano-Isocyanide Iridium(III) Complexes with Pure Blue Phosphorescence, Inorg. Chem. (2021)

7024 Chunming Yang, Jie Chen, Runwen Wang, et al., Density Prediction Models for Energetic Compounds Merely Using Molecular Topology, J. Chem. Inf. Model. (2021) (Multiwfn was not properly cited!)

7025 Chao Ding, Kun Fu, Minhui Wu, Photocatalytic performance and mechanism of AgI/Ag/ZnO composites as catalysts for the visible-light-driven degradation of naproxen, J. Photochem. Photobiol. A, 414, 113283 (2021)

7026 Diego Cortes-Arriagada, Daniela E. Ortega, Phosphorene–Fullerene Nanostructures: A First-Principles Study, ChemRxiv (2021)

7027 Xueli Jia, Yufang Liu, A theoretical investigation on ESIPT process of a red-emitting ratiometric fluorescent probe and its fluorescent detection mechanism for cyanide anion, J. Ind. Eng. Chem. (2021)

7028 Samaneh Pasban, Heidar Raissi, Nanotechnology-based approaches for targeting and delivery of drugs via Hexakis (m-PE) macrocycles, Sci. Rep., 11, 8256 (2021)

7029 Min Zhang, Xinghua Wang, Tingting Yang, et al., Theoretical Model for N-Heterocyclic Carbene Catalyzed Decarboxylation Reactions, Org. Chem. Front. (2021)

7030 R. V. Rumyantsev, G. K. Fukin, E. V. Baranov, A. V. Cherkasov, E. A. Kozlova, Application of the Molecular Invariom Model for the Study of Interactions Involving Fluorine Atoms in the {YbII2
(μ2-OCH(CF3)2)3(μ3-OCH(CF3)2)2YbIII(OCH(CF3)2)2(THF)(Et2O)} Complex, Russ. J. Coord. Chem. (2021)

7031 Huiting Zhou, Fuxiang He, Yuanyuan Chong, et al., Bridged Azobenzene Enables Dynamic Control of Through-Space Charge Transfer for Photochemical Conversion, J. Phys. Chem. Lett., 12, 3868 (2021)

7032 Yan Jin, Rizalina Tama Saragi, Marcos Juanes, et al., Interaction Topologies of the S···O Chalcogen Bond: The Conformational Equilibrium of the Cyclohexanol···SO2 Cluster, Phys. Chem. Chem. Phys. (2021)

7033 Yang Zheng, Sven Herbers, Qian Gou, et al., Chlorine “Equatorial Belt” Activation of CF3Cl by CO2: The C···Cl Tetrel Bond Dominance in CF3Cl–CO2, J. Phys. Chem. Lett., 12, 3907 (2021)

7034 Xinxin Pi, Zhibin Qu, Fei Sun, et al., Catalytic activation preparation of nitrogen-doped hierarchical porous bio-char for efficient adsorption of dichloromethane and toluene, J. Anal. Appl. Pyrol., 156, 105150 (2021) (Multiwfn was not properly cited!)


7036 Lili Han, Mengmeng Huang, Yabo Li, et al., An Electrolyte- and Catalyst-Free Electrooxidative Sulfonylation of Imidazo[1,2-a]pyridines, Org. Chem. Front. (2021)

7037 Ying Lin, Jiefang Sun, Mei Tang, et al., Synergistic Recognition-Triggered Charge Transfer Enables Rapid Visual Colorimetric Detection of Fentanyl, Anal. Chem. (2021)

7038 M. A. Salaev, Computational insights into promoting effects of alkali metals, Re, and Cl for silver catalysts of ethylene epoxidation, Mol. Catal., 507, 111574 (2021)

7039 Maidina Aireti, Yi Jiang, Haibin Cao, et al., The cage‐like structure enhanced magnetic moment in ScKn (n = 2–12) clusters: A first‐principles jointed particle swarm optimization investigation, Int. J. Quantum Chem. (2021)

7040 VINEET KUMAR SINGH, ANSHU SHRIVASTAVA, ASHUTOSH GUPTA, Complexation of Mono-anionic Bidentate Ligand Dithiocarbamate with sigma-Aromatic M3+Clusters: A DFT Study, J. Chem. Sci., 133, 33 (2021)

7041 Hao Chen, Le Liu, Min Zhao, et al., Interfacial Carrier-Transfer Channel Optimization Based on Hydrogen Bonds for High-Performance Organic Solar Cells, ACS Appl. Energy Mater. (2021)

7042 Hao Li, Cong Wang, Meihua Shou, et al., Introducing a Surface-Enhanced-Raman-Scattering Enhancer for Experimental Estimation of the Debye Screening Length in Organic Field-Effect Transistors, ACS Appl. Electron. Mater. (2021)

7043 Atazaz Ahsin, Khurshid Ayub, Oxacarbon superalkali C3X3Y3 (X = O, S and Y = Li, Na, K ) clusters as excess electron compounds for remarkable static and dynamic NLO response, J. Mol. Graph. Model. (2021)

7044 Cheng Zhang, Xihao Pan, Siyao Cheng, et al., Tetraphenylethylene-Vitamin E Conjugates as Sensitive Aggregation-Induced Emission Probes for Selective Detection of Explosive FOX-7, Anal. Chim. Acta (2021)

7045 Wangjun Guo, Hongli Liu, Jianqun Liu, et al., The influence of fluorinated position on the performance of isoindigo-based polymer solar cells, Synthetic. Met., 277, 116768 (2021)

7046 Farhad Fereydooni Naghani, Saeedreza Emamian, Karim Zare, Exploring influence of fluorine substitution on the strength and nature of halogen bond between iodobenzene and hydrogen cyanide, J. Phys. Org. Chem. (2021)

7047 Mei Ni, Xiuning Liang, Hua Fang, A time‐dependent density function theory study on the substituent effect on excited‐state intramolecular proton transfer of 4′‐methoxy‐3‐hydroxyl flavone, J. Phys. Org. Chem. (2021)

7048 Akbar Hassanpour, Parvaneh Delir Kheirollahi Nezhad, Akram Hosseinian, et al., Characterization of IR spectroscopy, APT charge, ESP maps, and AIM analysis of C20 and its C20‐nAln heterofullerene analogous (n = 1–5) using DFT, J. Phys. Org. Chem. (2021)

7049 Jiuxing Wang, Congcong Zhao, Long Zhou, et al., An Effective Strategy to Design a Large Bandgap Conjugated Polymer by Tuning the Molecular Backbone Curvature, Macromol. Rapid Commun. (2021)

7050 Vinnarasi Saravanan, Akilan Rajamani, Shankar Ramasamy, et al., Epigenetically modified nucleobases (5hmc, 5fc, and 5caC) interaction with boron and nitrogen doped porous graphene (B/N-pGr) as promising materials for biosensing application: A density functional theory calculations, Environ. Res., 197, 111133 (2021)

7051 Jiayong Dai, Jiaxin Chen, Jibin Song, et al., Photodynamic therapy: When van der Waals heterojunction meets tumor, Chem. Eng. J., 421, 129773 (2021)

7052 Tyler James Pearson, Utilizing Spin-Orbit Coupling to Manipulate the Properties of Inorganic Compounds, PhD dissertation of Northwestern University (2021)

7053 Zhi-You Wei, Li-Jiang Yang, Shi-Yan Gong, et al., Comparison of the Microsolvation of CaX2 (X = F, Cl, Br, I) in Water: Size-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations, J. Phys. Chem. A (2021)

7054 Yu Zhang, Min Xie, Fufei Sun, et al., Proton Transfer in Nitromethane–Ammonia Clusters under VUV Single-Photon Ionization Explored by Infrared Spectroscopy and Theoretical Calculations, J. Phys. Chem. A (2021)

7055 Jiasheng Zhou, Haipeng Li, Ziqiang Yang, et al., Second hyperpolarizability of hexagonal graphene quantum dots: Effects of size and structural defects, Carbon Trends (2021)

7056 Xiaoyu Ji, Hongfei Gao, Shuai Zhang, et al., Fine-diameter Si–B–C–N ceramic fibers enabled by polyborosilazanes with N–methyl pendant group, J. Eur. Ceram. Soc. (2021)

7057 Yuhao Zhang, Mengqi Liu, Mengmeng Liu, et al., Fundamental research on the influence of mercaptan and thioether structure on the solvent extraction of fluid catalytic cracking naphtha, Sep. Purif. Technol. (2021) (Multiwfn was not properly cited!)

7058 Kunlu Liu, Min Wang, Yubo Zhou, et al., Exploration of the cofactor specificity of wild-type phosphite dehydrogenase and its mutant using molecular dynamics simulations, RSC Adv., 11, 14527 (2021)

7059 Claire E. Dickerson, Han Guo, Guo-Zhu Zhu, et al., Optical Cycling Functionalization of Arenes, J. Phys. Chem. Lett., 12, 3989 (2021)

7060 Benben Huang, Mengzhou Yang, Xin Lei, et al., A comparative study on the reactivity of cationic niobium clusters with nitrogen and oxygen, Chin. Chem. Lett. (2021)

7061 Jing Deng, Cheng Ye, Anhong Cai, et al., S-doping α-Fe2O3 induced efficient electron-hole separation for enhanced persulfate activation toward carbamazepine oxidation: Experimental and DFT study, Chem. Eng. J. (2021) (Multiwfn was not properly cited!)

7062 Chengmin Gui, Ruisong Zhu, Guoxuan Li, et al., Natural Gas Dehydration with Ionic-Liquid-Based Mixed Solvents, ACS Sustainable Chem. Eng. (2021)

7063 Olabisi Suleiman, Dipak Panthi, Olajumoke Adeyiga, Samuel O. Odoh, Methane C–H Activation by [Cu2O]2+ and [Cu3O3]2+ in Copper-Exchanged Zeolites: Computational Analysis of Redox Chemistry and X-ray Absorption Spectroscopy, Inorg. Chem. (2021)

7064 Yu.V.Serenko, N.V.Yudin, R.T.Gritcenko, et al., Competitive processes of Tributyl phosphate degradation IN HNO3-SATURATED solution in isopar-m during radiolysis and aging, Rad. Phys. Chem. (2021)

7065 Hao-jie Li, Jian-chao Liu, Li Yang, et al., Theoretical predict structure and property of the novel CL-20/2,4-DNI cocrystal by systematic search approach, Def. Technol. (2021)

7066 Gernot Frenking, Israel Fernández, Nicole Holzmann, et al., Metal–CO Bonding in Mononuclear Transition Metal Carbonyl Complexes, JACS Au (2021)

7067 Kai Chen, Qian Wang, Yaojia Fu, et al., Weak interaction-alleviated toxicity of aromatic compounds in EPS matrices: quantifying the noncovalent bonding-to-EPS ecoservice chain, J. Harzard. Mater. (2021)

7068 Wufeng Jiang, Fan Wu, Ge Gao, et al., Absorption performance and reaction mechanism study on a novel anhydrous phase change absorbent for CO2 capture, Chem. Eng. J., 420, 129897 (2021)

7069 Aleksei A. Titov, Alexander F.Smol'yakov, Oleg A.Filippov, Heterobimetallic Silver(I) and Copper(I) pyrazolates supported with 1,1′-bis(diphenylphosphino)ferrocene, J. Organomet. Chem., 942, 121813 (2021)

7070 Yu Shi, Hongli Wu, Genping Huang, Rhodium(I)/Bisoxazolinephosphine-Catalyzed Regio- and Enantioselective Amination of Allylic Carbonates: A Computational Study, Org. Chem. Front. (2021)

7071 Toshiro Takao, Hidenori Suzuki, Ryuichi Shimogawa, Syntheses and Properties of Triruthenium Polyhydrido Complexes Composed of 1,2,4-tri-tert-butylcyclopentadienyl and p-Cymene Ruthenium Units, Organometallics (2021)

7072 Mengyu Hu, Andrei A. Sukhanov, Xue Zhang, et al., Spiro Rhodamine-Perylene Compact Electron Donor–Acceptor Dyads: Conformation Restriction, Charge Separation, and Spin–Orbit Charge Transfer Intersystem Crossing, J. Phys. Chem. B (2021)

7073 Hongling Zhang, Mingzhu Xia, Fengyun Wang, et al., Adsorption properties and mechanism of montmorillonite modified by two Gemini surfactants with different chain lengths for three benzotriazole emerging contaminants: Experimental and theoretical study, Appl. Clay Sci., 207, 106086 (2021)

7074 Yuchen Zhang, Xue Zhang, Shengming Ma, Stretchable chiral pockets for palladium-catalyzed highly chemo- and enantioselective allenylation, Nat. Commun., 12, 2416 (2021)

7075 Sudhir M.Hiremath, Vibrational, electronic and reactivity insight on (5-chloro-benzofuran-3-yl)-acetic acid hydrazide: A Spectroscopic and DFT approach., J. Mol. Struct. (2021)

7076 Qiang Zhao, σ-Hole and σ-lump interactions between gold clusters Aun (n = 2–8) and benzene, J. Mol. Model. (2021)

7077 Euijae Lee, Yeongyu Hwang, Yeong Bum Kim, et al., Enantioselective Access to Spirolactams via Nitrenoid Transfer Enabled by Enhanced Noncovalent Interactions, J. Am. Chem. Soc. (2021)

7078 Amr Mohamed, Asmaa M. Fahim, Samah Abd Elhamead Ibrahim, Medhat A. Ibrahim, Studies on hydrogen bonding of adrenaline/acetone and adrenaline/methanol complexes: computational and experimental approach, Struct. Chem. (2021)

7079 Nishant Tayade, Sagar M. Mane, Manish P. Tirpude, Jae Cheol Shin, Perspective of Zn3O3 ring cluster via density functional theory, Mater. Today Commun., 27, 102343 (2021)

7080 Wenyu Zhang, Shuguang Xu, Yuan Xiao, et al., The insights into the catalytic performance of rare earth metal ions on lactic acid formation from biomass via microwave heating, Chem. Eng. J. (2021)

7081 Mengshi Wang, Yuanheng Wang, Renjian Hu, et al., Intrinsic hydroquinone-functionalized aggregation-induced emission core shows redox and pH sensitivity, Commun. Chem., 4, 55 (2021)

7082 Renato Pereira Orenha, Vanessa Borges da Silva, Giovanni Finoto Caramori, et al., Design of Anion–π Interactions and Hydrogen Bonds to Recognition of the Chloride, Bromide and Nitrate Anions, Phys. Chem. Chem. Phys. (2021)

7083 Tahereh Nematiaram, Daniele Padula, Alessandro Troisi, Bright Frenkel Excitons in Molecular Crystals: A Survey, Chem. Mater. (2021)

7084 Na Liu, Jiaxing Liu, Qingzhong Li, Steve Scheiner, Noncovalent bond between tetrel π-hole and hydride, Phys. Chem. Chem. Phys. (2021)

7085 Xuebing Tao, Rong Yang, Yang Xiao, et al., Complexation and Enantioselectivity of Novel Bridge-like Uranyl- 2-((1Z,9Z)-9-(2-Hydroxyphenyl)-3,5,6,8-tetrahydrobenzo[h][1,4,7,10] dioxadiazacyclododecin-2-yl)-5-methoxyphenol with Chiral Organophosphorus Pesticide Enantiomers of R/S-Malathions, Environ. Technol. (2021) (Multiwfn was not properly cited!)

7086 Maksim Kulichenko, Andrey N. Utenyshev, Konstantin V. Bozhenko, Designing Molecular Electrides from Defective Unit Cells of Cubic Alkaline Earth Oxides, J. Phys. Chem. C (2021)

7087 Prasenjit Das, Pratim Kumar Chattaraj, Electride characteristics of M2(η5-E5)2 (M = Be, Mg; E = Sb5-), Struct. Chem. (2021)

7088 Alexander B. Rozhenko, Andrey A. Kyrylchuk, Yuliia O. Lapinska, et al., Z,E-Isomerism in a Series of Substituted Iminophosphonates: Quantum Chemical Research, Organics (2021)

7089 K. H. Girish, P. V. Sainnath, Pavankumar B. Rasoor, Structure–property study of pristine and dehydrofluorinated poly(vinylidene fluoride) using density functional theory, Monatshefte für Chemie - Chemical Monthly (2021)

7090 Bin Wang, Dongbo Zhao, Tian Lu, et al.,Quantifications and Applications of Relative Fisher Information in Density Functional Theory, J. Phys. Chem. A (2021)

7091 Samira Peymani, Mohammad Izadyar, Foroogh Arkan, et al., The effect of the central metal ion on photovoltaic properties of bacteriochlorin derivatives, Mater. Today Commun., 27, 102367 (2021)

7092 Filip Pawłowski, Joseph Vincent Ortiz, Ionization Energies and Dyson Orbitals of the Iso-electronic SO2, O3, and S3 Molecules from Electron Propagator Calculations, J. Phys. Chem. A (2021)

7093 Chenli Wei, Sifan Wang, Jingwen Deng, Study on the synthesis and theoretical calculation of a chlorine‐substituted thiosemicarbazone derivative, J. Phys. Org. Chem. (2021) (Multiwfn was not properly cited!)

7094 Masoome Sheikhi, Fatemeh Azarakhshi, Elnaz Sarabadani Tafreshi, Theoretical Study of the Resveratrol Adsorption on B12N12 and Mg‐Decoration B12N12 Fullerenes, Bull. Korean Chem. Soc. (2021)

7095 Xun Han, Min Liu, Hui Huang, Bisheng Tan, Electrostatic Balance Parameter Mediated Energy Functions‐Toward the Stability and Performance of Explosives, Propell. Explos. Pyrot. (2021)

7096 Lijun Geng, Baoqi Yin, Hanyu Zhang, et al., Spin accommodation and reactivity of nickel clusters with oxygen: Aromatic and magnetic metalloxocube Ni13O8±, Nano Res. (2021)

7097 Yiwei Zhang, Maggie Ng, Michael Ho-Yeung Chan, et al., Synthesis and characterization of photochromic triethylene glycol-containing spiropyrans and their assembly in solution, Org. Chem. Front. (2021)

7098 Lin Yang, Bingbing Zhang, Zhuo Li, et al., Novel axial substituted subphthalocyanine sensitized titanium dioxide H12SubPcB‐OPh2OH/TiO2 photocatalyst: Synthesis, density functional theory calculation, and photocatalytic properties, Appl. Organomet. Chem. (2021)

7099 Yanrong Jiang, Qinqin Yuan, Wenjin Cao, et al., Gaseous Cyclodextrin-closo-Dodecaborate Complexes ΧCD·[B12X12]2- (Χ = α, β, γ; X = F, Cl, Br, I): Electronic Structures and Intramolecular Interactions, Phys. Chem. Chem. Phys. (2021)

7100 Ling Liu, Fangqun Yu, Kaipeng Tu, et al., Influence of atmospheric conditions on the role of trifluoroacetic acid in atmospheric sulfuric acid–dimethylamine nucleation, Atmos. Chem. Phys., 21, 6221 (2021)

7101 Mazhar Abbas, Usman Ali, Muhammad Faizan, Muhammad Bilal Ahmed Siddique, Spirofluorene based small molecules as an alternative to traditional non-fullerene acceptors for organic solar cells, Opt. Quantum Elect., 53, 246 (2021)

7102 Xiao Luo, Wei Shi, Yunfan Yang, et al., Systematic theoretical investigation of two novel molecules BtyC-1 and BtyC-2 based on ESIPT mechanism, Spectrochim. Acta A (2021) (Multiwfn was not properly cited!)

7103 Xiuning Liang, Hua Fang, Theoretical insights into the directionality of ESIPT behavior of BTHMB molecule with two proton acceptors in solution, Chem. Phys. Lett. (2021)

7104 Guojing Pei, Wan Xu, Juan Li, Iron- and zinc-mediated reductive coupling of styrenes and alkyl bromides: mechanistic investigation using DFT calculations, Org. Chem. Front. (2021)

7105 Wei Zhang, Wenqi Xu, Guoxian Zhang, et al., Direct Tracking Excited-State Intramolecular Charge Redistribution of Acceptor–Donor–Acceptor Molecule by Means of Femtosecond Stimulated Raman Spectroscopy, J. Phys. Chem. B (2021)

7106 Huizhen Ge, Longfei Mao, Jie Zhao, et al., Discovery of novel IDO1 inhibitors via structure-based virtual screening and biological assays, J. Comput. Aid. Mol. Des. (2021)

7107 Chao Yang, Yiang Fan, Pu Li, et al., Freestanding 3-dimensional macro-porous SnO2 electrodes for efficient electrochemical degradation of antibiotics in wastewater, Chem. Eng. J. (2021)

7108 Yan Wang, Yaqi Chen, He Bian, et al., Highly selective and sensitive chiral recognition to deoxynucleosides by calixarene oligomers modified silver nanoparticles, Sens. Actuat. B, 341, 130044 (2021)

7109 Jianxin Guan, Chengzhen Shen, Jie Peng, Junrong Zheng, What Leads to Aggregation-Induced Emission? J. Phys. Chem. Lett., 12, 4218 (2021) (Multiwfn was not properly cited!)

7110 Tuanan C. Lourenço, Luis Gustavo Dias, Juarez L. F. Da Silva, Theoretical Investigation of the Na+ Transport Mechanism and the Performance of Ionic Liquid-Based Electrolytes in Sodium-Ion Batteries, ACS Appl. Energy Mater. (2021)

7111 Iqra Munir, Mehvish Perveen, Sidra Nazir, et al., Therapeutic Potential of Graphyne as A New Drug-Delivery System for Daunorubicin to Treat Cancer: A DFT Study, J. Mol. Liq. (2021)

7112 Kerry Wrighton-Araneda, Diego Cortés-Arriagada, Removal of water-soluble arsenicals with phosphorene oxide nanoadsorbents: A first-principles study, ChemRxiv (2021)

7113 Lin Xiong, Li-Ming Wu, Ling Chen, A General Principle: π-Conjugated Confinement Maximizes Band Gap of DUV NLO Materials, Arxiv (2021)

7114 Ji Zheng, Jia-Nan Wang, Ting Wang, et al., Phosphorescent Metal Rotaxane-like Bimetallic Ag/Au Clusters, J. Phys. Chem. C (2021)

7115 Guangshuai Gong, Haozhong Wu, Tian Zhang, et al., Aggregation-Enhanced Emission in Tetraphenylpyrazine-Based Luminogens: Theoretical Modulation and Experimental Validation, Mater. Chem. Front. (2021)

7116 Zenteno Gora Hans Floro, Estudio DFT de algunas propiedades estructurales y espectrales de la o-metoxibenzaldehído tiosemicarbazona, Bachelor thesis of UNIVERSIDAD NACIONAL FEDERICO VILLARREAL (2021)

7117 KOUIZI Rachida, Etude théorique des réactions de cycloaddition [3+2] d’intérêt biologique, Master thesis of MINISTERE DE L’ENSEIGNEMENT SUPERIEUR ET DE LA RECHERCHE SCIENTIFIQUE (2021) (Multiwfn was not properly cited!)

7118 Haoran Sun, Jiajia Wang, Bo Zhen, et al., Polycyclic polyprenylated acylphloroglucinol derivatives from Hypericum pseudohenryi, Phytochem., 187, 112761 (2021)

7119 Danning Li, Yongli Wang, Shuyi Zong, et al., Unveiling the self-association and desolvation incrystal nucleation, IUCrJ (2021)

7120 Zhengyang Gao, Shengyi Chen, Yang Bai, et al., A new perspective for evaluating photoelectric performance of organic-inorganic hybrid perovskites based on DFT calculations of excited states, Phys. Chem. Chem. Phys. (2021)

7121 Zhenyu Liao, Guanlin Song, Zhenlei Yang, Haisheng Ren, Adsorption and desorption behaviors of hydroxyurea drug on delivery systems of B12N12 fullerene and its Al-, Si- and P-dopings from theoretical perspective, Mol. Phys. (2021)

7122 Zhimin Wu, Feiyan Li, Yong Zhou, et al., Structure-property relationship for triarylboron-based thermally activated delayed fluorescence molecules: A theoretical perspective, Mater. Sci. Eng. B, 270, 115203 (2021)

7123 Yun Li, Binyi Qin, Jincun Zheng, et al., Intermolecular weak interaction of imidacloprid investigated by terahertz spectroscopy and theoretical calculation, Optik, 241, 167063 (2021)

7124 Yangliu Wu, Xunlei Ding, Wei Li, Joseph Israel Gurti, Oxygen Molecule Activation on Single-Atom Catalysts with Cu, Ag, and Au: A Cluster Model Study, J. Mater. Sci. Chem. Eng., 9, 46 (2021)

7125 Adilson Luís Pereira Silva, Augusto César Azevedo Silva, Caleb Nathan Navis, et al., Theoretical study of putrescine and X12Y12 (X=Al, B and Y=N, P) nanocage interactions, J. Nanopart. Res., 23, 108 (2021)

7126 Sadegh Kaviani, Siyamak Shahab, Masoome Sheikhi, et al., A DFT study of Se-decorated B12N12 nanocluster as a possible drug delivery system for ciclopirox, Comput. Theor. Chem., 1201, 113246 (2021)

7127 Yao Xiao, Wei Chen, Xianfeng Yi, et al., Confinement-Driven “Flexible” Acidity Properties of Porous Zeolite Catalysts with Varied Probe-Assisted Solid-State NMR Spectroscopy, J. Phys. Chem. C (2021)

7128 Jiamin Pan, Jie Ma, Lian Liu, A novel carbazole-based highly sensitive and selective turn-on fluorescent probe for mercury (II) ions in aqueous THF, J. Photochem. Photobiol. A, 416, 113322 (2021)

7129 Ashfaq Ur Rehman, Guodong Zheng, Bozitao Zhong, et al., Mechanism of Zinc Ejection by Disulfiram in Nonstructural Protein 5A, Phys. Chem. Chem. Phys. (2021)

7130 Dwaipayan Dutta Gupta, Imon Mandal, Chandrani Nayak, et al., Identification of a copper ion recognition peptide sequence in the subunit II of cytochrome c oxidase: a combined theoretical and experimental study, JBIC J. Biol. Inorg. Chem. (2021)

7131 Jingkai Liu, Lijun Cao, Jinyue Dai, et al., A deep insight into polybenzoxazole formation in the heterocycle-containing polybenzoxazine: An enlightening thought for smarter precursor design, Polymer (2021)

7132 Colton Dean Carlson, Exploring the Conformational Landscape of Amino Acids in Solid Parahydrogen Matrices through Ab Initio Calculations, Master thesis of University of Alberta (2021)

7133 Sichen Gu, Si‐Wei Zhang, Junwei Han, et al., Nitrate Additives Coordinated with Crown Ether Stabilize Lithium Metal Anodes in Carbonate Electrolyte, Adv. Funct. Mater. (2021)

7134 Abdelmalek Khorief Nacereddine, Lynda Merzoud, Christophe Morell, Henry Chermette, A computational investigation of the selectivity and mechanism of the Lewis acid catalyzed oxa‐Diels–Alder cycloaddition of substituted diene with benzaldehyde, J. Comput. Chem. (2021)

7135 Mohamed M. Ibrahim, Nagi M. El‐Shafai, Ibrahim M. El‐Mehasseb, et al., Tuning optical properties of triphenylamine‐pyrrole by alkyl‐substituted thiobarbituric acid for dye‐sensitized solar cell, Int. J. Energy Res. (2021)

7136 Liangliang Wang, Junjie Ding, Peichang Shi, et al., Ensemble machine learning to evaluate the in vivo acute oral toxicity and in vitro human acetylcholinesterase inhibitory activity of organophosphates, Arch. Toxicol. (2021)

7137 Ranran Hou, Wei Yuchi, Zongqing Bai, et al., Strength analysis of noncovalent interactions between lignite and direct liquefaction solvents: A joint study of DFT calculations and swelling ratio determination, Fuel, 299, 120920 (2021)

7138 M. Pelegrini, Sérgio E. Galembeck, Understanding the Fe-CO bond through the electronic structure of Fem+(CO)6-nLn, m = 2, 3, n = 0–3, L = Cl−, Br−, H2O or NH3, J. Mol. Model., 27, 148 (2021)

7139 Ruirui Liu, Yajie Meng, Min Zhu, et al., Study on novel PtNP-Sorafenib and its interaction with VEGFR2, J. Biochem. (2021)

7140 Jie Yang, Quan-Song Li, Ze-Sheng Li, Theoretical design of asymmetric A-D1A′D2-A type non-fullerene acceptors for organic solar cells, Phys. Chem. Chem. Phys. (2021)

7141 K. Venil, A. Lakshmi, V. Balachandran, Molecular Docking, Vibrational, Structural and Electronic Studies of 5-(4-Butoxybenzylidene)-2-[3-(4-Chlorophenyl)-5[4-(Propan-2-Yl)-4,5-Dihydro-1H-Pyrazol-1-Yl]-1,3-Thiazol-4(5H)-One, Annals of R.S.C.B., 25, 1587 (2021)

7142 Xue Chen, Jie Fang, Sijie Liao, et al., A smart chitosan nonwoven fabric coated with coumarin-based fluorophore for selective detection and efficient adsorption of mercury (II) in water, Sens. Actuat. B, 342, 130064 (2021)

7143 Xiaokun Zhang, Jingrui Cui, Hong Yan, Effects of photophysical properties of 1,4-cyclohexadiene derivatives on their [2 + 2] photocycloaddition reactivities: experimental and theoretical studies, J. Photochem. Photobiol. A (2021)

7144 Ying-Qin Zhao, Yan Cheng, Cui-E Hu, et al., Structural exploration and properties of (BN)6 cluster via ab initio in combination with particle swarm optimization method, Theor. Chem. Acc., 140, 51 (2021)

7145 Huimin Kang, Jinting Ye, Hongqiang Wang, et al., DFT study of effect of substituents on second-order NLO response of novel BODIPY dyes, Theor. Chem. Acc., 140, 47 (2021)

7146 Svetlana E. Korolenko, Konstantin P. Zhuravlev, Vera I. Tsaryuk, et al., Crystal structures, luminescence, and DFT study of mixed-ligand Zn(II) and Cd(II) complexes with phenyl-containing benzimidazole derivatives with linker C=N or N=N group, J. Lumin. (2021)

7147 Yu Chen, Yuan Zhang, Yang Shen, et al., A Computational Study on Second-Order Nonlinear Optical Properties Based on Bis-Cyclometalated Ir (Ⅲ) Complexes: Redox and Substituent Effects, New J. Chem. (2021)

7148 Jiwei Tang, Kai Ren, Yan Zhang, et al., Regulating Interfacial Coupling and Electron Transport for Efficient Electron-Transporting Materials, J. Phys. Chem. C (2021)

7149 Shasha Lv, Xiyu Li, Li Yang, et al., Computational Design of Photoswitchable Anion Receptors: Red-Shifted and Bistable Di-ortho-fluoro Di-ortho-chloro Azobenzene Derivatives, Chem. Phys. (2021)

7150 Cong-Min Huo, Liheng Chen, Hai-Yang Wang, et al., Density Functional Theory-guided Drug Loading Strategy for Sensitized Tumor-homing Thermotherapy, Chem. Eng. J. (2021)

7151 Hailong Wang, Qiuping Guan, Xueye Wang, Theoretical research of covalent and controllable molecular brake based on 9-triptycene, Theor. Chem. Acc. (2021)

7152 Tian Lu, Qinxue Chen, Interaction Region Indicator: A Simple Real Space Function Clearly Revealing Both Chemical Bonds and Weak Interactions, Chem. Methods, 1, 231 (2021)

7153 Anjali Maan, Vikas Dasharath Ghule, Srinivas Dharavath, Tetranitro-diazinodiazines as high energy materials: computational investigation of structural aspects of fused heterocyclic backbone and isomerism, Struct. Chem. (2021)

7154 Nandini Savoo, Frederick P. Malan, Lydia Rhyman, Ponnadurai Ramasami, Molecular insights of metal–metal interactions in transition metal complexes using computational methods, Pure Appl. Chem. (2021)

7155 Yongjie Cui, Peipei Zhu, Xueliang Shi, et al., Theoretical Study of Excited State Charge Transfer Characteristics based on A–D–A and A–DA′D–A Type Nonfullerene Acceptors, J. Phys. Chem. C (2021)

7156 Stanisław Wacławek, Do We Still Need a Laboratory to Study Advanced Oxidation Processes? A Review of the Modelling of Radical Reactions used for Water Treatment, Ecol. Chem. Eng. S., 28, 11 (2021)

7157 Reza Ghiasi, Rashin Emami, Maryam Vasfi Sofiyani, Interaction between carboplatin with B12P12 and Al12P12 nano-clusters: A computational investigation, Phosphorus Sulfur (2021)

7158 Afifa Farhat, Aqsa Yaqoob, Rasheed Ahmad Khera, et al., Designing and Theoretical Characterization of Benzodithiophene Dione Based Donor Molecules for Small Molecule Organic Solar Cells, Optik (2021) (Multiwfn was not properly cited!)

7159 Siyu Jin, Weiguo Sun, Bole Chen, et al., Insights into the Structures and Bonding of Medium-Sized Cerium-Doped Boron Clusters, J. Phys. Chem. A (2021)

7160 Yanwu Yang, Zhiyin Yang, Yuqing Yan, et al., Theoretical prediction on photoelectric and supramolecular properties of benzoquinone-tetrathiafulvalene macrocyclic molecules, J. Mol. Model., 27, 157 (2021)

7161 Hak Rim Jeon, Ho Kyoon Chung, Jun Yeob Lee, Kwang‐Hwi Cho, Pyrido[3,4‐d]pyrimidine as an Acceptor of Thermally Activated Delayed Fluorescent Emitters: Time‐dependent Density Functional Theory Study, Bull. Korean Chem. Soc. (2021)

7162 Hiroaki Mitsuizumi, Seiji Mori, Combined MD and QM/MM Investigations of Hydride Reduction of 5α-Dihydrotestosterone Catalyzed by Human 3α-Hydroxysteroid Dehydrogenase Type 3: Importance of Noncovalent Interactions, J. Phys. Chem. B (2021)

7163 Siyuan Zhu, Mengtao Sun, Photoinduced charge transfer in two-photon absorption, Results in Optics (2021)

7164 Slavko Radenković, Sason S. Shaik, Benoît Braïda, Na⋅⋅⋅B Bond in NaBH3−: Solving the Conundrum, Angew. Chem. Int. Ed. (2021)

7165 Jiahao Liu, Yinwu Li, Jingxing Jiang, et al., Mechanism of Ir-Mediated Selective Pyridine o-C–H Activation: The Role of Lewis Acidic Boryl Group, ACS Catal., 11, 6186 (2021)

7166 Meng-Yang Li, Yao-Xiao Zhao, Zhibin Gao, et al., Theoretically Modelling Graphene-Like Carbon Matryoshka with Strong Stability and Particular Three-Center Two-Electron π Bonds, Phys. Chem. Chem. Phys. (2021)

7167 Yu-Qin Chen, Bo-Wen Yang, Yun-An Huang, et al., Rational Design and Experimental Research on the Self-Assembled System of Thermosensitive Molecularly Imprinted Polymers Formed by α-Lipoic Acid and N-Vinyl Caprolactam, Int. J. Polym. Sci. (2021)

7168 Ranran Wang, Yunxiang Lu, Zhijian Xu, Honglai Liu, Triangular Interchalcogen Interactions: A Joint Crystallographic Data Analysis and Theoretical Study, J. Phys. Chem. A (2021)

7169 Huazhe Wang, Wanqian Guo, Qishi Si, et al., Multipath elimination of bisphenol A over bifunctional polymeric carbon nitride/biochar hybrids in the presence of persulfate and visible light, J. Harzard. Mater., 417, 126008 (2021)

7170 Shanshan Deng, Liquan Liu, Giovanni Cagnetta, et al., Mechanochemically synthesized S-ZVIbm composites for the activation of persulfate in the pH-independent degradation of atrazine: effects of sulfur dose and ball-milling conditions, Chem. Eng. J. (2021)

7171 Fan Li, Tong Li, Lili Zhang, et al., Enhancing photocatalytic performance by direct photo-excited electron transfer from organic pollutants to low-polymerized graphitic carbon nitride with more C-NH/NH2 exposure, Appl. Catal. B, 296, 120316 (2021) (Multiwfn was not properly cited!)


7173 Jingjing Wu, Lu Lin, Jun Zhu, Probing the Origin of Ambiphilic Reactivity in Osmapentalyne Complexes: Interplay of Ring Strain, Aromaticity, and Phosphonium Substituent, J. Organomet. Chem. (2021)

7174 Mahdieh Darroudi, Ghodsi Mohammadi Ziarani, Jahan B. Ghasemi, Alireza Badiei, Facile and Green Preparation of Colorimetric and Fluorescent Sensors for Mercury, Silver, and Carbonate Ions Visual Detecting: Spectroscopy and Theoretical Studies, J. Mol. Struct. (2021) (Multiwfn was not properly cited!)

7175 Fan Gao, Deng Tao, Cheng Ju, Beibei Yang , et al., Regioselectivity of aminomethylation in 3-acetyl-7-hydroxycoumarins: Mannich bases and Betti bases, New J. Chem. (2021)

7176 Ye Yang, Ling Liu, Huixian Wang, Xiuhui Zhang, Molecular-Scale Mechanism of Sequential Reaction of Oxalic Acid with SO3: Potential Participator in Atmospheric Aerosol Nucleation, J. Phys. Chem. A (2021)

7177 Minfeng Yang, Meishan Peng, Ziheng Li, et al., Design and synthesis of Phenylaminothiophene donor-based chromophore with enhanced electro-optic activity, Dyes Pigments (2021) (Multiwfn was not properly cited!)

7178 Maksym Fizer, Mikhailo Slivka, Vasyl Sidey, et al., On the protonation of a polysubstituted 1,2,4-triazole: a structural study of a hexabromotellurate salt, J. Mol. Struct. (2021)

7179 Xingtang Xu, Bo Wu, Peng Zhang, et al., Arylazopyrazole-Based Dendrimer Solar Thermal Fuels: Stable Visible Light Storage and Controllable Heat Release, ACS Appl. Mater. Interfaces (2021)

7180 Attila Kovács, Theoretical Study of Actinide(III)-DOTA Complexes, ACS Omega (2021)

7181 Weijie Wang, Ming Jin, Haiyan Pan, Decheng Wan, Remote Effect of Substituents on the Properties of Phenyl Thienyl Thioether-based Oxime Esters as LED-sensitive Photoinitiators, Dyes Pigments (2021)

7182 Sara Rozas, Noor Alomari, Mert Atilhan, Santiago Aparicio, Theoretical insights into the cineole-based deep eutectic solvents, J. Chem. Phys., 154, 184504 (2021)

7183 Tian‐Yun Jin, Ping‐Lin Li, Ci‐Li Wang, Racemic Bisindole Alkaloids: Structure, Bioactivity, and Computational Study, Chin. J. Chem. (2021)

7184 Yuhe Jiang, Yuqin Luo, Jia Liu, et al., Structure–property relationship of coplanar binary nitrogen‐rich fused ring using theoretical calculation, J. Chin. Chem. Soc. (2021) (Multiwfn was not properly cited!)

7185 Wenhan Sun, Wengang Liu, Shujuan Dai, et al., Inserting EO groups to improve the performance of fatty acid collectors: Flotation and adsorption study performed with calcite, dolomite, and quartz, Sep. Purif. Technol. (2021)

7186 K. Zheng, D. Li, L. Jiang, et al., Revisiting stacking interactions in tetra­thia­fulvalene and selected derivatives using tight-binding quantum chemical calculations and local coupled-cluster method, Acta Cryst. B (2021)

7187 Yeji Wang, Shuo Wu, Yanwen Duan, Yong Huang, ResAtom System: Protein and Ligand Affinity Prediction Model Based on Deep Learning, Arxiv (2021)

7188 Tengfei Wang, Danning Zheng, Yuhang Hu, et al., Efficient responsive ionic liquids with multiple active centers for the transformation of CO2 under mild conditions: Integrated experimental and theoretical study, J. CO2 Util., 49, 101573 (2021)

7189 Jakub Staroń, Wojciech Pietruś, Ryszard Bugno, et al., Tuning the activity of known drugs via the introduction of halogen atoms, a case study of SERT ligands - fluoxetine and fluvoxamine, Eur. J. Med. Chem. (2021)

7190 Expédite Yen-Pon, Floris Buttard, Lucas Frédéric, et al., Heterohelicenes through 1,3-Dipolar Cycloaddition of Sydnones with Arynes: Synthesis, Origins of Selectivity, and Application to pH-Triggered Chiroptical Switch with CPL Sign Reversal, JACS Au (2021)

7191 Huanfei Xu, Yi Kong, Jianjun Peng, et al., Mechanism of Deep Eutectic Solvent Delignification: Insights from Molecular Dynamics Simulations, ACS Sustainable Chem. Eng. (2021)

7192 Caio Vinícius Caetano, Silvete Guerini, Augusto César Azevedo Silva, Jaldyr de Jesus Gomes Varela Júnior, Structural and electronic properties of FeCl3 and CrO3 interacting with GaP nanotubes from DFT calculations, New J. Chem. (2021)

7193 Sviatoslav Baranets, Alexander Ovchinnikov, Olga Dmitrenko, Svilen Bobev, Structural Uniqueness of the [Nb(As5)2]5– Cluster in the Zintl Phase Cs5NbAs10, J. Phys. Chem. A (2021)

7194 P.K. Sruthi, N.Ramanathan, K.Sundararajan, Pentavalent P…N Phosphorus Bonding in the Heterodimers of POCl3…Nitrogen Bases: Evidence from Matrix IsolationInfrared Spectroscopy and Ab Initio Computations, J. Mol. Struct. (2021)

7195 Oleg A.Levitskiy, Olga I.Aglamazova, Alena V.Dmitrieva, Tatiana V.Magdesieva, Diastereomeric Ni(II) Schiff-base cysteine derivatives: non-covalent interactions and redox activity, Electrochim. Acta (2021)

7196 Jiarong Liu, An Ning, Ling Liu, Huixian Wang, A pH dependent sulfate formation mechanism caused by hypochlorous acid in the marine atmosphere, Sci. Total. Environ., 787, 147551 (2021)

7197 Payam Kalhor, Khashayar Ghandi, Hamad Ashraf, Zhiwu Yu, The structural properties of ZnCl2-ethylene glycol binary system and the peculiarities at the eutectic composition, Phys. Chem. Chem. Phys. (2021)

7198 Ephrath Solel, Marcel Ruth, Peter R. Schreiner, London Dispersion Helps Refine Steric A-Values: The Halogens, J. Org. Chem. (2021)

7199 Aaron D.Nicholas, Jing Zhao, Carla Slebodnick, et al., High-pressure structural and optical property evolution of a hybrid indium halide perovskite, J. Solid State Chem. (2021)

7200 Wen-Yu Mou, Bin Xie, Xiaolong Li, et al., Tartrate-stabilized titanium-oxo clusters containing sulfonate chromophore ligands: Synthesis, crystal structures and photochemical properties, New J. Chem. (2021)

7201 Zhimin Gong, Gaobo Wang, Huanhuan Shi, et al., Mn(II)-Mn(III)-Mn(IV) Redox Cycling Inhibits the Removal of Methylparaben and Acetaminophen Mediated by Horseradish Peroxidase: New Insights into the Mechanism, Sci. Total Environ. (2021) (Multiwfn was not properly cited!)

7202 N. S. Venkataramanan, A. Suvitha, R. Sahara & Y. Kawazoe, A computational study on the complexation of bisbenzimidazolyl derivatives with cucurbituril and cyclohexylcucurbituril, J. Incl. Phenom. Macro. (2021)

7203 I. Antony Danish, J. Jebasingh Kores, T. Sasitha, J. Winfred Jebaraj, DFT, NBO, HOMO-LUMO, NCI, Stability, Fukui Function and Hole – Electron analyses of Tolcapone, Comput. Theor. Chem. (2021)

7204 Xiangjun meng, Jin Shi, Xiuge Wang, Development of Teaching Resources of Structural Chemistry, Chin. J. Chem. Edu., 42, 29 (2021)

7205 Min Zhang, Yuye Li, Tingting Zhu, The theoretical investigation on properties of paeonol and its isomers, Mol. Phys. (2021)

7206 Sheng Liang, Xiaoting Hu, Haolin Xu, et al., Mechanistic insight into the reaction pathway of peroxomonosulfate-initiated decomplexation of EDTA-NiII under alkaline conditions: Formation of high-valent Ni intermediate, Appl. Catal. B (2021)

7207 Y. Sheena Mary, Y. Shyma Mary, Goncagül Serdaroglu, et al., Conformational Analysis, Spectroscopic Insights, Chemical Descriptors, ELF, LOL and Molecular Docking Studies of Potential Pyrimidine Derivative with Biological Activities, Polycycl. Aromatic. Comp. (2021)

7208 Kudiyarova A., Eshimbetov A., Ashurov J., et al., DFT STUDY OF ROTARY BARRIERS OF CIPROFLOXACIN MOLECULE FRAGMENTS AND FORMATION OF A COMPLEX WITH ZINC(II), Norwegian Journal of development of the International Science, 61, 17 (2021)

7209 Chen Fan, Tarik Sebbah, Yang Liu, Xueli Cao, Terpenoid-capric acid based natural deep eutectic solvent: Insight into the nature of low viscosity, Clean. Eng. Technol., 3, 100116 (2021)

7210 Cheng Peng, Yun Gao, Ping Wang, et al., Theoretical Exploration of Copper-Catalyzed Mechanisms of Cope-Type Hydroamination of Cyclopropene and Oxime, J. Organomet. Chem. (2021)

7211 Junjie Quan, Enze Xu, Yajing Chang, et al., Interface Engineering of a Sandwich Flexible Electrode PAn@CoHCF Rooted in Carbon Cloth for Enhanced Sodium-Ion Storage, ACS Appl. Mater. Interfaces (2021)

7212 Wei-Wei Yan, Xian-Yong Wei, Jun Lia, et al., Insight into molecular interactions between condensed aromatics in high-temperature coal tar and organic solvents by combining experimental, density functional theory, and molecular dynamics, Fuel., 300, 120942 (2021)

7213 Yuan-Nan Chen, Teng-Fei He, Yan-Xiang Cheng, et al., Theoretical design study on the origin of the improved phosphorescent efficiency of DPEphos quinoline-substituted derivatives for OLEDs, Org. Elect. (2021)

7214 Yue Zhang, Qingqing Xu, Ming Sun, et al., Insights into vitamin B3, B6 and C as inhibitor of steel reinforcement: A DFT + U study, Constr. Build. Mater., 294, 123571 (2021)

7215 Alexey S. Kubasov, Alexey V. Golubev, Alexandr Yu. Bykov, et al., Synthesis, structures, DFT calculations, and Hirshfeld surface analysis of sulfonium derivatives of the closo-decaborate anion [B10X9-cyclo-S(CH2)4]– and [B10X9-cyclo-S(CH2CH2)2O]– (X = H, Cl, Br), J. Mol. Struct. (2021)

7216 Yadong Liu, Qixiang Sun, Yahong Liu, et al., A revisited study of the low-lying electronic states of HF molecule, J. Quant. Spectrosc. Ra. (2021)

7217 Yinfu Lu, Jinglan Wang, Yaqian Wu, et al., Orange-red emissive N-hetercycle carbene (NHC) Cu(I) complexes bearing benzimidazolylidene-type ligands: Synthesis, structures, and photophysical properties, J. Photochem. Photobiol. A (2021)

7218 Ling-Yang Wang, Fan-Zhi Bu, Yue-Ming Yu, et al., A novel crystalline molecular salt of sulfamethoxazole and amantadine hybridizing antiviral-antibacterial dual drugs with optimal in vitro/vivo pharmaceutical properties, Eur. J. Pharm. Sci. (2021) (Multiwfn was not properly cited!)

7219 Jingyang Wang, Qunyan Wu, Shuai Wang, et al., Coordination-Driven Assembly of Actinide-Organic Polyrotaxanes Involving Crown Ether Macrocycles, Org. Chem. Front. (2021)

7220 Luis Gutiérrez-Arzaluz, Jiangtao Jia, Chun Gu, et al., Directional Exciton Migration in Benzoimidazole-Based Metal–Organic Frameworks, J. Phys. Chem. Lett., 12, 4917 (2021)

7221 Liangzhao Li, Comprehensive investigations of interaction properties of Polylactic Acid‒Attapulgite composite by reactive molecular dynamics simulations and dispersion corrected DFT calculations, Curr. Appl. Phys. (2021)

7222 H. Kargar, M. Fallah-Mehrjardi, R. Behjatmanesh-Ardakani, et al., Titanium(IV) complex containing ONO-tridentate Schiff base ligand: Synthesis, crystal structure determination, Hirshfeld surface analysis, spectral characterization, theoretical and computational studies, J. Mol. Struct. (2021)

7223 Rzgar Tawfeeq Kareem, Sheida Ahmadi, Zahra Rahmani, et al., Characterization of titanium influences on structure and thermodynamic stability of novel C20-nTin nanofullerenes (n=1–5): a density functional perspective, J. Mol. Model, 27, 176 (2021) (Multiwfn was not properly cited!)

7224 Yuangang Xu, Dongxue Li, Pengcheng Wang, et al., A low sensitivity energetic cocrystal of ammonium pentazolate, J. Energ. Mater. (2021)

7225 K. Arulaabaranam, S. Muthu, G. Mania, A.S. Ben Geoffrey, Speculative assessment, molecular composition, PDOS, topology exploration (ELF, LOL, RDG), ligand-protein interactions, on 5-bromo-3-nitropyridine-2-carbonitrile, Heliyon, 7, e07061 (2021)

7226 Xiaomeng Zhao, Xingyu Li, Houfang Lu, et al., Predicting phase-splitting behaviors of an amine-organic solvent-water system for CO2 absorption: a new model developed by density functional theory and statistical and experimental methods, Chem. Eng. J. (2021)

7227 Rania Zaier, Masatoshi Kozaki, Sahbi Ayachi, Photovoltaic investigation of CPDT based small molecule for BHJ OSC devices, 2021 18th International Multi-Conference on Systems, Signals & Devices (SSD)

7228 Fan Zhang, Zhuang Wang, Martina G. Vijver, Willie J.G.M. Peijnenburg, Probing nano-QSAR to assess the interactions between carbon nanoparticles and a SARS-CoV-2 RNA fragment, Ecotoxicol. Environ., 219, 112357 (2021)

7229 Yuanyuan Shen, Qing Zhao, Huiyuan Li, et al., Design and optimization of reactive dividing-wall extractive distillation process for dimethyl carbonate synthesis based on quantum chemistry and molecular dynamics calculation, Sep. Purif. Technol., 273, 118978 (2021) (Multiwfn was not properly cited!)

7230 Mohamed A. Zayed, Mahmoud A Noamaan, Zahraa A.M Abo-Ayad, Computational Exploration of Spectroscopic and Hydrogen Bonding Analysis of Direct Orange 26 Dyein Combination with Experimental and TD-DFT Calculations, ResearchSquare (2021)

7231 Zhenyuan Teng, Qitao Zhang, Hongbin Yang, et al., Atomically dispersed antimony on carbon nitride for the artificial photosynthesis of hydrogen peroxide, Nat. Catal., 4, 374 (2021)

7232 Ai-Lin Li, Nai-Xin Zhang, Qun-Yan Wu, et al., Theoretical Insights into the Actinide–Silicon Bonding Nature and Stability of a Series of Actinide Complexes with Different Oxidation States, Organometallics (2021)

7233 Yaru Zhao, Yuqing Xu, Peng Chen, et al., Structural and electronic properties of medium-sized beryllium doped magnesium BeMgn clusters and their anions, Results Phys. (2021)

7234 Muhammad Hamid Butt, Syeda Huda Mehdi Zaidi, Nabeela, et al., Cu-doped phosphorene as highly efficient single atom catalyst for CO oxidation: A DFT study, Mol. Catal., 509, 111630 (2021) (Multiwfn was not properly cited!)

7235 Li Cui, Shasha Li, Jin Kang, et al., A Novel Ion-pair Strategy for Efficient Separation of Lithium Isotopes Using Crown Ethers, Sep. Purif. Technol. (2021)

7236 Chunhong Zhao, Hui Lin, Aiting Shan, et al., Theoretical Study on the Noncovalent Interactions Involving Triplet Diphenylcarbene, ResearchSquare (2021)

7237 Ling-Yang Wang, Yuan-Yuan Niu, Ming-Yu Zhao, et al., Supramolecular self-assembly of amantadine hydrochloride with ferulic acid via dual optimization strategy establishes a precedent of synergistic antiviral drug-phenolic acid nutraceutical cocrystal, Analyst (2021) (Multiwfn was not properly cited!)

7238 Xiaoxue Cheng, Ding Jiang, Zhen Xia, et al., The Catalytic Pyrolysis Mechanism of Cellulose On ZSM-5: Based On Py-GC/MS And Density Functional Theory, ResearchSquare (2021) (Multiwfn was not properly cited!)

7239 Aymard Didier Tamafo Fouegue, Hilaire Tedongmo, Rahman Abdoul Ntieche, Julius Numbonui Ghogomu, DFT insights into the structure, reactivity and radical scavenging activity of cycloartocarpesin, J. Phys. Org. Chem. (2021) (Multiwfn was not properly cited!)

7240 Yuan Xu, Ran Friedman, Wei Wu, Peifeng Su, Understanding intermolecular interactions of large systems in ground state and excited state by using density functional based tight binding methods, J. Chem. Phys., 154, 194106 (2021)

7241 Yin-Juan Chen, Hong-Ying Zhuo, Yuan Pan, et al., Triazine COF-supported single-atom catalyst (Pd1/trzn-COF) for CO oxidation, Sci. China Mater. (2021)

7242 Zikai Liu, Zilin Meng, Jiaxuan Fan, et al., Use of 1-octyl-3-methylimidazole hexafluorophosphate modified magnetic hyperbranched polyamideamine as sorbent for the extraction of pyrethroid insecticides from tea infusion, J. Sep. Sci. (2021)

7243 Shucheng Qin, Lei Meng, Yongfang Li, Molecular Properties and Aggregation Behavior of Small-Molecule Acceptors Calculated by Molecular Simulation, ACS Omega (2021)

7244 Tianchen Fu, Chongguang Zhao, Yanan Zhu, et al., Towards the design of ideal electrochromic materials with low driving voltage based on phthalate derivatives, Org. Elect. (2021)

7245 Zeyu Liu, Xia Wang, Tian Lu, Aihua Yuan, Xiufen Yan, Aihua Yuan, Xiufen Yan, Tuning Electronic Structure and Optical Properties of Li@cyclo[18]carbon Complex via Switching Doping Position of Lithium Atom, ChemRxiv (2021) DOI: 10.26434/chemrxiv.14601168.v1

7246 Yuhan Jia, Xinlei Yu, Hanyu Zhang, et al., Tetrahedral Pt10– Cluster with Unique Beta Aromaticity and Superatomic Feature in Mimicking Methane, J. Phys. Chem. Lett., 12, 5115 (2021)

7247 Ikram Jomaa, Noureddine Issaoui, Thierry Roisnel, Houda Marouani, Insight into non-covalent interactions in a tetrachlorocadmate salt with promising NLO properties: Experimental and computational analysis, J. Mol. Struct. (2021)

7248 Chendong Zhang, Hangchen Li, Xinxin Guo, et al., Experimental and theoretical studies on the effect of Al(OH)3 on the fire-extinguishing performance of superfine ABC dry powder, Powder Technol. (2021)

7249 Hongbin Zhan, Zhe Tang, Zixian Li, et al., The Influence of Intermolecular Hydrogen Bonds on Single Fluorescence Mechanism of 1-Hydroxy-11H-benzo [b]fluoren-11-one and 10-hydroxy-11H-benzo [b]fluoren-11-one, Spectrochim. Acta A (2021)

7250 N. S. Rukk, R. S. Shamsiev, D. V. Albov, S. N. Mudretsova, Structural characterization of hydrogen bonding for antipyrine derivatives: Single-crystal X-ray diffraction and theoretical studies, Fine Chem. Technol., 16, 113 (2021)

7251 Muhan Chen, Shunling Li, Guoting Luo, et al., Selective recovery of palladium and rhodium by combined extraction and photocatalytic reduction, Sep. Purif. Technol. (2021)

7252 Muraledharan Shyama, Senthilkumar Lakshmipathi, Cation-Anion Interactions, Stability, and IR Spectra of Dicationic Amino Acid-Based Ionic Liquids Probed Using Density Functional Theory, J. Mol. Model., 27, 180 (2021) (Multiwfn was not properly cited!)

7253 Ahlem Belkadi, Samir Kenouche, Nadjib Melkemi, et al., K-means clustering analysis, ADME/pharmacokinetic prediction, MEP, and molecular docking studies of potential cytotoxic agents, Struct. Chem. (2021)

7254 Levie Mweene, Govinda Prasad Khanal, Rudolph J. Kashinga, Experimental and theoretical investigation on the separation of chalcopyrite from biotite using xanthan gum as a selective depressant, Sep. Purif. Technol. (2021)

7255 Jinyun Zheng, Yanke Sun, Wenjie Li, et al., Effects of Comonomers on the Performance of Stable Phosphonate-Based Gel Terpolymer Electrolytes for Sodium-Ion Batteries with Ultralong Cycling Stability, ACS Appl. Mater. Interfaces (2021)

7256 Mahbobeh Naderi Namivandi, Avat (Arman) Taherpour, Mohammad Ghadermazi & Morteza Jamshidi, Theoretical study on cubane molecule and its reduced states (C8H8n; n = 0 and − 1 to − 4); a first principle DFT study, J. Iran. Chem. Soc. (2021)

7257 Tengfei Huang, Lijuan Zhao, Xuelian Jiang, et al., Metal Oxo-Fluoride Molecules OnMF2 (M = Mn and Fe; n = 1–4) and O2MnF: Matrix Infrared Spectra and Quantum Chemistry, Inorg. Chem. (2021)

7258 Rakiba Rohman, Rahul Kar, Tuning the antioxidant property of potential calixdrug calix[4]tyrosol: role of aza and thia linkages, Struct. Chem. (2021)

7259 Mingxing Tian, Renyou Yu, Mengzhen Chen, Lei He, Fluorine-free, blue-emitting cationic iridium complexes with a phenyl-triazole type cyclometalating ligand: Synthesis, characterizations and their use for efficient organic light-emitting diodes, Dyes Pigments, 193, 109477 (2021)

7260 Yoan Hidalgo-Rosa, Karel Mena-Ulecia, Manuel A. Treto-Suárez, et al., Insights into the selective sensing mechanism of a luminescent Cd(II)-based MOF chemosensor toward NACs: roles of the host–guest interactions and PET processes, J. Mater. Sci. (2021)

7261 Songguo Xi, Qingyang Li, Yanfei Hu, et al., Probing the structural and electronic properties of divalent metal Mgn+1 and SrMgn (n=2-12) clusters and their anions, Chin. Phys. B (2021)

7262 Yao-Dong Song, Qian-Ting Wang, Investigations of electronic and nonlinear optical properties of Superalkali adsorbed Biphenylene Based Sheets by first-principles calculations, Optik (2021)

7263 Amlan Jyoti Kalita, Prem Prakash Sahu, Ritam Raj Borah, et al., Neutral All Metal Aromatic Half-Sandwich Complexes Between Alkaline Earth and Transition Metals: An Ab-initio Exploration, ResearchSquare (2021) (Multiwfn was not properly cited!)

7264 Yunhe Jin, Yuantong Shi, Wenquan Zhang, et al., Cationic Effect on Properties Related to Thermal Stability and Ignition Delay for Hypergolic Ionic Liquids, J. Mol. Liq. (2021)

7265 Yi-Wei Fan, Xiang-Yu Kong, Li-Juan Zhao, et al., A joint experimental and theoretical study on structural, electronic, and magnetic properties of MnGen− (n=3–14) clusters, J. Chem. Phys., 154, 204302 (2021)

7266 Palwasha Khan, Tariq Mahmood, Khurshid Ayub, Turning diamondoids into nonlinear optical materials by alkali metal Substitution: A DFT investigation, Opt. Laser Technol., 142, 107231 (2021)

7267 Xin Jiang, Zhenming Zhang, Diqiang Luo, et al., Structural Stability and Thermodynamic Properties of(Y2O3)n(n=1-15) Clusters Based on Density Functional Theory, Authorea (2021)

7268 Xiaoqing Wu, Qifeng Hou, Jiabin Huang, et al., Exploring the OH-initiated reactions of styrene in the atmosphere and the role of Van der Waals complex, Chemosphere (2021)

7269 Angélica Salinas-Torres, Hugo Rojas, José J. Martínez, et al., Synthesis, Characterization, and DFT Studies of N-(3,5-Bis(trifluoromethyl)benzyl)stearamide, Molbank, M1215 (2021) (Multiwfn was not properly cited!)

7270 Sylwia Pawle ̨dzio, Maura Malinska, Magdalena Woin ́ska, et al., Relativistic Hirshfeld atom refinement of an organo-gold(I) compound, IUCrJ (2021)

7271 Y. Sheena Mary, Y. Shyma Mary, K. S. Resmi, et al., Modeling the structural and reactivity properties of hydrazono methyl-4H-chromen-4-one derivatives—wavefunction-dependent properties, molecular docking, and dynamics simulation studies, J. Mol. Model., 27, 186 (2021)

7272 Tulsi R. Patel, Bishwajit Ganguly, Metal-free catalytic activation and borylation of the -sp2–H bond of 1-methyl pyrrole using adamantane-derived aminoborane frustrated Lewis pairs: A density functional theory study, J. Phys. Org. Chem. (2021) (Multiwfn was not properly cited!)

7273 Congyi Peng, Lei Ma, Yiming He, et al., Theoretical Study on the Structure and Properties of AlnPn (n = 2~9) Clusters, Modern Physics, 11, 41, (2021)

7274 S. M. Turabdzhanov, A. G. Eshimbetov, A. A. Nabiev, L. S. Rakhimova, Problems of Visualization and 3d Modeling in Chemistry: Analysis of Electronodonor Properties and Spatial Complex-Forming Structure of the Obtained Sulfocationite, 11th World Conference “Intelligent System for Industrial Automation” (WCIS-2020) 262

7275 Bingqing Sun, Tingyu Tao, Lei Liu, et al., Electron Transfer Facilitated by π–π Stacking during the Nitrobenzene Recognition Process of an MOF Sensor, J. Phys. Chem. C (2021)

7276 Xin Li, Qian Wang, Shujia Zhang, et al., C4N8O6:A Promising Ternary CNO-Compound With Good Detonation Performance And Low Sensitivity, Propell. Explos. Pyrot. (2021)

7277 Chengxi Yang, Peng Li, Pan Wang, BaoTing Zhu, Mechanism of Reactivation of the Peroxidase Catalytic Activity of Human Cyclooxygenases by Reducing Cosubstrate Quercetin, J. Mol. Graph. Model. (2021)

7278 Chenggong Xu, Yanmei Zhou, Zhaoge Li, et al., Rational design of AIE-based fluorescent probes for hypochlorite detection in real water samples and live cell imaging, J. Harzard. Mater. (2021)

7279 Abeer M. Alosaimi, Abdulrahman S. Aljehani, Mohamed M. Ibrahim, et al., Characterization of orthogonal hydrogen and halogen bonds in thiobarbituric acid complexes with halogen molecules (X = I2, Br2, and Cl2): Structural and spectroscopic study, J. Chin. Chem. Soc. (2021)

7280 Zhang Zhang, Fang Yong, Lei Zhang, et al., High performance task-specific ionic liquid in uranium extraction endowed with negatively charged effect, J. Mol. Liq. (2021)

7281 Ying-Jin Wang, Gui-Lin Wang, Min-Min Guo, et al., The high-capacity hydrogen storage of B6Ca2 and B8Ca2 inverse sandwiches, Int. J. Hydrogen Energy (2021)

7282 Xueli Jia, Yonggang Yang, Hongsheng Zhai, et al., The mechanisms of a bifunctional fluorescent probe for detecting fluoride and sulfite based on excited-state intramolecular proton transfer and intramolecular charge transfer, Struct. Dyn., 8, 034103 (2021)

7283 Leonardo Anchique, Jackson J. Alcázar, Andrea Ramos-Hernandez, et al., Predicting the Adsorption of Amoxicillin and Ibuprofen on Chitosan and Graphene Oxide Materials: A Density Functional Theory Study, Polymers, 13, 1620 (2021)

7284 Mingxue Li, Jianfei Sun, Qiong Me, et al., Acetaminophen degradation by hydroxyl and organic radicals in the peracetic acid-based advanced oxidation processes: Theoretical calculation and toxicity assessment, J. Harzard. Mater., 416, 126250 (2021)

7285 Zidan Zhang, Jakub Krajniak, Venkat Ganesan, A Multiscale Simulation Study of Influence of Morphology on Ion Transport in Block Copolymeric Ionic Liquids, Macromolecules (2021)

7286 R. Kacimi, M. Raftani, T. Abram, et al., Theoretical design of D-π-A system New dyes candidate for DSSC application, Heliyon (2021)

7287 André N.Petelski, Silvana C. Pamies, Gladis L.Sosa, How procyanidin C1 sticks to collagen: The role of proline rings, Biophys. Chem. (2021)

7288 Mengfan Wang, Sisi Liu, Haoqing Ji, et al., Salting-out effect promoting highly efficient ambient ammonia synthesis, Nat. Commun., 12, 3198 (2021)

7289 Michal Langer, Tomáš Hrivnák, Miroslav Medved’, Michal Otyepka, Contribution of the Molecular Fluorophore IPCA to Excitation-Independent Photoluminescence of Carbon Dots, J. Phys. Chem. C (2021)

7290 Yong-Xin Gu, Hong Zheng, Xiang Zhao, Theoretical Insight into Actinide Monometallofullerene Th@C74 with Four-Electron-Transfer Characteristics, Chem. Phys. (2021)

7291 Ming-Hui Qi, Heng Li, Bin Zhu, et al., Cocrystals of Oxymatrine: Reducing Hygroscopicity and Affecting the Dissolution Rate, Cryst. Growth Des. (2021)

7292 Q.H.Zhang, B.S.Hou, Y.Y.Li, et al., Dextran derivatives as highly efficient green corrosion inhibitors for carbon steel in CO2-saturated oilfield produced water: Experimental and theoretical approaches, Chem. Eng. J. (2021)

7293 Huimin Guo, Xiaolin Ma, Zhiwen Lei, et al., Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation, Phys. Chem. Chem. Phys. (2021)

7294 Q.H. Zhang, B.S. Hou, Y.Y. Li, et al., Two amino acid derivatives as high efficient green inhibitors for the corrosion of carbon steel in CO2-saturated formation water, Corros. Sci. (2021)

7295 Murugan Theetharappan, Mallanpillai Ananthakrishnan Neelakantan, A Water-Soluble Schiff Base Turn-on Fluorescent Chemosensor for the Detection of Al3+ and Zn2+ Ions at the Nanomolar Level: Application in Live-Cell Imaging, J. Fluoresc. (2021)

7296 Zhenxing Wang, Zhenhua Sun, Ying Shi, et al., Ion-Dipole Chemistry Drives Rapid Evolution of Li Ions Solvation Sheath in Low-Temperature Li Batteries, Adv. Energy Mater. (2021)

7297 Jie Zhang, Yunjie Xiang, Shaohui Zheng, From Y6 to BTPT-4F: a theoretical insight into the influence of the individual change of fused-ring skeleton length or side alkyl chains on molecular arrangements and electron mobility, New J. Chem. (2021)

7298 Elena Yu. Tupikina, Valerii V. Karpov, Peter Tolstoy, On the influence of water molecules on the outer electronic shells of R–SeH, R–Se(–) and R–SeOH fragments in selenocysteine amino acid residue, Phys. Chem. Chem. Phys. (2021)

7299 Zhilin Li, Yan Li, Zhiqiang Zhang, Theoretical study of the [3 + 4] annulation reaction of 2-bromoenals with malonates catalyzed by N-heterocyclic carbene, Mol. Catal. (2021)

7300 J. Udayaseelan, M. Aravinthraj, F. Liakath Ali Khan, C.P. Devipriya, The non-covalent interaction studies of o-nitrophenol and methyl acetate in benzene: By ultrasonics, FTIR and DFT methods, Mater. Today Proceed. (2021)

7301 Faheem Abbas, Tayyaba Nasir, Muhammad Awais Ahmad, et al., TD-DFT study of small organic molecules based on Boron subphthalocyanines by modifying axial substituents for organic photovoltaics, Int. J. Sci. Res. Pub. (2021)

7302 Yuto Fukasawa, Masashi Kaneko, Satoru Nakashima, Density functional study on Am(III)/Eu(III) selectivity using crown ether type ligands, J. Radioanal. Nucl. Chem. (2021)

7303 Stanisław Wacławek, Daniele Silvestri, Vinod V.T. Padil, et al., Selective spectrophotometric determination of peroxydisulfate based on a by-product formation, Sens. Actuat. B (2021)

7304 Fenfen Ma, Xiaoyan Zheng, Ze-Sheng Li, Sequence-Selective Recognition of Cationic Amphipathic Tripeptides with Similar Structures in Aqueous Solution by Cucurbit[7]uril, Phys. Chem. Chem. Phys. (2021)

7305 Anqi Lv, Ze Yu, Yufeng Mao, et al., Molecular conformation dependence of phosphorescence lifetime in organic aggregates, Dyes Pigments, 193, 109520 (2021)

7306 Lihong Jia, Shihao Zhang, Wenchao Yang, et al., Insights into Intermolecular Interactions of Spironolactone Solvates, Cryst. Growth Des. (2021)

7307 S. Anitha, S. Krishnan, K. Senthilkumar, V. Sasirekha, A Comparative investigation on the scavenging of 2, 2-diphenyl-1-picrylhydrazyl radical by the natural antioxidants (+) catechin and (-) epicatechin, J. Mol. Struct. (2021)

7308 Yachao Wang, Xiaoran Lin, Mei Wang, Effect of an electric field on the molecular properties of tributyrin, tricaproin and tricaprylin: a theoretical study, J. Korean Phys. Chem. (2021)

7309 Shuai Shao, Gaobo Wang, Zhimin Gong, et al., Insights into the role of hydroxyl group on carboxyl-modified MWCNTs in accelerating atenolol removal by Fe(III)/H2O2 system, Chem. Eng. J., 425, 130581 (2021)

7310 A. Gokila, S. Ayyappan, Quantum chemical insight properties of glyphosine(N, N-Bis (phosphonomethyl) glycine) – a combined hf and density functional study, Digest Journal of Nanomaterials & Biostructures (DJNB), 16, 535 (2021);catid=8


7312 Yanyun Zhao, Xueli Cheng, Nie Kun, et al., Structures, relative stability, bond dissociation energies, and stabilization energies of alkynes and imines from a homodesmotic reaction, Comput. Theor. Chem. (2021)

7313 Queen S.Obu, Hitler Louis, Joseph O.Odey, et al., Synthesis, Spectra (FT-IR, NMR) investigations, DFT study, in silico ADMET and Molecular docking analysis of 2-amino-4-(4-aminophenyl)thiophene-3-carbonitrile as a potential anti-tubercular agent., J. Mol. Struct. (2021)

7314 Ramin Ansari, Wenhao Shao, Seong-Jun Yoon, et al., Charge Transfer as the Key Parameter Affecting the Color Purity of Thermally Activated Delayed Fluorescence Emitters, ACS Appl. Mater. Interfaces (2021)

7315 Wuke Qiu, Shaohui Zheng, Effects of functionalization of Y6 end-groups with electron-withdrawing groups on the photovoltaic properties at the donor-acceptor interfaces of PM6/Y6 OSCs: A theoretical insight, Org. Elect. (2021)

7316 Rongbao Liao, Hong Wei, Qijuan Xiong, et al., Crystal Structure and Optical Property of a Cadmium(II) Complex Based on Triphenylamine Derivative—Theoretical and Experimental Investigation, J. Lumin. (2021)

7317 Guanzhao Wen, Xianshao Zou, Rong Hu, et al., Ground- and excited-state characteristics in photovoltaic polymer N2200, RSC Adv. (2021)

7318 Woojin Go, Dongyoung Lee, Yongwon Seo, Synergistic inhibition effects of hydrophilic monomeric substances on CH4 hydrate as revealed by experimental and computational approaches, Chem. Eng. J. (2021)

7319 Rushie Mae Cedeno, Ruel Cedeno, Maebienne Anjelica Gapol, et al., Bandgap Modulation in Zr-Based Metal–Organic Frameworks by Mixed-Linker Approach, Inorg. Chem. (2021)

7320 Feixiang Ji, Xiaoying Zhao, Yurong Guo, et al., Excited state trans-cis photoisomerization via non-adiabatic dynamics of novel UVB protective sunscreens, J. Lumin. (2021)

7321 G. Jeyanthi, C. Gnana Sambandam, Spectral profiling, Structural, Molecular Docking and ELF Elucidation of Bioactive a Molecule Benzoguanamine, J. Mol. Struct. (2021)

7322 Adebayo Adeniyi, Marilé Landman, Jeanet Conradie, Mo Fischer Carbene Complexes: A DFT Study on the Prediction of Redox Potentials, J. Electrochem. Soc. (2021)

7323 Yan Zhang, Yongsheng Yang, Ying Xue, Elucidating the mechanism and origins of selectivity on catalyst-dependent cyclization reactions to form polycyclic indolines from a theoretical study, RSC Adv., 11, 20622 (2021)

7324 Bowei Wu, Nathan A. Seifert, Sönke Oswald, et al., Rotational Spectrum and Molecular Structures of the Binary Aggregates of 1,1,1,3,3,3-Hexafluoro-2-propanol with Ne and Ar, J. Phys. Chem. A (2021)

7325 Xing Laing, Yonghui Huo, Jun Yan, et al., Development of a highly selective fluorescent probe for the rapid detection of HClO in living cells and zebrafish, New J. Chem. (2021)

7326 Ahmed Hassen Shntaif, Zahraa M. Rashi, Zaid H. Al-Sawaff, Fatma Kandemirli, Quantum Chemical Calculations on Two Compounds of Proquazone and Proquazone Type Calcites as a Calcium Sensing Receptor (CaSR) Inhibitory Profiles, Russ. J. Bioorg. Chem., 47, 777 (2021) (Multiwfn was not properly cited!)

7327 Zhuocheng Liangsu, Guoxun Ji, Xinli Sun, et al., Theoretical study on mechanism of silicon heteroatoms to improve the complexation ability of crown ethers to lithium ions. CIESC Journal, 72, 3149 (2021)

7328 Pradyumna Mazumdar, Diganta Choudhury, Gargi Borgohain, A DFT and molecular dynamics simulation study of single-walled carbon nanotube as a drug delivery system for few model nitrogen mustard drugs, J. Mol. Struct. (2021) (Multiwfn was not properly cited!)

7329 Qi Liu, Xinyue Xie, Mancheng Tang, et al., One-Pot Asymmetric Synthesis of an Aminodiol Intermediate of Florfenicol Using Engineered Transketolase and Transaminase, ACS Catal., 11, 7477 (2021) (Multiwfn was not properly cited!)

7330 Naoki Ando, Takuya Yamada, Hiroki Narita, et al., Boron-Doped Polycyclic π-Electron Systems with an Antiaromatic Borole Substructure That Forms Photoresponsive B–P Lewis Adducts, J. Am. Chem. Soc. (2021)

7331 Tian Lu, Two Simple and Reliable Metrics of Molecular Planarity: Molecular Planarity Parameter (MPP) and Span of Deviation from Plane (SDP), ChemRxiv (2021)

7332 Mahesha, K. J. Pampa, C. S. Karthik, et al., Post-synthetic modification of supramolecular assemblies of β-diketonato Cu(ii) complexes: comparing and contrasting the molecular topology by crystal structure and quantum computational studies, CrystEngComm (2021)

7333 D. Gajalakshmi, V. Tamilmani, M. Jaccob, A comprehensive investigation of structural features, electron delocalization, optoelectronic and anti-corrosion characteristics in furan oligomers by DFT/TDDFT method, Theor. Chem. Acc., 140, 81 (2021)

7334 Qingqing Zhang, Yang Liu, Xueli Jia, et al., Fluorescence turn off-on mechanism of selective chemosensor for hydrogen sulfide: A theoretical perspective, J. Mol. Liq. (2021)

7335 Chunlan Li, Wensheng Liu, Tao Luo, et al., Effect of formic-acid-to-acetic-acid ratio on the structure and spinnability of aqueous aluminium sol of alumina fibre, Ceram. Int. (2021)

7336 Xiaoting Wang, Yuchun Li, Hui Wang, et al., Which triel bond is stronger? TrHX⋯H2Y versus TrH2X⋯H2Y (Tr = Ga, In; X = F, Cl, Br, I; Y = O, S), Theor. Chem. Acc, 140, 80 (2021)

7337 Rongli Wei, Yongli Wang, Na Wang, et al., Cocrystallization Enabling Photoinduced Rotation of an Azopyridine Crystal, Cryst. Growth Des. (2021)

7338 Rui Li, Xue-Rui You, Jin-Chang Guo, Hua-Jin Zhai, Concentric Inner 2π/6σ and Outer 10π/14σ Aromaticity Underlies the Dynamic Structural Fluxionality of Planar B19– Wankel Motor Cluster, J. Phys. Chem. A (2021)

7339 Tingting Ben, Ping Wu, Hui Zou, Yilun Chen, Characterization of nitrite degradation by polyphenols in sea buckthorn (Hippophaë rhamnoides L.) by density function theory calculations, LWT, 148, 111884 (2021)

7340 Yang Yu, Yunyun Chen, Density Prediction of Ionic Liquids at Different Temperatures Using the Average Free Volume Model, ACS Omega, 6, 14869 (2021)

7341 Haydar A. Mohammad-Salim, A molecular electron density theory study of the [3 + 2] cycloaddition reaction of nitronic ester with methyl acrylate, Theor. Chem. Acc., 140, 83 (2021)

7342 Y. Liang, J.-T. Wang, L. Song, D.-Q. Dai, et al., Structural, spectroscopic and DFT theoretical studies of phospho­rescent CuIP2S-containing cuprous com­plexes, Acta Cryst., C77 (2021)

7343 Xiaotian Zhao, Wanqiu Huang, Shibo Lin, et al., Density Functional Theory Guide for an Allyl Monomer Polymerization Mechanism: Photoinduced Radical-Mediated [3 + 2] Cyclization, ACS Omega (2021)

7344 Patrycja Makoś-Chełstowska, Renáta Chromá, Vasil Andruch, Closer look into the structures of tetrabutylammonium bromide–glycerol-based deep eutectic solvents and their mixtures with water, J. Mol. Liq. (2021)

7345 Le Yang, Xiaojiao Gu, Bo Li, et al., Small Amount Makes a Big Difference: Critical (n – 1)d Valence Orbitals of Heavy Alkaline Earth Metals inside Cage Clusters, Inorg. Chem. (2021)

7346 Tanlong Xue, Yang Li, Xin Li, Benzylidene ketones as visible light radical photoinitiator: the effects of electron-donating group and co-initiator, J. Photochem. Photobiol. A (2021)

7347 Yuan-Yuan Niu, Ling-Yang Wang, Yue-Ming Yu, et al., Molecular adduct of amantadine ferulate presents a pathway for slowing in vitro/vivo releases and raising synergistic antiviral effects via dual optimization salification strategy, CrystEngComm (2021)

7348 Shang Wang, Yan Xu. Xiao-Wei Yu, Micro-Aqueous Organic System: A Neglected Model in Computational Lipase Design? Biomolecules, 11, 848 (2021)

7349 Yaqiang Li, Lijuan Liu, Qifeng Wei, et al., Highly selective separation of acetic acid and hydrochloric acid by alkylamide based on double hydrogen bond coupling mechanism, Sep. Purif. Technol. (2021)

7350 A. Syaahiran, Chee Ming Lim, Muhammad Raziq Rahimi Kooh, et al., A Theoretical Insight of Cr Dopant in Tungsten Oxide for Gas Sensor Application, Mater. Today Commun., 28, 102508 (2021)

7351 Minshu Cui, Kangping Cui, Xueyan Liu, Insights into the photocatalytic peroxymonosulfate activation over defective boron-doped carbon nitride for efficient pollutants degradation, J. Hazard. Mater., 418, 126338 (2021)

7352 Wenjun Wang, Xuesong Xu, Zijiang Yang, Photoinduced charge transfer in one-photon and two-photon absorption of C2N: Effects of edge-modified with oxygenated groups, Chem. Phys. Lett., 778, 138810 (2021)

7353 Hajar Atmani, Sofia Zazouli, Fatima Ezzahra Bakkardouch, et al., Insights into interactions of cellulose acetate and metal ions (Zn2+, Cu2+, and Ag+) in aqueous media using DFT study, Comput. Theor. Chem., 1202, 113322 (2021)

7354 Rong Yang, Yang Xiao, Xue-bing Tao, et al., Insights into complexation and enantioselectivity of uranyl-2-(2-hydroxy-3-methoxyphenyl)-9-(2-hydroxyphenyl)thiopyrano[3,2-h]thiochromene-4,7-dione with R/S-organophosphorus pesticides, Appl. Organomet. Chem. (2021)

7355 Yan-Xia Han, Chao Kong, Li-jie Hou, Pen-Ji Yan, Effect of cobalt doping on H2 generation mechanism of Mo-edge from density functional theory, Theor. Chem. Acc., 140, 76 (2021)

7356 Shuchang Luo, Wenhai Xiao, Xiaoyuan Sun, Pengfei Zheng, Regulation mechanism of the solvent coligands on the magnetic properties of azido-Cu(II) complexes by mixed carboxylate/alkanols ligands: A theoretical exploration, Polyhedron, 205, 115312 (2021)

7357 Pan-Pan Zhou, Da-Gang Zhou, Mechanisms of Diels-Alder reactions between pyridines and dienophiles: A DFT investigation, J. Phys. Org. Chem. (2021)

7358 Dolores García-Toral, Raúl Mendoza Báez, Jonatan I. Sánchez S, et al., Encapsulation of Pollutant Gaseous Molecules by Adsorption on Boron Nitride Nanotubes: A Quantum Chemistry Study, ACS Omega, 6, 14824 (2021)

7359 Yi-Feng Chen, Sheng Su, Chun-Xi Zhang, Experimental and DFT research on role of sodium in NO reduction on char surface under H2O/Ar atmosphere, Fuel, 302, 121105 (2021)

7360 Rinnu Sara Saji, Johanan Christian Prasana, S. Muthu, Jacob George, Experimental and theoretical spectroscopic (FT-IR, FT-Raman, UV-VIS)analysis, natural bonding orbitals and molecular docking studies on2-bromo-6-methoxynaphthalene: A potential anti-cancer drug, Heliyon, 7, e07213 (2021)

7361 Gaber A. M. Mersal, Mohamed M. Ibrahim, Mohammed A. Amin, et al., Facile Charge Transfer between Barbituric Acid and Chloranilic Acid over g-C3N4: Synthesis, Characterization and DFT Study, Crystals, 11, 636 (2021)

7362 Yanbo Pei, Menglin Li, Wei Li, et al., Cr(VI) removal by cellulose-based composite adsorbent with a double-network structure, Colloid. Surf. A, 625, 126963 (2021)

7363 Ranita Pal, Pratim Chattaraj, Possible Effect of Fluxionality of a Cavitand on its Catalytic Activity through Confinement, Phys. Chem. Chem. Phys. (2021)

7364 Jiaqi Hu, Fumin Wang, Yongwang Li, et al., Enhanced catalytic performance of oxidized Ru supported on N-doped mesoporous carbon for acetylene hydrochlorination, Appl. Catal. A, 623, 118236 (2021)

7365 Guocai Tian, Kaitao Yuan, Adsorption and inhibition behavior of imidazolium tetrafluoroborate derivatives as green corrosion inhibitors for carbon steel, J. Mol. Model., 27, 195 (2021) (Multiwfn was not properly cited!)

7366 Xiao Yang, Pengcheng Zhao, Zhonggui Xie, et al., Selective determination of epinephrine using electrochemical sensor based on ordered mesoporous carbon / nickel oxide nanocomposite, Talanta, 233, 122545 (2021)

7367 Haoshen Ma, Jiaxiang Liu, Haiming Hua, et al., Facile Fabrication of Functionalized Separators for Lithium-Ion Batteries with Ionic Conduction Path Modifications via the γ-Ray Co-irradiation Grafting Process, ACS Appl. Mater. Interfaces (2021)

7368 Qing Yang Li, Song Guo Xi, Yan Fei Hu, et al., Probing the structural and electronic properties of neutral and anionic strontium-doped magnesium clusters, Comput. Mater. Sci. (2021)

7369 Jinfeng Zhao, Zijing Li, Bing Jin, Uncovering photo-induced hydrogen bonding interaction and proton transfer mechanism for the novel salicylaldehyde azine derivative with para-position electrophilic cyano group, J. Lumin., 238, 118231 (2021)

7370 Na Hou, Ran Feng, Xiao Hui Fang, et al., Tuning electronic and nonlinear optical properties of black phosphorus quantum dots through introducing electron-donating/withdrawing molecules (TTF/TCNQ), New J. Chem. (2021)

7371 Lihan Zhu, Hui Yang, Ming Wah Wong, Asymmetric Nucleophilic Allylation of α-Chloro Glycinate via Squaramide Anion-Abstraction Catalysis: SN1 or SN2 Mechanism, or Both? J. Org. Chem. (2021)

7372 Jordan Lapp, Steve Scheiner, Proximity Effects of Substituents on Halogen Bond Strength, J. Phys. Chem. A (2021)

7373 Hua Qiang, Fengyun Wang, Mingzhu Xia, et al., The removal of benzothiazole by combined inorgano-organo-montmorillonite modified with hydroxyl iron pillar and cationic panthenol intercalation: experimental study and Multiwfn wavefunction analysis, Coll. Surf. A (2021)

7374 Yanru Zhang, Mingzhu Xia, Fengyun Wang, Jianzhe Ma, Experimental and theoretical study on the adsorption mechanism of Amino trimethylphosphate (ATMP) functionalized hydroxyapatite on Pb (II) and Cd (II), Coll. Surf. A (2021)

7375 Zhuang-Zhuang Chen, Yun-Hu Deng, Ting Zhang, et al., A novel bifunctional-group salamo-like multi-purpose dye probe based on ESIPT and RAHB effect: Distinction of cyanide and hydrazine through optical signal differential protocol, Spectrochim. Acta A (2021) (Multiwfn was not properly cited!)

7376 Li-Juan Yu, Michelle L. Coote, Electrostatic Switching of Stereoselectivity in Aldol Reactions, J. Org. Chem. (2021)

7377 Chandini KM, Fares Hezam Al-Ostoot, Eman E. Shehata, Synthesis, crystal structure, Hirshfeld surface analysis, DFT calculations, 3D energy frameworks studies of Schiff base derivative 2,2′-((1Z,1′Z)-(1,2-phenylene bis(azanylylidene)) bis(methanylylidene)) diphenol, J. Mol. Struct. (2021)

7378 José G. Parra, Peter Iza, Computational Theoretical study of reaction path of the unimolecular decomposition of malonic acid in the gas phase using the neb method, LatinXChem (2020)

7379 Maksym Fizer, Oksana Fizer, Theoretical study on charge distribution in cetylpyridinium cationic surfactant, J. Mol. Model., 27, 203 (2021)

7380 Ofelia Hernández-Negrete, Rogerio R. Sotelo-Mundo, Hilda E. Esparza-Ponce, Javier Hernández-Paredes, Molecular structure, covalent and non-covalent interactions of an oxaborol derivative (L-PRO2F3PBA): FTIR, X-ray diffraction and QTAIM approach, J. Mol. Struct. (2021)

7381 Mariya Petrovna Sandu, Mikhail Andreevich Kovtunov, Vladimir S. Baturin, Irina Kurzina, Artem R. Oganov, Influence of Pd:Bi ratio on Pd-Bi/Al2O3 catalysts: structure, surface and activity in glucose oxidation, Phys. Chem. Chem. Phys. (2021)

7382 Fan Liu, Yao Shen, Li Shen, et al., Sustainable Ionic Liquid Organic Solution with Efficient Recyclability and Low Regeneration Energy Consumption for CO2 Capture, Sep. Purif. Technol. (2021)

7383 Huibing Liu, Xinchen Xu, Haoxiang Xu, et al., Dual active site tandem catalysis of metal hydroxyl oxides and single atoms for boosting oxygen evolution reaction, Appl. Catal. B, 297, 120451 (2021)

7384 Ying Zhang, Zhao Zheng, Yitao Si, et al., Structural, Electronic, and Nonlinear Optical Properties of C66H4 and C70Cl6 Encapsulating Li and F Atoms, ACS Omega (2021)

7385 Yuanchao Li, Wenyuan Zhang, Xin Li, Yanling Xu, Boosting the photoelectric conversion efficiency of DSSCs through graphene quantum dots: Insights from theoretical study, Mater. Chem. Front. (2021)

7386 Xueyu Wang, Yaoyao Wei, Heng Zhang, et al., Understanding the properties of methyl vinyl ketone and methacrolein at the air-water interface: Adsorption, heterogeneous reaction and environmental impact analysis, Chemosphere (2021)

7387 Ambika Chopra, Aysha Fatima, Sanjay Kumar Srivastava, et al., N-[4-(phenyl telluro) butyl] phthalimide: Synthesis, spectral characterization, DFT studies and its complexes with mercury salts, J. Mol. Struct. (2021)

7388 Payam Kalhor, Ommolbanin Yarivand, Kumars Seifpanahi-Shabani, Quantum chemical calculations on dissolution of dimethylformamide in ethaline, J. Mol. Graph. Model. (2021)

7389 Narissa Kanlayakan, Nawee Kungwan, Molecular Design of Amino-type Hydrogen-Bonding Molecules for Excited-State Intramolecular Proton Transfer (ESIPT)-based Fluorescent Probe using TD-DFT Approach, New J. Chem. (2021)

7390 Qing Sun, Shuai Wang, Xin Ma, Hong Zhong, Desulfurization in high-sulfur bauxite with a novel thioether-containing hydroxamic acid: Flotation behavior and separation mechanism, Sep. Purif. Technol., 275, 119147 (2021)

7391 Sergey Ketkov, Elena Rychagova, Ralf Kather, Jens Beckmann, Pnictogen effects on the electronic interactions in the Lewis pair complexes Ph3EB(C6F5)3 (E = P, As, Sb), J. Organomet. Chem. (2021)

7392 Hong_yi Pan, Zelin Wang, Siming Nie, et al., Novel Green Three-Constituent Natural Deep Eutectic Solvent Enhances Biomass Extraction from Acanthopanax senticosus and the Extraction Mechanism, ACS Sustainable Chem. Eng. (2021)

7393 Xiangxiang Meng, Min Wang, Changwei Hu, Zhishan Su, Asymmetric [2 + 2] cycloaddition of isatin with ketene catalyzed by N, N'-dioxide-Sc(III) complex: Mechanism and selectivity, Mol. Catal., 510, 111657 (2021)

7394 Sandhya Savita, Aysha Fatima, Km.Garima, et al., Experimental spectroscopic, Quantum computational, Hirshfeld surface and molecular docking studies on 3-Pyridinepropionic acid, J. Mol. Struct. (2021)

7395 Maria G. Khrenova, Vladimir G. Tsirelson, Alexander V. Nemukhin, Computational Characterization of the Substrate Activation in the Active Site of SARS-CoV-2 Main Protease, Supercomputing Frontiers and Innovations (2020)

7396 Moses M. Edim, Hitler Louis, Emmanuel A. Bisong, et al., Electronic structure theory study of the reactivity and structural molecular properties of halo-substituted (F, Cl, Br) and heteroatom (N, O, S) doped cyclobutane, Phys. Sci. Rev. (2021)

7397 Rui Li, Jiahao Liu, Xu Zheng, Qing Peng, Achieve 100% transmission via grafting hydroxyl groups on CNT nanomotors, Curr. Appl. Phys., 29, 59 (2021)

7398 Utsav Garg, Yasser Azim, Mahboob Alam, In acid-aminopyrimidine continuum: experimental and computational studies of furan tetracarboxylate-2-aminopyrimidinium salt, RSC Adv., 11, 21463 (2021)

7399 Emmanuel A. Bisong, Hitler Louis, Tomsmith O. Unimuke, et al., Theoretical investigation of the stability, reactivity, and the interaction of methyl-substituted peridinium-based ionic liquids, Phys. Sci. Rev. (2021) (Multiwfn was not properly cited!)

7400 Sanhita V.Patil, Shridhar P.Gejji, Vrashali S.Kalyani, Dipalee D.Malkhede, Hydroxycoumarin encapsulated sulfonatothiacalix[4]arene: 1H NMR, Steady state Fluorescence and Theory, J. Mol. Liq. (2021)

7401 Lan Yi, Jie Feng, Mario Gauthier, Wen-Ying Li, Effect of the addition of deep eutectic solvent to the anthracene separation, J. Mol. Liq. (2021)

7402 Mengyao Tang, Qiaonan Zhu, Pengfei Hu, et al., Ultrafast Rechargeable Aqueous Zinc-Ion Batteries Based on Stable Radical Chemistry, Adv. Funct. Mater. (2021)

7403 Arumugam Vignesh, Qiuyue Zhang, Abbas Ahmad Khan, et al., Exploring an aggregation induced emission behaviour of neutral iridium complexes consisting of salicylaldimine ligand with dibenzosuberane core, J. Organomet. Chem. (2021)

7404 Ze-Lin Zhu, Ji-Hua Tan, Wen-Cheng Chen, et al., High Performance NIR OLEDs with Low Efficiency Roll-Off by Leveraging Os(II) Phosphors and Exciplex Co-Host, Adv. Funct. Mater. (2021)

7405 Zisheng Zhang, Yang-Gang Wang, Molecular Design of Dispersed Nickel Phthalocyanine@Nanocarbon Hybrid Catalyst for Active and Stable Electroreduction of CO2, J. Phys. Chem. C (2021)

7406 Meenakshi Bhatia, Ashwani Kumar, Vikas Kumar, Sunita Devi, Development of Ketoprofen-p-Aminobenzoic Acid Co-Crystal: Formulation, Characterization, Optimization and Evaluation, ResearchSquare (2021)

7407 Labanya Bhattacharya, Gautomi Gogoi, Sagar Sharma, Promising small molecule Pechmann dye analogue donors with low interfacial charge recombination for photovoltaic application: A DFT study, Mater. Today Commun. (2021)

7408 Beibei Lu, Yiyang Bo, Mingjie Yi, et al., Enhancing the Solubility and Transdermal Delivery of Drugs Using Ionic Liquid-In-Oil Microemulsions, Adv. Funct. Mater. (2021)

7409 Yanhui Yang, Jienan Pan, Quanlin Hou, et al., Stress degradation mechanism of coal macromolecular structure: Insights from molecular dynamics simulation and quantum chemistry calculations, Fuel, 303, 121258 (2021)

7410 Mikhail A. Bondarenko, Alexander S. Novikov, Taisiya S. Sukhikh, et al., Mono- and binuclear Cu (II) 3,5-diiodosalicylates: structures and features of non-covalent interactions in crystalline state, J. Mol. Struct. (2021)

7411 Lijing Gong, Cheng Ma, Jian Zhang, et al., Optical and NLO properties of zigzag carbon nanobelt compounds, J. Mol. Struct. (2021)

7412 Oksana Fizer, Maksym Fizer, Vasyl Sidey, Quantum chemical insight on the uranyl benzoates association with cetylpyridinium, J. Radioanal. Nuc. Chem. (2021)

7413 Jianyu Zhu, Qiang Li, Xuezhi Yu, et al., Synthesis of hapten, production of monoclonal antibody, and development of immunoassay for ribavirin detection in chicken, Food Sci. (2021) (Multiwfn was not properly cited!)

7414 Peng-Bo Jin, Qian-Cheng Luo, Yuan-Qi Zhai, et al., A Study of Cation-Dependent Inverse Hydrogen Bonds and Magnetic Exchange-Couplings in Lanthanacarborane Complexes, iScience (2021)

7415 Shideng Yuan, Hua Zhang, Yuxi Wang, et al., Atomistic insights into heterogeneous reaction of hydrogen peroxide on alumina particles: Combining DFT calculation and ReaxFF molecular dynamics simulations, Coll. Surf. A (2021)

7416 Liangjie Wang, Juan Li, Luyao Cheng, et al., Application of hard and soft acid base theory to uncover the destructiveness of Lewis bases to UiO-66 type metal organic frameworks in aqueous solutions, J. Mater. Chem. A (2021)

7417 An-jiang Tang, Qi-shan Huan, Shi-yun Tang, et al., Chemical structure stabilities of a SixFy (x ≤ 6, y ≤ 12) series, RSC Adv., 11, 21832 (2021)

7418 Seema Shukla, Anubha Srivastava, Poonam Tandon, et al., Structural properties of a novel heterocyclic chalcones derivative, (E)-3-(5-methyl furan-2-yl)-1-phenyl prop-2-en-1-one: a spectroscopic and DFT perception, J. Mol. Struct. (2021)

7419 Mahdi Abbasi, Ebrahim Nemati-Kande, Enhancing the reactivity of carbon-nanotube for carbon monoxide detection by mono- and co-doping of boron and nitrogen heteroatoms: A DFT and TD-DFT study, J. Phys. Chem. Solids, 158, 110230 (2021)

7420 Ke Niu, Feng Yang, Théophile Gaudin, et al., Theoretical Study of Effects of Solvents, Ligands, and Anions on Separation of Trivalent Lanthanides and Actinides, Inorg. Chem. (2021)

7421 Qi Sun, Ning Ding, Chaofeng Zhao, et al., Positional isomerism for strengthening intermolecular interactions: Toward monocyclic nitramino oxadiazoles with enhanced densities and energies, Chem. Eng. J., 427, 130912 (2021)

7422 Tarun Chaudhary, Manoj Kumar Chaudhary, Bhawani Datt Joshi, Topological and Reactivity Descriptor of Carisoprodol from DFT and Molecular Docking Approach, J. Inst. Sci. Technol. (2021)

7423 G. Golding Sheeba, D. Usha, M. Amalanathan, M. Sony Michael Mary, H. MarshanRobert, Molecular structure, vibrational spectroscopic, frontier molecular orbital and natural bond orbital analysis of anti-cancer drug 6-chloro-3- pyridine carbonitrile, Spectrosc. Lett. (2021)

7424 Manjusha Prabakaran, Johanan Christian Prasana, Molecular docking studies, natural bond orbital, charge transfer excitation, NLO, ELF, LOL, and drug likeness analysis on Cefixime: a potential anti-bacterial effective, Science Academique (2021)

7425 Agung B. Pambudi, Arif Priyangga, Djoko Hartanto, Lukman Atmaja, Intramolecular hydrogen bond and vibrational spectroscopic study of cellulose oligosaccharide using density functional theory, AIP Conf. Proceed., 2349, 020046 (2021)

7426 Chunyuan Bai, Hongfei Li, Zun Xie, et al., Au12@Au30: Core-Shell Molecule Constituted of an Icosahedron and an Icosidodecahedron, Arxiv (2021)

7427 Gaber M.Mersal, I.S.Yahia, Hamdy S.El-Sheshtawy, Lone pair Halogen (X2)…π Interactions Stabilizes Molecular Halogens (X2=I2, Br2, Cl2, and F2) on Reduced Graphene Oxide surface: Structural, Solvent Effect and optical properties, J. Mol. Struct. (2021)

7428 Lingfeng He, Xinzhu Wang, Shuohao Li, et al., Role of Graphite Felt Electrode and Electron Delocalization of Cinnamate Ester in Electrochemical Hydrogenation Reaction, J. Phys. Chem. C (2021)

7429 Tabish Jadoon, Faizan Ullah, Tariq Mahmood, Khurshid Ayub, Silver cluster decorated graphene nanoflakes for selective and accurate detection of nitroaniline isomers; DFT calculations, Mater. Sci. Semicond. Proc., 134, 106023 (2021)

7430 Hong-Lei Xu, Nikolay V. Tkachenko, Alvaro Muñoz-Castro, et al., [Sn8]6−-Bridged Mixed-Valence ZnI/ZnII in {[K2ZnSn8(ZnMes)]2}4− Inverse Sandwich-Type Cluster Supported by a ZnI−ZnI Bond, Angew. Chem. Int. Ed. (2021) (Multiwfn was not properly cited!)

7431 Rahul Suresh, V S Anithaa, R Shankar, Vijayakumar Subramaniam, A first principle study of heme molecule as an active adsorbent for halogenated hydrocarbons, J. Mol. Model., 27, 209 (2021)

7432 Yanfei Yan, Xu Zhou, Sirui Feng, et al., Direct Current Electricity Generation from Dynamic Polarized Water–Semiconductor Interface, J. Phys. Chem. C (2021)

7433 Zhendong Li, Yunlin Liu, Xiaomeng Li, et al., Theoretical Investigation of the Nature of π(B≡B)•••M Interaction in Coinage Metal π-Diborene Complexes, New J. Chem. (2021)

7434 Evgenii Titov, On the low-lying electronically excited states of azobenzene dimers: Transition density matrix analysis, Preprints (2021)

7435 Manjunatha B, Yadav D. Bodke, Sandeep kumar Jain R, Lohith T.N, Sridhar, Novel Isoxazolone Based Azo Dyes: Synthesis, Characterization, Computational, Solvatochromic UV-Vis Absorption and Biological Studies, J. Mol. Struct., 1244, 130933 (2021)

7436 Xiumin Liu, Yutai Qi, Shenhan Pu, et al., Sensing mechanism of a new fluorescent probe for hydrogen sulfide: photoinduced electron transfer and invalidity of excited-state intramolecular proton transfer, RSC Adv., 11, 22214 (2021)

7437 Alexey S.Kubasov, Evgeniy S. Turishev, Ivan V. Novikov, et al., Theoretical and experimental comparison of the reactivity of the closo-decaborate and closo-dodecaborate anions and their mono-S-substituted derivatives, Polyhedron (2021)

7438 Xiaoli Qin, Jinfeng Zhong, Yonghua Wang, A mutant T1 lipase homology modeling, and its molecular docking and molecular dynamics simulation with fatty acids, J. Biotechnol., 337, 24 (2021)

7439 Fizer M.M., Fizer O.I., Slivka M.V., Kryvoviaz A.O., Sidey V.I., THEORETICAL INVESTIGATION OF CHARGE TRASFER EFFECT IN 3-METHYLTHIO-4-PHENYL-5-PHENYLAMINO-1,2,4-TRIAZOL-1-IUM HEXABROMOTELLURATE, Sci. Bull. Uzhh. Univ. Ser. Chem., 45, 65 (2021)

7440 Haijie Ben, Yong Liu, Xiao Liu, et al., Diffusion-Controlled Z-Scheme-Steered Charge Separation across PDI/BiOI Heterointerface for Ultraviolet, Visible, and Infrared Light-Driven Photocatalysis, Adv. Funct. Mater. (2021)

7441 Hitler Louis, Obieze C. Enudi, Joseph O. Odey, et al., Synthesis, characterization, DFT, and TD-DFT studies of (E)-5-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-diylbis(hydrogen sulfite), SN Appl. Sci., 3, 712 (2021)

7442 M. A. Bondarenko, A. S. Novikov, S. A. Adonin, Mononuclear Zn(II) 3,5-Diiodosalicylate Complex with 3-Chloropyridine: Synthesis and Features of Non-Covalent Interactions in the Solid State, Russ. J. Inorg. Chem., 66, 814 (2021)

7443 Yan Cao, Afrasyab Khan, Elham Tazikeh-Lemeski, et al., Modeling and simulation of external electric field application for diisopropyl methylphosphonate sensing through B12N12 fullerene, J. Mol. Liq. (2021) (Multiwfn was not properly cited!)

7444 Su Xue, Jipeng Xu, You Han, et al., Solvent−Antisolvent Competitive Interactions Mediate Imidacloprid Polymorphs in Antisolvent Crystallization, Cryst. Growth Des. (2021)

7445 Zongyao Zhou, Dong Guo, Digambar B. Shinde, et al., Precise Sub-Angstrom Ion Separation Using Conjugated Microporous Polymer Membranes, ACS Nano (2021) (Multiwfn was not properly cited!)

7446 Xiang Chen, Nan Yao, Bo-Shen Zeng, Qiang Zhang, Ion–solvent chemistry in lithium battery electrolytes: From mono-solvent to multi-solvent complexes, Fund. Res. (2021)

7447 Huta Raj Banjade, Deepika, Santanab Giri, et al., Role of Size and Composition on the Design of Superalkalis, J. Phys. Chem. A (2021)

7448 Ramesh Kheirabadi, Mohammad Vakili, Computational modeling in enhanced CO2 and C2H2 capture on chalcogen atom (Se, Te)-decorated graphene: structural and mechanistic aspects, J. Iran. Chem. Soc. (2021)

7449 Min Shao, Muhan Chen, Mei Fan, et al., Microemulsion system constructed with a new cyano-functionalized ionic liquid for the extraction of Pd(II) and preparation of palladium nanoparticles, Sep. Purif. Technol. (2021)

7450 Wenjie Fu, Guang-Jie Xia, Yixiang Zhang, et al., Using General Computational Chemistry Strategy to Unravel the Reactivity of Emerging Pollutants: an Example of Sulfonamide Chlorination, Water Res. (2021)

7451 Tao Zhang, Jianchao Xi, Shuilai Qiu, et al., Facilely Produced Highly Adhered, Low Thermal Conductivity and Non-combustible Coatings for Fire Safety, J. Coll. Interf. Sci. (2021)

7452 Zhixing Wu, Sensen Shi, Guoxiong Zhan, et al., Ionic liquid screening for dichloromethane absorption by multi-scale simulations, Sep. Purif. Technol. (2021)

7453 Charles Immanuel David, Gunasekaran Prabakaran, Kaveri Sundaram, et al., Rhodanine-based fluorometric sequential monitoring of silver (I) and iodide ions: Experiment, DFT calculation and multifarious applications, J. Harzard. Mater. (2021)

7454 Mohammad Khavani, Mohammad Izadyar, Sajad Samadian, QM/MD Study on the Ability of Phosphorene for Selective Detection of Amino acids, J. Mol. Liq. (2021)

7455 Yue Zhang, Gui-Yuan Wu, Hui Liu, et al., Donor-acceptor based two-dimensional covalent organic frameworks for near-infrared photothermal conversion, Mater. Chem. Front. (2021)

7456 Xu Zhao, Xinke Zhang, Xiaoming He, et al., Acetylation of Malvidin-3-O-glucoside Impedes Intermolecular Copigmentation: Experimental and Theoretical Investigations, J. Agric. Food Chem. (2021)

7457 Mohammed Arab Ait Tayeb, Noureddine Tchouar, François Alexandre, Abdenacer Idrissi, Effect of the mixture composition of C4mimBF4/acetonitrile on the charge transfer in Coumarin 153: DFT and TD-DFT analysis, J. Mol. Liq. (2021)

7458 Zhi-Ping Yan, Ting-Ting Liu, Ruixia Wu, et al., Chiral Thermally Activated Delayed Fluorescence Materials Based on R/S-N2,N2′-Diphenyl-[1,1′-binaphthalene]-2,2′-diamine Donor with Narrow Emission Spectra for Highly Efficient Circularly Polarized Electroluminescence, Adv. Funct. Mater. (2021)

7459 MOHSEN DOUST MOHAMMADI, HEWA Y ABDULLAH, GEORGE BISKOS, SOMNATH BHOWMICK, Enhancing the absorption of 1-chloro-1,2,2,2-tetrafluoroethane on carbon nanotubes: an ab initio study, Bull. Mater. Sci., 44, 198 (2021)

7460 Qilei Liu, Yinke Jiang, Lei Zhang, Jian Du, A computational toolbox for molecular property prediction based on quantum mechanics and quantitative structure-property relationship, Front. Chem. Sci. Eng. (2021)

7461 Qiangwen Fan, Longwei Zhu, Xuhuai Li, et al., Visible-Light Photocatalytic Selective Oxidation of Amine and Sulfide with CsPbBr3 as Photocatalyst, New J. Chem. (2021)

7462 Hong Fang, Deepika Deepika, Puru Jena, Binding of noble gas atoms by superhalogens, J. Chem. Phys., 155, 014304 (2021)

7463 Elaheh Hosseinzadeh, Akbar Heydari, An in-depth DFT insight into the mechanism of NHC-catalyzed generation of p-quinodimethanes: Investigation the role of NHC and different substituents on ε-functionalization, Comput. Theor. Chem., 1203, 113350 (2021)

7464 Xinyu Lu, Kai-hang Ye, Siqi Zhang, et al., Amorphous type FeOOH modified defective BiVO4 photoanodes for photoelectrochemical water oxidation, Chem. Eng. J. (2021)

7465 Saravanan Kandasamy, Chitra Loganathan, Penislusshiyan Sakayanathan, et al., In silico, theoretical biointerface analysis and in vitro kinetic analysis of amine compounds interaction with acetylcholinesterase and butyrylcholinesterase, Int. J. Biol. Macromol. (2021)

7466 Xinmiao Liu, Li Sheng, Catalytic Decomposition of N2O on Iron-embedded C2N Monolayer: A DFT Study, Mater. Today Commun. (2021)

7467 Rahana Ameen, P.M. Fasila, A.R. Biju, Theoretical studies of azete based high energy density materials with trinitromethane functional group, Comput. Theor. Chem., 1203, 113346 (2021)

7468 Luis R. Domingo, Mar Ríos-Gutiérrez, María José Aurell, Unveiling the Regioselectivity in Electrophilic Aromatic Substitution Reactions of Deactivated Benzenes through Molecular Electron Density Theory, New J. Chem. (2021)

7469 Jianhua Sha, Lulu Li, Zexiu An, et al., Diametrically opposite effect of Cu2+ on sulfamerazine and ciprofloxacin adsorption-photodegradation in g-C3N4/visible light system: behavior and mechanism study, Chem. Eng. J. (2021)

7470 Y. Mezari, L. Nouar, F. Madi, et al., Theoretical investigation of inclusion complex of 2-methyl mercapto phenothiazine with hydroxy propyl β-cyclodextrin by DFT approaches, Bulg. Chem. Commun., 53, 196 (2021)

7471 Rebecca Rowe, Kevin R. J. Lovelock, Patricia A. Hunt, Bi(III) halometallate ionic liquids: Interactions and speciation, J. Chem. Phys., 155, 014501 (2021)

7472 Linyang Dan, Kai Zhang, Zhengyong Huang, et al., Molecular-level evaluation of ionic transport under external electric fields in biological dielectric liquids, J. Mol. Liq. (2021)

7473 Emmanuel Aubert, EmmanuelWenger, Paola Peluso. Victor Mamane, Convenient Access to Functionalized Non-Symmetrical Atropisomeric 4,4′-Bipyridines, Compounds, 1, 58, (2021)

7474 Ruize Sun, Biao Fu, Guangqian Luo, et al., Theoretical research on mercury-laden halogenated activated carbon adsorbent bonding nature, Chem. Eng. J. (2021)

7475 Mohammed A. Jabed, Julia Zhao, Dmitri Kilin, Tao Yu, Understanding of Light Absorption Properties of the N-Doped Graphene Oxide Quantum Dot with TD-DFT, J. Phys. Chem. C (2021)

7476 Yuan Feng, Jizhen Zhu, Sixu Wang, et al., Theoretical and Experimental Study of 3-Pentanol Autoignition: Ab Initio Calculation, Shock Tube Experiments, and Kinetic Modeling, J. Phys. Chem. A (2021)

7477 S.Soumya, I. HubertJoe, A combined experimental and quantum chemical study on molecular structure, spectroscopic properties and biological activity of anti-inflammatory Glucocorticosteroid drug, Dexamethasone, J. Mol. Struct. (2021)

7478 Bahram Ghanbari, Morteza Zarepour-jevinani, Amir Hossein Mohammadzadeh, Robust fluorogenic non-porphyrin interaction of Zn(II) and Hg(II) naphthadiaza-crown macrocyclic complexes with C60: Spectroscopic and dispersion-corrected DFT study, J. Photochem. Photobiol. A, 418, 113414 (2021)

7479 Xue Yang, Haiqian Zhao, Zhibin Qu, et al., The effect of oxygen-containing functional groups on formaldehyde adsorption in solution on carbon surface: A density functional theory study, J. Environ. Chem. Eng., 9, 105987 (2021)

7480 Saparya Chattaraj, Arunasis Bhattacharyya, Biswajit Sadhu, Role of ‘O’ Substitution in Expanded Porphyrins on Uranyl Complexation: Orbital and density based analyses, ChemRxiv (2021)

7481 Guoqing Ren, Jikai Sun, Shengliang Zhai, et al, Ambient Conversion of Carbon Dioxide into Liquid Fuel by aHeterogeneous Synergetic Dual Single-Atom Catalyst, ChemRxiv (2021)

7482 Ryo Nagata, Exciton harvesting and multiplication in near-infrared organic light-emitting diodes, PhD dissertation of Kyushu Universit (2020)

7483 Lan-Qin Chai, Xiao-Fang Zhang, Li-Jian Tang, Crystallographic, spectroscopic, TD/DFT calculations and Hirshfeld surface analysis of cadmium(II) coordination polymer containing pyridine ring, J. Mol. Struct. (2021)

7484 Ling Zhu, Lin Zhang, Zuoyin Yang, et al., Theoretical Study on the Hydroboration of α,β-Unsaturated Carbonyl Compounds Catalyzed by Metal-Free Complex and Subsequent C−C Coupling with Acetonitrile, New J. Chem. (2021)

7485 Seyed Mojtaba Mashmoul Moghadam, samie salehi, Mojtaba Tarin, et al., Synthesis, characterization, theoretical studies and cellular cytotoxicity effects of nickel (II) complexes with 3-hydroxyflavene, deferiprone, and maltol chelating ligands, J. Appl. Chem., 16, 139 (2021)

7486 Jianghua Wu, Songwen Xiao, Tianzu Yang, et al., Selective Recognition Mechanism of Lanthanum(Ⅲ) by 1,7-diaza 15 Crown 5 Ether, Mining and Metallurgical Engineering, 41, 79 (2021)

7487 Levie Mweene, Govinda Prasad Khanal, Claude Nambaje, Experimental study on the separation of quartz from pyrite using alginate as a selective depressant substantiated by theoretical analysis on intermolecular bonding, Sep. Purif. Technol. (2021)

7488 Rui Zhang, Ying Xia, Guangbin Dong, Intermolecular [5+2] Annulation between 1-Indanones and Internal Alkynes by Rh-catalyzed C−C Activation, Angew. Chem. Int. Ed. (2021)

7489 Rimsha Mehmood, Vyshnavi Vennelakanti, Heather J. Kulik, Revealing Substrate Positioning Dynamics in Non-heme Fe(II)/αKG-dependent Halogenases Through Spectroscopically Guided Simulation, ChemRxiv (2021)

7490 Jiake Fan, Baoyun Ye, Chongwei An, Jingyu Wang, Theoretical calculation on the interaction mechanism between 2,6‐diamino‐3,5‐dinitropyrazine‐1‐oxide and ammonium perchlorate, J. Energ. Mater. (2021)

7491 Sumayya Pottachola, Arifa Kaniyantavida, Muraleedharan Karuvanthodiyil, DFT Study of Structure and Radical Scavenging Activity of Natural Pigment Delphinidin and Derivatives, in Density Functional Theory - Recent Advances, New Perspectives and Applications (2021)

7492 Neha Agarwal, Indresh Kumar, Nazia Siddiqui, Saleem Javed, Experimental spectroscopic and Quantum computational analysis of pyridine-2,6-dicarboxalic acid with Molecular docking studies, J. Mol. Struct. (2021)

7493 Xiao-Bo Li, Qun-Yan Wu, Cong-Zhi Wang, et al., Theoretical Insights into the Reduction Mechanism of Np(VI) with Phenylhydrazine, J. Phys. Chem. A (2021)

7494 Ferdinand L. Kiss, Brian P. Corbet, Nadja A. Simeth, Predicting the substituent effects in the optical and electrochemical properties of N,N′‑substituted isoindigos, Photochem. Photobiol. Sci. (2021)

7495 Mohsen Doust Mohammadi, Hewa Y. Abdullah, Somnath Bhowmick, George Biskos, A comprehensive investigation of the intermolecular interactions between CH2N2 and X12Y12 (X = B, Al, Ga; Y = N, P, As) nanocages, Can. J. Chem. (2021)

7496 Muraledharan Shyama, Senthilkumar Lakshmipathi, Adsorption properties of amino acid-based ionic liquids (AAILs) on edge fluorinated graphene surface – a DFT study, Mol. Simulat. (2021)

7497 Mohammad Ghashghaee, Hassan Arabi, Mehdi Ghambarian, Molecular-level insights into adsorption of a novel silyl ester donor on essential MgCl2 facets of supported Ziegler–Natta catalysts, J. Phys. Chem. Solids (2021)

7498 Xin Lei, Hanyu Zhang, Yuhan Jia, Zhixun Luo, Gas-Phase Synthesis of Superatomic Nb11O15–, Phys. Chem. Chem. Phys. (2021)

7499 Alvina Rasool, Saba Zahid, Rao Aqil Shehzad, et al., Designing of benzodithiophene (BDT) based non-fullerene small molecules with favorable optoelectronic properties for proficient organic solar cells, Comput. Theor. Chem. (2021)

7500 Zhengrun Chen, Yasen Dai, Shuxiu Chi, et al., Analysis and intensification of energy saving process for separation of azeotrope by ionic liquid extractive distillation based on molecular dynamics simulation, Sep. Purif. Technol. (2021)

7501 Yakubu S. Seidu, H. A. Roy, M. T. Rodgers, Influence of 5-Methylation and the 2′- and 3′-Hydroxy Substituents on the Base Pairing Energies of Protonated Cytidine Nucleoside Analogue Base Pairs: Implications for the Stabilities of i-Motif Structures, J. Phys. Chem. A (2021)

7502 Maria G. Khrenova, Bella L. Grigorenko, Alexander V. Nemukhin, Molecular Modeling Reveals the Mechanism of Ran-RanGAP-Catalyzed Guanosine Triphosphate Hydrolysis without an Arginine Finger, ACS Catal., 11, 8985 (2021)

7503 Yang Liu, Cong-Zhi Wang, Qun-Yan Wu, et al., Theoretical Insights into Transplutonium Element Separation with Electronically Modulated Phenanthroline-Derived Bis-Triazine Ligands, Inorg. Chem. (2021)

7504 Cheng Zhang, Xihao Pan, Hanyu Deng, et al., Tetraphenylethylene-cholesterol conjugates as sensitive aggregation-induced emission probe for selective detection of explosive FOX-7, J. Lumin., 238, 118318 (2021)

7505 Hongquan Fu, Kuntao Huang, Guangxing Yang, et al., Understanding the Catalytic Sites in Porous Hexagonal Boron Nitride for the Epoxidation of Styrene, ACS Catal., 11, 8872 (2021)

7506 Zixian Li, Zhe Tang, Wenzhi Li, et al., Substituents effect on the methanol-assisted excited-state intermolecular proton transfer of 7-Aminoquinoline: A theoretical study, J. Mol. Liq. (2021)


7508 Mengdi Guo, Ben Huang, Qiuhao Yi, Zhixun Luo, Gas-Phase Synthesis and Deposition of Metal-bipyridine Complex [M-bpy1-2]+ (M=Ag, Cu) with Conformation Transition, Phys. Chem. Chem. Phys. (2021)

7509 Obieze C.Enudi, Hitler Louis, Moses M. Edim, et al., Understanding the Aqueous Chemistry of Quinoline and the Diazanaphthalenes: Insight from DFT Study, Heliyon (2021)

7510 Jin-Ting Ye, Yongqing Qiu, The Inspiration and Challenge for Through-Space Charge Transfer Architecture: From Thermally Activated Delayed Fluorescence to Nonlinear Optical Properties, Phys. Chem. Chem. Phys. (2021)

7511 Jiarong Liu, Danli Liang, Ling Liu, et al., Catalytic sulfate formation mechanism influenced by important constituents of cloud water via the reaction of SO2 oxidized by hypobromic acid in the marine areas, Phys. Chem. Chem. Phys. (2021)

7512 Zherui Chen, Yanghui Li, Cong Chen, et al., Aggregation Behavior of Asphalt on the Natural Gas Hydrate Surface with Different Surfactant Coverages, J. Phys. Chem. C (2021)

7513 Divine Mbom Yufanyi, Hubert Jean Nono, Amah Colette Benedicta Yuoh, et al., Crystal Packing Studies, Thermal Properties and Hirshfeld Surface Analysis in the Zn(II) Complex of 3-Aminopyridine with Thiocyanate as Co-Ligand, Open J. Inorg. Chem., 11, 63 (2021)

7514 Maria V. Kashina, Daniil M. Ivanov, Mikhail A. Kinzhalov, The Isocyanide Complexes cis-[MCl2(CNC6H4-4-X)2] (M = Pd, Pt; X = Cl, Br) as Tectons in Crystal Engineering Involving Halogen Bonds, Crystals, 11, 799 (2021)

7515 Yanan Yu, Yao Shen, Xiaowei Zhou, Relationship between tertiary amine’s physical property and biphasic solvent’s CO2 absorption performance: Quantum calculation and experimental demonstration, Chem. Eng. J. (2021)

7516 Modhusudan Mondal, Shatarupa Basak, Subhankar Choudhury, et al., Investigation of molecular interactions insight into some biologically active amino acids and aqueous solutions of an anti-malarial drug by physicochemical and theoretical approach, J. Mol. Liq. (2021) (Multiwfn was not properly cited!)

7517 Ali Raza Ayub, Rao Aqil Shehzad, Saleh S. Alarfaji, Javed Iqbal, Super alkali (OLi3) doped boron nitride with enhanced nonlinear optical behavior, J. Nonlinear Opt. Phys. (2021)

7518 Bo Li, Xinglong Zhang, Julia M. Stauber, et al., Electronic Structure of Superoxidized Radical Cationic Dodecaborate-Based Clusters, J. Phys. Chem. A (2021)

7519 Jiayan Wu, Quanyun Ye, Pingxiao Wu, et al., Heteroaggregation of nanoplastics with oppositely charged minerals in aquatic environment: Experimental and theoretical calculation study, Chem. Eng. J., 428, 131191 (2021)

7520 Le-Shi Chen, Yun-Zhu Liu, Xiao-Na Li, et al., An IrVO4+ Cluster Catalytically Oxidizes Four CO Molecules: Importance of Ir–V Multiple Bonding, J. Phys. Chem. Lett., 12, 6519 (2021)

7521 Liguo Wang, Lu Zhao, Xian Liu, et al., SepPCNET: Deeping Learning on a 3D Surface Electrostatic Potential Point Cloud for Enhanced Toxicity Classification and Its Application to Suspected Environmental Estrogens, Environ. Sci. Technol. (2021)

7522 Jayr H. Marin, Marcia L. A. Temperini, Rômulo A. Ando, SERS and Resonance Raman of 5-nitroisatin on Silver – The Distinction between the Coordination and Surface Complexes, Spectrochim. Acta. A (2021)

7523 Neethinathan Johnee Britto, Madhavan Jaccob, Deciphering the Mechanistic Details of Manganese-Catalyzed Formic Acid Dehydrogenation: Insights from DFT Calculations, Inorg. Chem. (2021)

7524 Haitao Zhou, Shiyan Guo, XinJin, et al., Novel hole transport materials based on triphenylvinyl substituted triarylamine with excellent thermal stability for green OLEDs, Dyes Pigments (2021)

7525 Yindong Huang, Jing Zhao, Zheng Shu, et al., Ultrafast Hole Deformation Revealed by Molecular Attosecond Interferometry, Ultrafast Sci. (2021)

7526 Chun Liu, Shuai Mao, Mingxing Shi, et al., Peroxymonosulfate activation through 2D/2D Z-scheme CoAl-LDH/BiOBr photocatalyst under visible light for ciprofloxacin degradation, J. Harzard. Mater. (2021)

7527 Hailong Wang, Fluoride ion-induced gas sensor based on the dipyrromethene boron difluoride derivative: A theoretical investigation, J. Phys. Org. Chem. (2021)

7528 Hadi Parsa, Ehsan Shakerzadeh, Ernesto Chigo Anota, Ngn (Ng= Ne, Ar, Kr, Xe, and Rn; n=1, 2) encapsulated porphyrin-like porous C24N24 fullerene: A quantum chemical study, J. Mol. Graph. Model. (2021)

7529 Yan Wang, Fuming Xue, Shuai Yu, et al., Insight into the morphology and crystal growth of DL-methionine in aqueous solution with presence of cellulose polymers, J. Mol. Liq. (2021)

7530 Xianxian Tu, Hong Xu, Chenyin Li, et al., Adsorption performance of boron nitride nanomaterials as effective drug delivery carriers for anticancer drugs based on density functional theory, Comput. Theor. Chem. (2021)

7531 Xiangyu Guo, Yuhan Shang, Yueguang Lv, et al., Suspect Screening of Fentanyl Analogs Using Matrix-Assisted Ionization and a Miniature Mass Spectrometer with a Custom Expandable Mass Spectral Library, Anal. Chem. (2021)

7532 Guojie Zhang, Wei Hu, Jinchao Ma, et al., Combining 5,6-fused triazolo-triazine with pyrazole: a novel energetic framework for heat-resistant explosive, Chem. Eng. J. (2021)

7533 Pan Du, Jiyang Zhao, Shanshan Liu, Zhen Yue, Insights into the nucleophilic substitution of pyridine at an unsaturated carbon center, RSC Adv., 11, 24238 (2021)

7534 Saied M. Soliman, Hessa H. Al-Rasheed, Sobhy E. Elsilk, Ayman El-Faham, A Novel Centrosymmetric Fe(III) Complex with Anionic Bis-pyrazolyl-s-triazine Ligand; Synthesis, Structural Investigations and Antimicrobial Evaluations, Symmetry, 13, 1247 (2021)

7535 Hong Yang, Qing Zhou, Zhengzou Fang, et al., Carbon nitride of five-membered rings with low optical bandgap for photoelectrochemical biosensing, Chem (2021)

7536 Jiang Li, Qi Su, Huayu Yuan, et al., Photocatalytic degradation of sulfamonomethoxine by mesoporous phosphorus-doped titania under simulated solar light irradiation, Chemosphere, 285, 131553 (2021)

7537 Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Rohitash Yadav, Structural and reactivity studies of pravadoline –An ionic liquid, with reference to its wavefunction-relative properties using DFT and MD simulation, J. Mol. Struct., 1245, 131074 (2021) (Multiwfn was not properly cited!)

7538 Mahnoor Javed, Afifa Farhat, Sobia Jabeen, et al., Optoelectronic properties of naphthalene bis-benzimidazole based derivatives and their photovoltaic applications, Comput. Theor. Chem. (2021) (Multiwfn was not properly cited!)

7539 Ricardo A. Matute, Alejandro Toro-Labbé, María P. Oyarzún, et al., et al., Mapping Experimental and Theoretical Reactivity Descriptors of Fe macrocyclic complexes deposited on Graphite or on Multi Walled Carbon Nanotubes for the Oxidation of Thiols: Thioglycolic Acid Oxidation, Electrochim. Acta (2021) (Multiwfn was not properly cited!)

7540 Qing Liu, Xiaolei Wang, Jian Zhou, et al., Phosphorus Deficiency Promoted Hydrolysis of Organophosphate Esters in Plants: Mechanisms and Transformation Pathways, Environ. Sci. Technol. (2021)

7541 Xiaobin Liao, Linlu Shen, Zhibin Jiang, et al., NDMA formation during ozonation of metformin: Roles of ozone and hydroxyl radicals, Sci. Total Environ., 796, 149010 (2021)

7542 Ilknur Baldan Isik, Seda Gunesdogdu Sagdinc, Theoretical (Hirshfeld surface, molecular docking, structural, electronic properties, NBO and NLO analyses) and spectroscopic studies of 6-chloro-2-oxindole in monomeric and dimeric forms, J. Mol. Struct. (2021)

7543 Chunwei Dong, Ren-Wu Huang, Cailing Chen, et al., [Cu36H10(PET)24(PPh3)6Cl2] Reveals Surface Vacancy Defects in Ligand-Stabilized Metal Nanoclusters, J. Am. Chem. Soc. (2021)

7544 Manuel Konrad, Wolfgang Wenzel, CONI-Net: Machine Learning of Separable Intermolecular Force Fields, J. Chem. Theory Comput. (2021)

7545 Jesús Roberto Márquez-Gutiérrez, Juan Pablo Mojica-Sánchez, Elizabeth Guadalupe Macias-López, et al., Structure–property relationship of novel supramolecular gels based on coumarins, New J. Chem. (2021)

7546 Prasenjit Das, Pratim Kumar Chattaraj, Substituent Effects on Electride Characteristics of Mg2(η5-C5H5)2: A Theoretical Study, J. Phys. Chem. A (2021)

7547 Malose J. Mphahlele, Sizwe J. Zamisa, Tarek M.El-Gogary, Characterization, Hirshfeld Surface Analysis, DFT Study and an In Vitro α-Glucosidase/α-Amylase/Radical Scavenging Profiling of Novel 5-Styryl-2-(4-tolylsulfonamido)chalcones, J. Mol. Struct. (2021)

7548 Y. Sheena Mary, Y. Shyma Mary, Rohitash Yadav, et al., MD, DFT Investigations and Inhibition of the Novel SARS- CoV-2 Mainprotease in Three Cocrystals of Hydrochloro- thiazide, Anal. Chem. Lett. (2021)

7549 Jie Zhang, Zhuang Liu, Xiaojie Ju, et al., Fabrication and dye separation performance study of layered Mg/Al hydroxide/polyvinyl alcohol composite membrane CIESC J. (2021)

7550 Michael G. Taylor, Heather J. Kulik, Mapping the Electronic Structure Origins of Surface-and Chemistry-Dependent Doping Trends in III-V Quantum Dots, Arxiv (2021)

7551 Qi-Kai Kang, Yunzhi Lin, Yuntong Li, et al., Catalytic SNAr Hydroxylation and Alkoxylation of Aryl Fluorides, Angew. Chem. Int. Ed. (2021)

7552 Yan Liang, Xiuhui Zhang, Wenguo Xu, Theoretical Study on the Mechanisms of Catalytic Hydration of Diiodine Trioxide in Marine Regions, E3S Web of Conferences, 290, 01001 (2021)

7553 Gaber M. Mersal, I. S. Yahia, Hamdy S. El-Sheshtawy, Tuning Optical and Electronic Properties of Graphene Oxide by Surface Adsorption of Molecular Halogens (X2=I2, Br2, Cl2, and F2) for Light Harvesting, Comput. Theor. Chem. (2021)

7554 Yurong Guo, Yingqian Zhong, Zibo Wu, et al., The hydrogen bond effect on excited state mechanism for 2-isopropyl thioxanone in protic solvents: Experimental and theoretical investigation, J. Mol. Liq. (2021) (Multiwfn was not properly cited!)

7555 Miao Yao, Shaohui Liu, Chen Huang, et al., Significantly Improve the photoinitiation Ability of Hydroxyalkyl-Derived Polymerizable α-Hydroxyalkylacetophenone Photoinitiators by Blocking Hyperconjugation, J. Photochem. Photobiol. A (2021) (Multiwfn was not properly cited!)

7556 Hichem Sadrik Kettouche, Insights Into The Origin of Selectivity For [2+2]Cycloaddition Step Reaction Involved In TheMechanism of Enantioselective Reduction ofKetones With Borane Catalyzed By A B-MethoxyOxazaborolidine Catalyst Derived From (–)-β-Pinene. A DFT And Combined Topological ELF, NCIAnd QTAIM Study, ResearchSquare (2021)

7557 Carlos Soloaga Ardiles, Cristian Castro Rodríguez, Theoretical study for determining the type of interactions between a GG block of an alginate chain with metals Cu2+, Mn2+, Ca2+ y Mg2+, Arabian J. Chem. (2021) (Multiwfn was not properly cited!)

7558 Kei Ota, Rei Kinjo, A Crystalline B4N2 Dewar Benzene as a Building Block for Conjugated B,N-Chains, J. Am. Chem. Soc. (2021)

7559 Weiyi Li, Cai-Qin Li, Xiaoyan Zhang, et al., Theoretical insight into dihydrogen activation with β-diketiminato ligand supported Group 13 and 14 elements: mechanism and activity difference, New J. Chem. (2021)

7560 Mahmoud A. A. Ibrahim, Nayra A. M. Moussa, Mahmoud E. S. Soliman, et al., On the Potentiality of X-T-X3 Compounds (T = C, Si, and Ge, and X = F, Cl, and Br) as Tetrel- and Halogen-Bond Donors, ACS Omega (2021)

7561 Na Liu, Qingzhong Li, Can metal halides be electron donors in σ-hole and π-hole tetrel bonds? Cooperativity with an alkaline-earth bond, Int. J. Quantum Chem. (2021)

7562 Xiao-Fang Zhang, Cheng-Guo Li, Yong-Mei Chai, Lan-Qin Chai, Antimicrobial activities of cadmium (II) and nickel (II) complexes containing pyridine ring: Investigation of crystallographic, spectroscopic, Hirshfeld surface analysis, and TD/DFT calculations, Appl. Organomet. Chem. (2021)

7563 Hui-Qing Yang, Zhao-Xu Chen, Theoretical investigation on conversion of CO2 with epoxides to cyclic carbonates by bifunctional metal-salen complexes bearing ionic liquid substsituents, Mol. Catal., 511, 111733 (2021)

7564 Tao Meng, Bo Li, Cong Liu, et al., Surface engineering enables highly reversible lithium-ion storage and durable structure for advanced silicon anode, Cell Rep. Phys. Sci. (2021)

7565 Linrui Ma, Wenqing Lu, Dong Yang, et al., Dithiocarbamate modified glucose as a novel eco-friendly corrosion inhibitor for copper in sodium chloride media, Sustain. Chem. Pharm., 22, 100488 (2021)

7566 Xianbang Liu, Yongkang Hu, Yuting Zhou, et al., PPV Nanotube Sensor Arrays for Explosives Identification by Excitation Wavelength Regulation, Macromol. Mater. Eng. (2021) (Multiwfn was not properly cited!)

7567 Ziqi Zhao, Jianmin Gao, Qian Du, et al., Effect of Na on the condensation reaction of naphthalene molecules during coal pyrolysis, J. Energy Inst, 98, 313 (2021)

7568 Longbin Ren, Yi Han, Xudong Hou, et al., All Are Aromatic: A 3D Globally Aromatic Cage Containing Five Types of 2D Aromatic Macrocycles, ChemRxiv (2021)

7569 Yue Wu, Wenxiang Zhang, Shuhui Chen, et al., Tuning Surface Inductive Electric Field in Microporous Organic Polymers for Xe/Kr Separation, Chem. Eng. J. (2021)

7570 Changpei Ouyang, Kajia Wei, Xia Huang, et al., Bifunctional Fe for Induced Graphitization and Catalytic Ozonation Based on a Fe/N-Doped Carbon–Al2O3 Framework: Theoretical Calculations Guided Catalyst Design and Optimization, Environ. Sci. Technol. (2021)

7571 Cui-Mei Li, Di Wu, Xiao Tian, et al., Probing the effect of carbon doping on structures, properties, and stability of magnesium clusters, Theor. Chem. Acc., 140, 111 (2021)

7572 Jia-Jun Wang, Xue Chen, Bao-Sheng Zhang, et al., Experimental (X-ray, TGA) and computation (NBO, AIM) studies of Iron(II) complex with thiabendazole and 5-aminoisophthalate, J. Mol. Struct. (2021)

7573 Aysha Fatima, Km. Pooja, Sandhya Savita, et al., Quantum Chemical, experimental spectroscopic, Hirshfeld surface and molecular docking studies of the anti-microbial drug Sulfathiazole, J. Mol. Struct. (2021)

7574 Yali Wu, Yuqin Meng, Li Ma, et al., How Does Ti-Doping Affect Hydrogen Storage Properties of MgH2 at Nanosize? Russ. J. Phys. Chem. A, 95, 1424 (2021)

7575 Chen Fang, Peng Yang, Yumin Liu, et al., Ultrasound-assisted theophylline polymorphic transformation: Selective polymorph nucleation, molecular mechanism and kinetics analysis, Ultrason. Sonochem., 77, 105675 (2021)

7576 Sara Fallah Ghasemi Gildeh, Hossein Roohi, Morteza Mehrdad, et al., Synthesis and characterization of dicationic and monocationic fluorine-containing DBU based ionic liquids: Experimental and quantum chemical approaches, J. Mol. Struct. (2021)

7577 Masafumi Tsuyuki, Yuto Kugaya, Hideto Kanamori, Satoshi Yabushita, Size-Dependent πg + πu Combination Band Intensities of Polyynes C2nH2 (n = 1–9) Analyzed by the Local CCH Bending and the Linear Response Functions, J. Phys. Chem. A (2021)

7578 Tao Chen, Lingxiao Yu, Zhi Li, et al., Application of terahertz spectroscopy combined with density functional theory to analysis of intermolecular weak interactions for coumarin and 6-methylcoumarin, Spectrochim. Acta A (2021)

7579 Anhong Cai, Jing Deng, Cheng Ye, et al., Highly efficient removal of DEET by UV-LED irradiation in the presence of iron-containing coagulant, Chemosphere, 286, 131613 (2022)

7580 Yin-Xiang Li, Xue-Mei Dong, Meng-Na Yu, et al., A Bio-Inspired Molecular Design Strategy toward 2D Organic Semiconductor Crystals with Superior Integrated Optoelectronic Properties, Small (2021) (Multiwfn was not properly cited!)

7581 Yaroslav Bazeľ, Vasyl Sidey, Maksym Fizer, et al., Palladium determination with a new dye PNBTAN: Structural, UV-VIS, and DFT study, J. Mol. Struct. (2021)

7582 Chaoyu Zhao, Siwei Yang, Yaxuan Cheng, et al., Mechanistic Insight into Pd(II)-Catalyzed Late-Stage Nondirected C(sp2)–H Cyanation of Toluene Using the Dual Ligands MPAA and Quinoxaline: A Density Functional Theory Investigation, J. Org. Chem. (2021)

7583 Chen Yang, Lei Chen, Siyuan Chen, et al., Anion–Cation Bonding and Structure–Property Relationships of Three cyclo-Pentazolate Compounds, Cryst. Growth Des. (2021)

7584 Wei Yuan, Cong Wang, Mengjiao Wu, et al., Supramolecular Polymerization of C3-Symmetric, Triphenylene-Cored Aza-Polycyclic Aromatic Hydrocarbons with Excellent and Switchable Circularly Polarized Luminescence Performance, Macromolecules (2021)

7585 Youming Dong, Qiongli Bao, Minling Gao, et al., A novel mechanism study of microplastic and As co-contamination on indica rice (Oryza sativa L.), J. Harzard. Mater. (2021)

7586 Jianwen Tian, Muzhou Teng, Mu Song, et al., A feasible molecular engineering for bright Π-conjugation free radical photosensitizers with aggregation-induced emission, Dyes Pigments, 194, 109651 (2021)

7587 Gaber A. M. Mersal, Arafat Toghan, Ibrahim S. Yahia, Hamdy S. El-Sheshtawy, Pyrrole/thiophene π-bridged two triphenylamine electron donor and substituted thiobarbituric electron acceptor for D-π-A-D-featured DSSC applications, J. Chin. Chem. Soc. (2021)

7588 Jia Dong, Ze-Hua Gao, Lai-Sheng Wang, The synthesis and characterization of a new diphosphine-protected gold hydride nanocluster, J. Chem. Phys., 155, 034307 (2021)

7589 Xinxin Zhao, Peng Zhang, Yaqi Li, et al., Glucose–Lipopeptide Conjugates Reveal the Role of Glucose Modification Position in Complexation and the Potential of Malignant Melanoma Therapy, J. Med. Chem. (2021)

7590 M. Angeles Alvarez, Melodie Casado-Ruano, M. Esther García, et al., Electronic Structure and Donor Ability of an Unsaturated Triphosphorus-Bridged Dimolybdenum Complex, Inorg. Chem. (2021)

7591 Yuanyuan Shen, Ying Xu, Dapeng Meng, et al., Molecular mechanism and extraction performance evaluation of ionic liquids for extraction process of n-heptane/n-propanol, Sep. Purif. Technol. (2021)

7592 N.Shanmugapriya, V.Balachandran, B.Revathi, et al., Quantum chemical calculation, performance of selective antimicrobial activity using molecular docking analysis, RDG and experimental (FT-IR, FT-Raman) investigation of 4-[{2-[3-(4-chlorophenyl)-5-(4-propan-2-yl) phenyl)-4, 5-dihydro- 1H- pyrazol-1-yl]-4-oxo-1, 3- thiazol-5(4H)-ylidene} methyl] benzonitrile, Heliyon (2021)

7593 Jae Moon Lee, Jeong Min Park, Hyun Kyu Lee, et al., Synergistic effects of photoinduced electron transfer and heavy atom effect based on BODIPY for efficient triplet photosensitizers, Dyes Pigments (2021)

7594 Hong Wang, Yingying Yang, Liusong Chen, et al., The stacking induced organic room temperature phosphorescence: a compact weak interaction mechanism, Chem. Phys. Lett. (2021)

7595 Zhihan Tong, Juan Meng, Shi Liu, et al., Room temperature dissolving cellulose with a metal salt hydrate-based deep eutectic solvent, Carbohyd. Polym. (2021)

7596 E.S. Fatemi, M. Solimannejad, The Electronic Response of Pristine, Si, and Al-doped B12N12 Nanocage to an Ecstasy Drug: A DFT Study, Phys. Chem. Res, 9, 623 (2021)

7597 Liangliang Wang, Junjie Ding, Li Pan, et al., Quantum chemical descriptors in quantitative structure–activity relationship models and their applications, Chemometr. Intell. Lab. (2021)

7598 M Aravinthraj, F Liakath Ali Khan, P Sakthimani, J Udayaseelan, Visualizing Non-Covalent interactions between Propylamine and 2-Chlorobenzyl alcohol in Benzene: Theoretical and Dielectric relaxation studies, J. Phys.: Conf. Ser., 1964, 032004 (2021)

7599 Bing Wang, Carlota Bozal-Ginesta, RuiQing Zhang, et al., A supramolecular H12SubPcB-OPhCOPh/TiO2 Z-scheme hybrid assembled via dimeric concave-ligand π-interaction for visible photocatalytic oxidation of tetracycline, Appl. Catal. B (2021)

7600 Feng-Yi Zhang, Hong-Liang Xu, Zhong-Min Su, First Principle Calculation of Nonlinear Optical Response of (D/L)-Alanine in Chiral Carbon Nanotube, Carbon (2021)

7601 Yu-He Xu, Nikolay V. Tkachenko, Ivan A. Popov, et al., Ternary aromatic and anti-aromatic clusters derived from the hypho species [Sn2Sb5]3−, Nat. Commun., 12, 4465 (2021)

7602 Fei Pan, Lei Zhao, Shengbao Cai, et al., Prediction and evaluation of the 3D structure of Macadamia integrifolia antimicrobial protein 2 (MiAMP2) and its interaction with palmitoleic acid or oleic acid: An integrated computational approach, Food Chem. (2021)

7603 Ting-Ting Huang, Zhong-Hui Wang, Ying-Jie Li, et al., Novel tetra-arm chemosensor supply “collaboration effect” for highly sensitive fluorescent and colorimetric sensing of L-Arg, Dyes Pigments, 194, 109658 (2021)

7604 Xueyan Dong, Jucai Yang, Mazhar Amjad Gilani, Theoretical exploration of global minima, magnetism, structural stability and growth pattern of holmium-doped silicon HoSin0/− (n = 10–18) nanoclusters, Int. J. Quantum Chem. (2021)

7605 Fei Luo, Xinglong Liu, Shuo Chen, et al., Comprehensive Evaluation of a Deep Eutectic Solvent Based CO2 Capture Process through Experiment and Simulation, ACS Sustainable Chem. Eng. (2021)

7606 Sarvarbek Salohiddinov, Arumugam Vignesh, Zilong Li, et al., Cationic iridium (III) complexes bearing fluorinated Ar-BIAN ligands: Synthesis, structure, electronic, and electrochemical properties., J. Organomet. Chem. (2021)

7607 Sohrab Fallah, Hassan Hadadzadeh, Hossein Farrokhpour, et al., Enhancement of photocatalytic oxidation of benzyl alcohol by edge-functionalized modified carbon nitride: A DFT evaluation, J. Photochem. Photobiol. A (2021)

7608 Fernando Steffler. Roberto L.A. Haiduke, Investigating the electronic excitations in Polyoxoniobates: (Nb6O19)8−, (Nb10O28)6− and (XNb12O40)Y with (X=As, P, Si, Ge) and (Y=15- and 16-), J. Mol. Struct. (2021)

7609 Mahyar Rezvani, Mohammad Astaraki, Atyeh Rahmanzadeh, Masoud Darvish Ganji, Theoretical assessments on the interaction between amino acids and g‒Mg3N2 monolayer: dispersion corrected DFT and DFT-MD simulations, Phys. Chem. Chem. Phys. (2021)

7610 Milovan Stojanović, Jovana Aleksić, Marija Baranac-Stojanović, Singlet/Triplet State Anti/Aromaticity of CyclopentadienylCation: Sensitivity to Substituent Effect, Chemistry, 3, 765 (2021)

7611 P. Prabukanthan, V. Bhakyajothi, M. Saravana Kumar, et al., Synthesis, spectroscopic analysis and DFT studies of N-(2-methyl-5-nitro-phenyl)benzamide organic single crystal, J. Mol. Struct. (2021)

7612 Fang Wan, Zhimeng Hao, Shuai Wang, et al., A Universal Compensation Strategy to Anchor Polar Organic Molecules in Bilayered Hydrated Vanadates for Promoting Aqueous Zinc-Ion Storage, Adv. Mater. (2021)

7613 Inamuddin, Mohd Imran Ahamed, Rajender Boddula, Mashallah Rezakazemi, FUNDAMENTALS OF SOLAR CELL DESIGN, John Wiley & Sons,Inc. (2021)

7614 Baoyou Liu, Jie Tian, Investigation of Glycolic Acid Natural Deep Eutectic Solvents with Strong Proton Donors for Ammonia Capture and Separation, Ind. Eng. Chem. Res. (2021)

7615 Yonggang Yang, Yang Liu, Kai Jiang, Yufang Liu, Fluorescent detection mechanism of CO-releasing molecule-3: Competition of inter-/intra-molecular hydrogen bonds, Spectrochim. Acta A, 263, 120227 (2021)

7616 D. Rajaniverma, D. Jagadeeswara Rao, P. V. Prasanna Kumar, et al., Characterization of Structure-Property Relations and Second Harmonic Generation of 6-Methoxy-2-Naphthaldehyde, Polycycl. Aromat. Comp. (2021)

7617 Manjunatha B, Yadav D. Bodke, Nagaraja O, et al., Coumarin-Benzothiazole Based Azo Dyes: Synthesis, Characterization, Computational, Photophysical and Biological Studies, J. Mol. Struct. (2021)

7618 Jamelah S.Al-Otaibi, Y.Sheena Mary, Y.Shyma Mary, Renjith Thomas, Evidence of cluster formation of croconic acid with Ag, Au and Cu cages, enhancement of electronic properties and Raman activity, Spectrochim. Acta A (2021)

7619 Hengwei Zhanga, Wenzhi Lia, Yuxi Wang, et al., Solvation effect on the ESIPT mechanism of nitrile-substituted ortho-hydroxy-2-phenyl-oxazolines, RSC Adv., 11, 25795 (2021)

7620 Xiao Huang, Yuuichi Orimoto, Yuriko Aoki, Theoretical Analysis of Properties of Ground and Excited States for Photodissociation of the C–O Bond in Polycarbonates, J. Phys. Chem. A (2021)

7621 Steve Scheiner, Dissection of the Origin of π-Holes and the Noncovalent Bonds in Which They Engage, J. Phys. Chem. A (2021)

7622 Eric D. Kalkman, John F. Hartwig, Direct Observation of Diastereomeric α-C-Bound Enolates during Enantioselective α-Arylations: Synthesis, Characterization, and Reactivity of Arylpalladium Fluorooxindole Complexes, J. Am. Chem. Soc. (2021)

7623 Shaopu Li, Yong Kang, Effect of PO43- on the polymerization of polyferric phosphatic sulfate and its flocculation characteristics for different simulated dye wastewater, Sep. Purif. Technol., 276, 119373 (2021)

7624 Shideng Yuan, Shasha Liu, Xueyu Wang, et al., Atomistic Insights into Uptake of Hydrogen Peroxide by TiO2 Particles as a Function of Humidity, J. Mol. Liq. (2021)

7625 Shanshan Ma, Meishan Wang, Yanli Liu, et al., Rovibrational spectroscopic constants and anharmonic force fields of CH3AsH2 and CH2AsH3: an ab inito study, Chem. Phys. Lett. (2021)

7626 Yujing Xing, Zhihua Liu, Bing Li, et al., The contrastive study of two thiophene-derived symmetrical Schiff bases as fluorescence sensors for Ga3+ detection, Sens. Actuat. B (2021)

7627 Youming Dong, Minling Gao, Weiwen Qiu, Zhengguo Song, , The influence of humic and fulvic acids on polytetrafluoroethylene-adsorbed arsenic: a mechanistic study, Environ. Sci. Pollut. R. (2021)

7628 Yongbing Shen, Mengxing Cui, Shinya Takaishi, et al., S = ½ Heterospin Frustration in a Metal Fullerene-Bonded Semiconductive Antiferromagnet, ResearchSquare (2021)

7629 Sai Shi, Biao Ma, Fude Sun, et al., Theaflavin binds to a druggable pocket of TMEM16A channel and inhibits lung adenocarcinoma cell Viability, J. Biol. Chem. (2021)

7630 Lemin Mao, Jinya Li, Siqi Zhang, et al., Introducing thiophene and benzothiadiazole groups in triphenylamine-based organic dyes with rigidly fused π-bridge to design high-efficiency solar cells: A theoretical investigation, Sol. Energy, 225, 323 (2021)

7631 Zhubin Hu, Zhenrong Sun, Haitao Sun, Simulation of Negative Ion Photoelectron Spectroscopy Using a Nuclear Ensemble Approach: Implications from a Nuclear Vibration Effect, J. Phys. Chem. A (2021)

7632 Cen Sun, Xiaolin Wei, Running Kang, et al., Intrinsic sodium occurrence in Zhundong coal: Experimental observations and molecular modeling, Fuel, 305, 121491 (2021)

7633 Meng Cheng, Fengting Li, Zhikun Wang, et al., New valve-free organosilica nanocontainer for active anticorrosion of polymer coatings, Compos. Part B-Eng., 224, 109185 (2021)

7634 Xiaoyan Ding, Xin Song, Xing Chen, et al., Degradation and mechanism of hexafluoropropylene oxide dimer acid by thermally activated persulfate in aqueous solutions, Chemosphere, 286, 131720 (2022)

7635 Yi Wu, Fubin Pei, Shasha Feng, et al., Simultaneous determination of riboflavin and chloramphenicol by MoS2 nanosheets decorated three-dimensional porous carbon: Reaction mechanism insights by computational simulation, Colloid. Surface A, 628, 127291 (2021)

7636 Jing Ma, Jian Zhao, Dong-Xia Zhao, Proton transfer reaction of the formamide and its derivatives characterized via the Kohn–Sham potential, Comput. Theor. Chem., 1204, 113385 (2021)

7637 Jamelah S. Al-Otaibi, Y. Sheena Mary, Shiji Fazil, et al., Modeling the structure and reactivity landscapes of a pyrazole-ammonium ionic derivative using wavefunction-dependent characteristics and screening for potential anti-inflammatory activity, J. Biomol. Struct. Dyn. (2021) (Multiwfn was not properly cited!)

7638 Tiantian Liu, Kang Lv, Xiaoguang Bao, Computational Investigations on the Transition-Metal-Catalyzed Cross-Coupling of Enynones with Diazo Compounds, Top. Catal. (2021)

7639 Elias M. Neeman, Juan Ramón Avilés Moreno, Thérèse Huet, Gas-phase hydration of nopinone: the interplay between theoretical methods and experiments unveils the conformational landscape, Phys. Chem. Chem. Phys. (2021)

7640 Michal Michalski, Slawomir Berski, Understanding the molecular mechanism of the chlorine atom transfer between ammonia and hypochlorous acid with electron localisation function (ELF), Mol. Phys. (2021)

7641 He Bian, Fang Wang, Shuguo Wu, et al., A DFT Study on the Mechanism of Catalytic Oxidation Desulfurization Over Ti-MWW Zeolite, J. Clust. Sci. (2021)

7642 Saeedeh Askarian, S. Ali Beyramabadi, Farzad Badmasti, et al., Synthesis, characterization and in vitro evaluation of cytotoxicity and antibacterial properties of vanadyl complexes of the pyridoxal Schiff bases, J. Mol. Struct. (2021) (Multiwfn was not properly cited!)

7643 Shiqing Huang, Yedong Wang, Chubin Hu, Xiaoyu Yan, Nucleophilic Activation of Sulfur Hexafluoride by N-Heterocyclic Carbenes and N-Heterocyclic Olefins: A Computational Study, Chem. Asian J. (2021)

7644 Xue Dong, Chen Chen, Zhong-hua Cui, et al., Tuning structural preference of negatively charged B16 by ionically or covalently interacting with alkali and coinage metals, Chem. Phys., 550, 111315 (2021)

7645 Jiulong Li, Xu Ji, Chang Li, et al., Solubility measurement and thermodynamic correlation of (2,4-dichlorophenoxy)acetic acid in fifteen pure solvents, J. Chem. Thermodyn. (2021)

7646 Yin Qian, Wan-Wan Yao, Dong-Sheng Shao, et al., Two Ongoing Magnetic Transitions Originating from Spin-Peierls Dimerization and Cation Orientation Transformation in an S = 1/2 Spin Chain System, J. Phys. Chem. C (2021)

7647 Faiqa Khaliq, Khurshid Ayub, Tariq Mahmood, et al., First example of lanthanum as dopant on Al12N12 and Al12P12 nanocages for improved electronic and nonlinear optical properties with high stability, Mat. Sci. Semicon. Proc., 135, 106122 (2021)

7648 Liuhua Mu, Minglei Wang, Fangling Jiang, et al., Boosting Photo-Fenton reactions by amidoxime chelated Ferrous iron (Fe(III)) catalyst for highly efficient pollutant control, Appl. Catal. B (2021)

7649 Bin Hu, Wen-luan Xie, Yang Li, et al., Hydroxyl-Assisted Hydrogen Transfer Interaction in Lignin Pyrolysis: An Extended Concerted Interaction Mechanism, Energ. Fuel. (2021)

7650 Nivedita Acharjee, Haydar A. Mohammad-Salim, Mrinmoy Chakraborty, Unveiling [3 + 2] cycloaddition reactions of benzonitrile oxide and diphenyl diazomethane to cyclopentene and norbornene: a molecular electron density theory perspective, Theor. Chem. Acc., 140, 113 (2021)

7651 Wagner E. Richter, Leonardo J. Duarte, Roy E. Bruns, Are “GAPT Charges” Really Just Charges? J. Chem. Inf. Model. (2021)

7652 Monu Morwal, Binod Kumar Oram, Biman Bandyopadhyay, A unified cost effective method for construction of reliable potential energy surfaces for H2S and H2O clusters, Phys. Chem. Chem. Phys. (2021)

7653 B. Gassoumi, M. Echabaane, F.E. Ben Mohamed, et al., Azo-methoxy-calix[4]arene complexes with metal cations for chemical sensor applications: Characterization, QTAIM analyses and dispersion-corrected DFT- computations, Spectrochim. Acta A, 264, 120242 (2021)

7654 N. N. Chipanina, L. P. Oznobikhina, M. V. Sigalov, et al., Electron and Proton Donating Ability of the Pyrrolyl and Diazolyl Derivatives of Cycloalkanones, Russ. J. Gen. Chem., 91, 991 (2021)

7655 Jingran Zhang, Yan Jia, Xinyi Xing, et al., A novel lysosome-localized fluorescent probe with aggregation-induced emission without alkalinizing effect, SmartMat (2021)

7656 Chen Guo, Chong Wang, Stability and Hydrogen Storage Properties of Mx-B6H6 Complexes (M = Y–Mo, Ru–Ag, x = 1–2), ACS Sustainable Chem. Eng. (2021)

7657 Louis-Charl C. Coetzee, Alfred J.Muller, Adedapo S.Adeyinka, et al., Synthesis, characterisation and DFT studies of [3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl](phenyl)methanone derivatives, Results in Chem. (2021)


7659 Kai Wu, Jinrong Yan, Xiaojing Wang, et al., Efficient synthesis of bepotastine and cloperastine intermediates using engineered alcohol dehydrogenase with a hydrophobic pocket, Appl. Microbiol. Biotechnol. (2021)

7660 Mahmoud A. A. Ibrahim, Al-shimaa S. M. Rady, Mahmoud E. S. Soliman, et al., π-hole interactions of group III–VI elements with π-systems and Lewis bases: a comparative study, Struct. Chem. (2021)

7661 Shihao Sun, Baonan Jia, Lihong Han, et al., Influence of Ring Structures on Optical Absorption of Trivalent Ytterbium in Yb-Doped Silica Fiber, J. Lumin. (2021)

7662 Dongbo Zhao, Meng Li, Xin He, et al., A Density Functional Theory Study of Confined Noble Gas Dimers in Fullerene Molecules, in Chemical Reactivity in Confined Systems: Theory, Modelling and Applications (2021)

7663 Yanshan Wang, Yingjin Song, Ning Li, et al., Tunable active sites on biogas digestate derived biochar for sulfanilamide degradation by peroxymonosulfate activation, J. Harzard. Mater., 421, 126794 (2022) (Multiwfn was not properly cited!)

7664 Meera Cheviri, Senthilkumar Lakshmipathi, Nitrogen-Doped Buckybowls as Potential Scaffold Material for Lithium-Sulfur Battery: A DFT Study, Electrocatal. (2021)

7665 Lorena Martínez, Nicolás Veiga, Carla Bazzicalupi, et al., Exchange coupling in a thiocyanato-bridged copper(II) chain: Computational approach to magnetostructural correlations, Polyhedron, 208, 115406 (2021)

7666 Tingou Yan, Chen Yang, Jinchao Ma, et al., Intramolecular integration of multiple heterocyclic skeletons for energetic materials with enhanced energy & safety, Chem. Eng. J., 428, 131400 (2022)

7667 Jerry O. Adeyemi, Gbemisola M. Saibu, Lukman O. Olasunkanmi, et al., Synthesis, computational and biological studies of alkyltin(IV) N-methyl-N-hydroxyethyl dithiocarbamate complexes, Heliyon (2021)

7668 Aysha Fatima, Ghazala Khanum, Sandhya Savita, et al., Quantum computational, spectroscopic, Hirshfeld surface, electronic state and molecular docking studies on sulfanilic acid: An anti-bacterial drug, J. Mol. Liq. (2021)

7669 Cidan Lv, Xiangxiang Meng, Min Wang, et al., Mechanism and Selectivity of Cyclopropanation of 3-Alkenyl-oxindoles with Sulfoxonium Ylides Catalyzed by a Chiral N,N′-Dioxide–Mg(II) Complex, J. Org. Chem. (2021)

7670 Xin-Yu Pang, Hang Zhou, Huan Yao, Wei Jiang, Naphthobox: a selective molecular box for planar aromatic cations, Org. Chem. Front. (2021)

7671 Ajmeera Ramesh, Ravider Pawar, Perugu Shyam, Allikayala Ramachandraiah, Synthesis, DFT calculations and biological activity of a new Schiff base of 4-aminoantipyrine and its Co(II), Ni(II), Cu(II) and Zn(II) complexes and crystal structure of the Schiff base, Res. Chem. Intermediat. (2021)

7672 Madhuri D. Prabhu, Jayashree Tonannavar, J. Tonannavar, Multiple-H-bonded-zwitterionic tetramer structure for L-(+)-2-Chlorophenylglycine, as investigated by UV, IR and Raman spectroscopy and electronic structure calculations, J. Mol. Struct. (2021)

7673 Misbah Asif, Hasnain Sajid, Naveen Kosar, Tariq Mahmood, Effect of fluorination on the adsorption properties of aromatic heterocycles toward methyl halides: A quantum chemical study, Comput. Theor. Chem., 1204, 113394 (2021)

7674 E. Chamorro, P. Perez, Chemical Reactivity Within the Spin-Polarized Framework of Density Functional Theory, in Chemical Reactivity in Confined Systems: Theory, Modelling and Applications (2021)

7675 Tianyun Jin, Pinglin Li, Cili Wang, et al., Two new spongian diterpene derivatives from the aquaculture sponge Spongia officinalis Linnaeus, 1759, Nat. Prod. Res. (2021)

7676 Yaping Tao, Mingzhu Su, Zhixia Duan, et al., Structural and physical properties of trichloroethylene under an external electric field, J. Phys. Org. Chem. (2021)

7677 Christos Deligkaris, Evan Millam, Edmir O. Wade, et al., Physico-chemical properties of 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK) diazonium ion: a theoretical investigation, RSC Adv., 11, 26750 (2021)

7678 Bicheng Zhang, Jiaqi Wen, Yuze Zhang, et al., Design a novel type of excess electron compounds with large nonlinear optical responses using group 12 elements (Zn, Cd and Hg), J. Mol. Graph. Model. (2021)

7679 Mohsen Doust Mohammadi, Hewa Y. Abdullah, Intermolecular Interactions Between Serine and C60, C59Si, and C59Ge: A DFT Study, ResearchSquare (2021)

7680 Mu-Zhen Li, Fei-Yan Li, Qun Zhang, et al., Theoretical Verification of Intermolecular Hydrogen Bond Induced Thermally Activated Delayed Fluorescence in SOBF-Ome, Chin. Phys. B (2021)

7681 Zirui Wang, Guoxiang Zhao, Weiyin Yan, et al., Tin Metal Cluster Compounds as New Third-Order Nonlinear Optical Materials by Computational Study, J. Phys. Chem. Lett., 12, 7537 (2021)

7682 Pingli Lv, Zhe Han, Yaqi Chu, Hairui Ji, A cosolvent pretreatment: effect of solvent–water on enzymatic hydrolysis of glucan, lignin structure, and dynamics, Cellulose (2021)

7683 Long Su, Jichao Sun, Feng Ding, et al., Molecular insight into the reversible dispersion and aggregation of graphene utilizing photo-responsive surfactants, Appl. Surf. Sci., 567, 150840 (2021)

7684 Y. Ravi Kumar, Kalim Deshmukh, M. Mohamed Naseer Ali, et al., Structure, morphology and modelling studies of polyvinylalcohol nanocomposites reinforced with nickel oxide nanoparticles and graphene quantum dots, Environ. Res. (2021)

7685 N.Elangovan, S.Sowrirajan, Synthesis, single crystal (XRD), Hirshfeld surface analysis, computational study (DFT) and molecular docking studies of (E)-4-((2-hydroxy-3,5-diiodobenzylidene)amino)-N-(pyrimidine)-2-yl) benzenesulfonamide, Heliyon (2021)

7686 Ya-Jie Li, Wei-Rong Cui, Qiao-Qiao Jiang, A general design approach toward covalent organic frameworks for highly efficient electrochemiluminescence, Nat. Commun., 12, 4735 (2021) (Multiwfn was not properly cited!)

7687 Rika Tandiana, Nguyen-Thi Van-Oanh, Carine Clavaguéra, Interaction between organic molecules and a gold nanoparticle: a quantum chemical topological analysis, Theor. Chem. Acc., 140, 118 (2021)

7688 Saba Zahid, Alvina Rasool, Rao Aqil Shehzad, et al., Tuning the optoelectronic properties of triphenylamine (TPA) based small molecules by modifying central core for photovoltaic applications, J. Mol. Model., 27, 237 (2021)

7689 Lara I. Teodoro, Sophia A. Bellia, Matthias Zeller, Patrick C. Hillesheim, Examining the Interactions of a Thermally Robust Task-Specific Phosphonium-based Ionic Compound, Chem. Data. Collect. (2021)

7690 Xu Chen, Xingyu Ouyang, Jiayi Li, Yi-Lei Zhao, Natural Syringyl Mediators Accelerate Laccase-Catalyzed β-O-4 Cleavage and Cα-Oxidation of a Guaiacyl Model Substrate via an Aggregation Mechanism, ACS Omega (2021)

7691 Jovica Nešić, Ilija N. Cvijetić, Jovica Bogdanov, Aleksandar Marinković, Synthesis and Characterization of Azido Esters as Green Energetic Plasticizers, Propell. Explos. Pyrot. (2021)

7692 Zhifeng Ma, Naoki Nakatani, Masahiko Hada, Insights into the electronic structure and mechanism of norcarane hydroxylation by OxoMn(V) porphyrin complexes: A density functional theory study, J. Comput. Chem. (2021)

7693 Yajie Zhu, Yan Ding, Dongxu Tian, et al., Theoretical design and preparation research of molecularly imprinted polymers for steviol glycosides, J. Mol. Model., 27, 238 (2021)

7694 Anyao Jiao, Hai Zhang, Lei Luo, et al., DFT study on the interactions between HCN and NO over char, Combust. Flame, 234 (2021)

7695 Li Wang, Sheng-Hui Chen, Di He, Size Dependence of [n]Cycloparaphenylenes (n = 9−20)-Relationship between Aromaticity and Third-Order Nonlinear Optical Properties, J. Phys. Chem. C (2021)

7696 Ke Zhu, Jingkun Wu, Ruiqing Fan, et al., Selective adsorption and detection of p-arsanilic acid on MOF-on-MOF heterostructure induced by nitrogen-rich self-assembly template, Chem. Eng. J. (2021)

7697 ЧЕРАНЁВА Анна Михайловна, Involvement of organobromine compounds in the formation of halogen bonds bromo-bromide ligand, Bachelor dissertation of Saint Petersburg State University (2021)

7698 Yan Huang, Le-Wu Zhan, Qian Zhang, et al., Theoretical research on cage-like furazan-based energetic compounds and its derivatives, J. Mol. Model., 27, 243 (2021)

7699 Xiaoyang Liu, C.Heath Turner, Computational Study of the Electrostatic Potential and Charges of Multivalent Ionic Liquid Molecules, J. Mol. Liq. (2021)

7700 Wu-Ji Lai, Cheng-piao Tian, Jia-Hao Lu, et al., Insights into solvent, spectroscopic and pharmacological properties of rhynchophylline and isorhynchophylline: Experimental, DFT, MD and docking, J. Mol. Liq., 340, 117208 (2021) (Multiwfn was not properly cited!)

7701 Vaska Petakova, Miroslava Nedyalkova, Joanna Stoycheva, The Interplay between Diradical Character and Stability in Organic Molecules, Symmetry, 13, 1448 (2021)

7702 A. M. Kulakova, M. G. Khrenova, Relationship Between Matrix Metalloproteinase-2 Inhibition Constants With APP-IP Oligopeptide and Its Mutant Forms and Electronic Binding Descriptors, Russ. J. Phys. Chem. B, 15, 394 (2021)

7703 Min Zhou, Yicheng Xu, Yongliang Cui, et al., Search for Global Minimum Structures of P+2n+1(n = 1–15) Using xTB-Based Basin-Hopping Algorithm, Front. Chem. (2021)

7704 Xiao-Qin Lu, Hai-Gang Lu, Si-Dian Li, et al., Metal-centered monocyclic carbon wheel clusters with record coordination numbers in planar species, RSC Adv., 11, 27193 (2021)

7705 Ting Wan, Lixia Zhou, Ke Gong, et al., Molecular Insights into the separation mechanism of imidazole-based ionic liquid supported membranes, J. Mol. Liq. (2021)

7706 Dalal Z. Husein, Reda Hassanien, Mona Khamis, Cadmium oxide nanoparticles/graphene composite: synthesis, theoretical insights into reactivity and adsorption study, RSC Adv., 11, 27027 (2021)

7707 Louis-Charl Cloete Coetzee, Adedapo Adeyinka, Nomampondo Magwa, A Theoretical Investigation of Decorated NovelTriazoles as DSSCs in PV Devices, ResearchSquare (2021) (Multiwfn was not properly cited!)

7708 Bing Liu, Yongzhong Jia, Zezheng Zhang, et al., Separation of lithium isotopes by crown ether-room temperature ionic liquid-anisole friendly solvent system, J. Mol. Liq. (2021)

7709 Xin Gao, Juan Chen, Huinan Che, et al., Rationally constructing of a novel composite photocatalyst with multi charge transfer channels for highly efficient sulfamethoxazole elimination: Mechanism, degradation pathway and DFT calculation, Chem. Eng. J. (2021)

7710 Wanqiang Liu, Qian Liu, Chongchen Xiang, et al., Theoretical exploration of optoelectronic performance of PM6:Y6 series-based organic solar cells, Surf. Interf., 26, 101385 (2021)

7711 Jian Liu, Zongqiu Li, Mengwei Wang, et al., Solid-liquid phase equilibrium of N, N'-Diphenyl thiourea (DPTU) in twelve pure solvents: Solubility determination, correlation, molecular simulation and thermodynamic analysis, J. Chem. Thermodyn. (2021)

7712 Motahhare Emadoddin, Avat Arman Taherpour, Morteza Jamshidi, Photo-induced electron transfer of [C60 + Abacavir] nano-complex and feasibility of C60 fullerene application as a chemical shift reagent: a DFT/TD-DFT insights, J. Iran. Chem. Soc. (2021)

7713 Yifu Chen, Zewei Chang, Jiaxing Zhang, Junbo Gong, Bending for Better: Flexible Organic Single Crystals with Controllable Curvature and Curvature-Related Conductivity for Customized Electronic Devices, Angew. Chem. (2021)

7714 Rui Wang, Jia Wang, Yu Zhu, et al., A Covalent-Like Feature of Intermolecular Hydrogen Bonding in Energetic Molecules 3,6-Dihydrazino-s-tetrazine (DHT), Adv. Theory Simulat. (2021)

7715 Ranjit Bag, Sourav Gayen, Stutee Mohapatra, et al., Planar triple-decker and capped octahedral clusters of group-6 transition metals, J. Organomet. Chem. (2021)

7716 Yatao Zou, Pengpeng Teng, Weidong Xu, et al., Manipulating crystallization dynamics through chelating molecules for bright perovskite emitters, Nat. Commun., 12, 4831 (2021) (Multiwfn was not properly cited!)

7717 Valentina Ferraro, Roberto Sole, Marco Bortoluzzi, et al., Tris-isocyanide copper(I) complex enabling copper azide-alkyne cycloaddition in neat conditions, Appl. Oragnomet. Chem. (2021)

7718 Yuan Li, Mingxing Shi, Mingzhu Xia, Fengyun Wang, The enhanced adsorption of Ampicillin and Amoxicillin on modified montmorillonite with dodecyl dimethyl benzyl ammonium chloride: Experimental study and density functional theory calculation, Adv. Powder Technol. (2021)

7719 Oksana Fizer, Mykhajlo Filep, Valerii Pantyo, et al., Structural Study and Antibacterial Activity of Cetylpyridinium Dodecyl Sulfate Ion Pair, Biointerf. Res. Appl. Chem., 12, 3501 (2022)

7720 А.А. Пышкин, Э.М.Хамитов, С.П. Иванов, КОНФОРМАЦИОННЫЙ АНАЛИЗ И ОЦЕНКА ЭЛЕКТРОСТАТИЧЕСКОГО ПОТЕНЦИАЛА5-(1-ПЕНТИЛ-4-МЕТИЛ-1,2,3-ТРИАЗОЛ-4-ИЛ)-6-МЕТИЛУРАЦИЛА, Вестник Башкирского университета, 26, 321 (2021)

7721 Yan Li, Zhilin Li, Zhiqiang Zhang, Mechanism and regio- and stereoselectivity in NHC-catalyzed reaction of 2-bromoenals with β-ketoamides, Mol. Catal., 513, 111790 (2021)

7722 Jiabin Huang, Xiaoqing Wu, Qifeng Hou, et al., Molecular Orbital Insight into the Near-Threshold Photoionization Cross Sections of Monocyclic Substituted Aromatic Compounds, Energy Fuels (2021)

7723 Yunjian Cao, Lingling Wang, Ziqi Liu, et al., Theoretical study on the sensing mechanism of chalcone-based fluorescence probe for detecting hydrogen sulfide and biothiols, New J. Chem. (2021)

7724 Osvaldo Yañez, Rodrigo Báez-Grez, Diego Inostroza, et al., Kick–Fukui: A Fukui Function-Guided Method for Molecular Structure Prediction, J. Chem. Inf. Model. (2021)

7725 Yongqi Zhao, Jinxiao Dou, Aoran We, et al., Highly efficient and reversible low-concentration SO2 absorption in flue gas using novel phosphonium-based deep eutectic solvents with different substituents, J. Mol. Liq. (2021)

7726 Sheng-Jie Lu, Evolution of the structural and electronic properties, and dynamical fluxionality of B2Gen−/0 (n = 3–12) clusters: emergence of B2 unit endohedral pentagonal structure and aromaticity at n = 10, Mol. Phys. (2021)

7727 Fang Yong, Junxia Yang, Zhaomin Wei, et al., Catalyzed Stereo-selective Hydrogenation of Ynamides to Give Enamines: Ethanol as a Hydrogen Donor, J. Organomet. Chem. (2021)

7728 M. Vimala, S. Stella Mary, R. Ramalakshmi, et al., Computational prediction of polar and non-polar solvent effect on the electronic property of N-BOC- Piperidine-4-Carboxylic acid, J. Mol. Liq. (2021)

7729 Xin He, Meng Li, Donghai Yu, et al., Conformational changes for porphyrinoid derivatives: an information-theoretic approach study, Theor. Chem. Acc., 140, 123 (2021)

7730 Chunlin Xu, Chuang Yao, Shaohui Zheng, Effects of lateral-chain thiophene fluorination on morphology and chargetransport of BDT-T based small molecule donors: A study with multiscale simulations, ChemRxiv (2021)

7731 Guocui Wu, Wenjia Kong, Yue Gao, et al., Removal of chloramphenicol by sulfide-modified nanoscale zero-valent iron activated persulfate: Performance, salt resistance, and reaction mechanisms, Chemosphere (2021) (Multiwfn was not properly cited!)

7732 Jing Ding, Qingwei Gao, Bingxin Cui, et al., Solar-assisted electrooxidation process for enhanced degradation of bisphenol A: Performance and Mechanism, Sep. Purif. Technol. (2021)

7733 Zhenkang Wang, Haoqing Ji, Luozeng Zhou, et al., All-Liquid-Phase Reaction Mechanism Enabling Cryogenic Li–S Batteries, ACS Nano (2021)

7734 Maria G. Khrenova, Fedor D. Mulashkin, Alexander V. Nemukhin, Modeling Spectral Tuning in Red Fluorescent Proteins Using the Dipole Moment Variation upon Excitation, ChemRxiv (2021)

7735 Ranjini Sarkar, Tarun Kumar Kundu, Density functional theory-based analyses on selective gas separation by β-PVDF-supported ionic liquid membranes, J. Mol. Graph. Model. (2021)

7736 Sabir Ali Siddique, Muhammad Arshad, Sabiha Naveeda, et al., Efficient tuning of zinc phthalocyanine-based dyes for dye-sensitized solar cells: a detailed DFT study, RSC Adv., 11, 27570 (2021)

7737 Hadi Kargar, Mehdi Fallah-Mehrjardi, Reza Behjatmanesh-Ardakani, et al., Experimental and theoretical studies of new dioxomolybdenum complex: Synthesis, characterization and application as an efficient homogeneous catalyst for the selective sulfoxidation, Inorg. Chim. Acta (2021)

7738 Zhihao Zhou, Qingquan Qiu, Yanxing Zhao, et al., Calculations and analyses of molecular features and properties of nitrogen / carbon tetrafluoride mixture, Comput. Theor. Chem. (2021)

7739 Lingfeng Wang, Ying Qian, A SOCT-ISC type photosensitizer coumarin-BODIPY promoted by AIE effect: Mechanism of singlet oxygen generation, simulated PDT in A-549 cells and fluorescence imaging in zebrafish, Dyes Pigments, 195, 109711 (2021)

7740 Wei-Te Lin, Ya-Jyun Shih, Tzu-Jeng Hsu, Wei-Ping Hu, Noble Gas in a Ring, Molecules, 26, 4677 (2021)

7741 Suwen Liu, Peng Zhu, Shuhui Zou, Saeideh Ebrahimiasl, Theoretical evaluation of central ring doped Hexa-peri-hexabenzocoronene as Gamma-butyrolactone drug sensors, Comput. Theor. Chem. (2021)

7742 Feixiang Ji, Yurong Guo, Mengqi Wang, et al., New insights into ESIPT mechanism of three sunscreen compounds in solution: A combined experimental and theoretical study, Coll. Surf. B, 207, 112039 (2021)

7743 An Ning, Ling Liu, Lin Ji, Xiuhui Zhang, Molecular-level evidence for marine aerosol nucleation of iodic acid and methanesulfonic acid, Preprints (2021)

7744 Jun Zhang, Tian Lu, Efficient Evaluation of Electrostatic Potential with Computerized Optimized Code, Phys. Chem. Chem. Phys. (2021)

7745 Chaima Daghar, Noureddine Issaoui, Houda Marouani, et al., Molecular structure, spectroscopy, quantum chemical and antibacterial activity investigations of 2-methylbenzylammonium perchlorate, J. Mol. Struct. (2021)

7746 Mrinal Kanti Dash, Subhra Das, Santanab Giri, et al., Comprehensive in silico study on Lithiated Triazine isomers and its H2 storage efficiency, J. Indian Chem. Soc. (2021)

7747 Hai Zhang, Xu-Feng Zang, Yan-Ping Hong, Zhen-E. Chen, Theoretical and photovoltaic investigations of 1,3,5-triazine-based photosensitizers achieving highly efficient DSSCs, Synthetic Met., 280, 116882 (2021)

7748 S. Chithra, G. Mani, M. Kumar, et al., Anti microbial activity, Molecular Profiling, Electronic properties and Molecular docking investigations of 5–[1-hydroxy–2–(isopropylamino)ethyl] benzene– 1,3– diol, J. Mol. Struct. (2021)

7749 Shunsaku Yasumura, Taihei Ueda, Hajime Ide, et al., Local structure and NO adsorption/desorption property of Pd2+ cations at different paired Al sites in CHA zeolite, Phys. Chem. Chem. Phys. (2021)

7750 Gaber A. M. Mersal, Hamdy S. El-Sheshtawy, I.S. Yahia, Khaleel I. Assaf, Enhanced Adsorption of CO2 on Cellulose and Chitosan Surface by H2O Co-Adsorption, Comput. Theor. Chem. (2021)

7751 Chong Wang, Chen Guo, Conversion of dinitrogen to ammonia by rhenium doped graphyne, Int. J. Hydrogen Energ. (2021)

7752 G. Bharathy, Johanan Christian Prasana, S. Muthu, Evaluation of electronic and biological interactions between N-[4-(Ethylsulfamoyl)phenyl]acetamide and some polar liquids (IEFPCM solvation model) with Fukui function and molecular docking analysis, J. Mol. Liq. (2021)

7753 Nabi Javadi, Mojtaba Rezaeian, Hossein Fakhraian, The conglomerate crystal formation of methoxetamine salts in the presence of some organic achiral anions: a theoretical approach, Supramol. Chem. (2021)

7754 Zibo Wu, Mengqi Wang, Yurong Guo, et al., Nonadiabatic Dynamics Mechanism of Chalcone Analogue Sunscreen FPPO-HBr: Excited State Intramolecular Proton Transfer Followed by Conformation Twisting, J. Phys. Chem. B (2021)

7755 Zhong-Quan Wang, Yi-Rong Liu, Chun-Yu Wang, et al., The nucleation mechanism of succinic acid involved sulfuric acid - dimethylamine in new particle formation, Atmos. Environ. (2021)

7756 Naila Naeem, Tahreem Tahir, Muhammad Ans, et al., Molecular engineering strategy of naphthalimide based small donor molecules for high-performance organic solar cells, Comput. Theor. Chem., 1204, 113416 (2021)

7757 Umer Yaqoob, Sidra Rafiq, Shafiq-ur Rehman, et al., Designing and Comparative Analysis of 3D Subphthalocyanines Based Non-Fullerene Acceptor Molecules as an Efficient Material for Organic Solar Cells, Optik (2021)

7758 Yumiao Ma, Zhaohong Wang, Boosting Palladium Catalyzed Aryl–Nitro Bond Activation Reaction by Understanding the Electronic, Electrostatic and Polarization Effect: A Computational Study from Basic Understanding to Ligand Design (2021)

7759 Ding-Qiu Dai, Li Song, Yu Liang, et al., Heteroleptic cuprous complexes of a diimine MePBO ligand and their structure influence on phosphorescent color: Syntheses, structure characterizations, properties and TD-DFT calculations, J. Inorg. Gen. Chem. (2021)

7760 Hadi Kargar, Mehdi Fallah-Mehrjardi, Reza Behjatmanesh-Ardakani, et al., Synthesis, spectral characterization, SC-XRD, HSA, DFT and catalytic activity of a dioxidomolybdenum complex with aminosalicyl-hydrazone Schiff base ligand: An experimental and theoretical approach, Polyhedron, 208, 115428 (2021)

7761 Agustina Bongioanni, Matías I. Sancho, María S. Bueno, et al., Binary systems of albendazole desmotropes with amino-acids: experimental and theoretical studies, J. Mol. Liq. (2021)

7762 Said Tighadouini, Othmane Roby, Salma Mortada, et al., Crystal structure, physicochemical, DFT, optical, keto-enol tautomerization, docking, and anti-diabetic studies of (Z)-pyrazol β-keto-enol derivative, J. Mol. Struct. (2021)

7763 Taoufik Rohand, Hicham Ben EL Ayouchia, Hafid Achtak, et al., Design, synthesis, DFT calculations, molecular docking and antimicrobial activities of novel cobalt, chromium metal complexes of heterocyclic moiety-based 1,3,4-oxadiazole derivatives, J. Biomol. Struct. Dyn. (2021)

7764 Arafat Md Yasir, Jie Ma, Xiaoxue Ouyang, et al., Effects of selected functional groups on nanoplastics transport in saturated media under diethylhexyl phthalate co-contamination conditions, Chemosphere (2021)

7765 Yanyun Zhao, Xueli Cheng, Isomerization energies and surface electrostatic potential analyses on nitriles and isocyanides, J. Mol. Model., 27, 257 (2021)

7766 Mohamed A. Zakariax, Mohammed Alazmi, Kanubhai D. Katariya, et al., Mesomorphic Behaviour and DFT Insight of Arylidene Schiff Base Liquid Crystals and Their Pyridine Impact Investigation, Crystals, 11, 978 (2021)

7767 Yaoyang Liu, Sheng Liu, Zhibin Liu, et al., A comparative study on the coordination of diglycolamide isomers with Nd(III): extraction, third phase formation, structure, and computational studies, RSC Adv., 11, 27969 (2021)

7768 Andleeb Mehmood, Xiaowei Xu, Waseem Raza, et al., Computational study of the copolymerization mechanism of ethylene with methyl 2-acetamidoacrylate catalyzed by phosphine-sulfonate palladium complexes, New J. Chem. (2021)

7769 Shuzhi Hu, Liwen Wang, Xianzhi Yuan, et al., Viologen-Decorated TEMPO for Neutral Aqueous Organic Redox Flow Batteries, Energy Mater. Adv. (2021)

7770 Tingting Zhu, Ping Ning, Influence mechanism of supports for the adsorption and dissociation of H2O and toluene in toluene steam reforming, Appl. Surf. Sci., 569, 151008 (2021)

7771 Yu-Shu Han, Shuhao An, Jialin Dai, et al., Defect-Engineering of Anionic Porous Aromatic Frameworks for Ammonia Capture, ACS Appl. Polym. Mater. (2021)

7772 Oliver Loveday, Jorge Echeverría, Methyl groups as widespread Lewis bases in noncovalent interactions, Nat. Commun., 12, 5030 (2021)

7773 Yuchen Bai, Hui Jiang, Yingjie Zhang, et a., Hydrophobic Moiety of Capsaicinoids Haptens Enhancing Antibody Performance in Immunoassay: Evidence from Computational Chemistry and Molecular Recognition, J. Agric. Food Chem. (2021)

7774 Xiao Wu, Dongdong Kang, Nan Liu, et al., Microstructure manipulation in PVDF/SMA/MWCNTs ultrafiltration membranes: Effects of hydrogen bonding and crystallization during the membrane formation, Sep. Purif. Technol. (2021)

7775 Linna Liang, Ye Zhong, Yiqiang Xu, et al., Cyanoborohydride (CBH)-based hypergolic coordination compounds for versatile fuels, Chem. Eng. J., 426, 131866 (2021)

7776 Valerii V. Karpov, Aleksandra M. Puzyk, Peter M. Tolstoy, Elena Yu. Tupikina, Hydration of selenolate moiety: Ab initio investigation of properties of OH⋯Se(-) hydrogen bonds in CH3Se(-)⋯(H2O)n clusters, J. Comput. Chem. (2021)

7777 Natarajan Sathiyamoorthy Venkataramanan, Ambigapathy Suvitha, Royoji Sahara, Yoshiuki Kawazoe, Intermolecular interactions in microhydrated ribonucleoside and deoxyribonucleoside: A computational study, Comput. Theor. Chem. (2021)

7778 Saheed A.Ganiyu, Oluwole Ajumobi, Abdulkadir Tanimu, et al., Mechanistic insights into the ultra-deep desulfurization of liquid fuel on date-seed derived hierarchical porous carbon, Surf. Interf. (2021)

7779 H.S. Nagendra Prasad, A.P. Ananda, T.N. Lohith, et al., Design, Synthesis, Molecular docking and DFT computational insight on the structure of Piperazine sulfynol derivatives as a new antibacterial contender against superbugs MRSA, J. Mol. Struct. (2021)

7780 Haozhong Wu, Ganggang Li, Juanjuan Luo, et al., Tunable Intramolecular Charge Transfer Effect on Diphenylpyrazine-Based Linear Derivatives and Their Expected Performance in Blue Emitters, Adv. Opt. Mater. (2021)

7781 Hang Yao, Lei Ni, Peihong Wu, et al., Thermal hazard and pyrolysis mechanism of tetrazolo[1,5-a]pyridine by TG, DSC, ARC, TG-MS and DFT methods, J. Anal. Appl. Pyrol., 159, 105299 (2021)

7782 Tímea Benkó, Dávid Lukács, Krisztina Frey, et al., Redox-inactive metal single-site molecular complexes: a new generation of electrocatalysts for oxygen evolution? Catal. Sci. Technol. (2021)

7783 Jerónimo Laiolo, Priscila Ailin Lanza, Oscar Parravicini, et al., Structure activity relationships and the binding mode of quinolinone-pyrimidine hybrids as reversal agents of multidrug resistance mediated by P-gp, Sci. Rep., 11, 16856 (2021)

7784 B. Queen Sheeba, M. Sony Michael Mary, M. Amalanathan, C. Besky Job, Structural and vibrational spectral investigation on the identification of Non-Linear Optical properties and wave function analyses (electrostatic potential, electron localisation function, localised orbital locator) of 3-Ethoxy Salicilaldehyde, Mol. Simulat. (2021)

7785 Liying Song, Xuan Meng, Jinfeng Zhao, et al., Effects of azole rings with different chalcogen atoms on ESIPT behavior for benzochalcogenazolyl-substituted hydroxyfluorenes, Spectrochim. Acta A (2021) (Multiwfn as not properly cited!)

7786 Barbara Bankiewicz, Stephan Kupfer, Piotr Matczak, Tuning the metal–ligand bond in the σ-complexes of stannylenes and azabenzenes, J. Comput. Chem. (2021)

7787 Bhavya Nelligere Revanna, Mahendra Madegowda, Dithiane Based Boronic Acid as a Carbohydrate Sensor in an Aqueous Solution at pH 7.5: Theoretical and Experimental Approach, J. Fluoresc. (2021)

7788 Taisuke Matsuno, Seiya Terasaki, Kanako Kogashi, et al., A hybrid molecular peapod of sp2- and sp3-nanocarbons enabling ultrafast terahertz rotations, Nat. Commun., 12, 5062 (2021)

7789 Chun-Xiao Jiang, Bo Yu, Ya-Mei Miao, et al., Indole Alkaloids from a Soil-Derived Clonostachys rosea, J. Nat. Prod. (2021)

7790 S.Sarala, S.K. Geetha, S.Muthu, Ahmad Irfan, Probing Solvent effect and strong and weak interactions in 2-Nitrophenyl-hydrazine using Independent Gradient Model and Hirshfeld from Wave function calculation, J. Mol. Liq. (2021)

7791 Ishfaq A. Bhat, Rahul Soman, Brijesh Chandra, et al., 10,15-Bis(ethoxycarbonyl)-5-(4-methoxycarbonylphenyl) B(III)subchlorin: A photosensitizer with high singlet oxygen producing efficiency, J. Porphyr. Phthalocrya. (2021)

7792 Xueliang Li, Xiaoyu Zhang, Jianzhong Chen, et al., The mechanical properties and creep behavior of epoxy polymer under the marine environment: A molecular dynamics investigation, Mater. Today Commun., 28, 102737 (2021) (Multiwfn was not properly cited!)

7793 Elizabeth A. Recker, David Hardy, Grace I. Anderson, et al., Covalently linked hydrogen bond donors: The other side of molecular frustration in deep eutectic solvents, J. Chem. Phys., 155, 084502 (2021)

7794 Dongbo Zhao, Xin He, Meng Li, et al., Density functional theory studies of boron clusters with exotic properties in bonding, aromaticity and reactivity, Phys. Chem. Chem. Phys., (2021)

7795 Zhen Cheng, Zhen-qi Zhang, Qing Ma, et al., A potential insensitive-highly-energetic material through conjugation-promoted N-oxidation strategy, Chem. Eng. J. (2021)

7796 Mingna Zheng, Yanwei Li, Weiliang Dong, et al., Computational Biotransformation of Polyethylene Terephthalate by Depolymerase: A QM/MM Approach, J. Harzard. Mater. (2021)

7797 Hao-Ran Wang, Chong Zhang, Cheng-Guo Sun, et al., Theoretical design of high-nitrogen energetic molecules: Performance prediction of pentazole-based derivatives, ResearchSquare (2021)

7798 D.V.Bogdanovich, A.I.Tsar'kova, I.K.Petrushenko, Hydrogen Physisorption on BNC Heterostructures: A Systematic Theoretical Study, J. Nano- Electro. Phys., 13, 04026 (2021)

7799 Jingwen Yuan, Yingxiang Zhai, Keliang Wan, Sustainable afterglow materials from lignin inspired by wood phosphorescence, Cell Rep. Phys. Sci. (2021)

7800 Chenggang Li, Yingqi Cui, Hao Tian, et al., Systematic investigation of geometric structures and electronic properties of lithium doped magnesium clusters, Comput. Mater. Sci., 200, 110800 (2021)

7801 Eyad A. Younes, Maryam F. Abdollahi, Anas J. Rasras, Yuming Zhao, Joint experimental and computational studies of a cyanomethylcarbamoyl-bridged pyrene–dinitrobenzene molecular ensemble, J. Mol. Struct. (2021)

7802 G. Vijayakumari, N. Iyandurai, S. Muthu, et al., Structural, spectral, electronic and optical investigations of D-(-)-alpha-Phenylglycine: protease kinase inhibitor, Spectrosc. Lett. (2021)

7803 Suyang Li, Yingxin Sun, Sheng Han, Qianggen Li, A Theoretical Investigation on the Hydrodesulfurization Mechanism of Hydrogenated Thiophene Over Cu-mo Modi, ResearchSquare (2021)

7804 Soumia Mekahlia, Tahar Douadi, Chitosan–ZnO nanocomposite from a circular economy perspective: in situ cotton-used fabric recycling and the nanocomposite recovering, Polym. Bull. (2021)

7805 Xing Gao, Iram Hassan, Yutao Peng, et al., Behaviors and influencing factors of the heavy metals adsorption onto microplastics: A review, J. Clean. Prod., 319, 128777 (2021) (Multiwfn was not properly cited!)

7806 P. Wu, L. Zhou, S. Xia, L. Yu, Synthesis of luminescent cocrystals based on fluor­an­thene and the analysis of weak inter­actions and photophysical properties, Acta Cryst., C77, 551 (2021)

7807 Tian Lu, Zeyu Liu, Qinxue Chen, Comment on "18 and 12 – Member carbon rings (cyclo[n]carbons) – A density functional study", Mat. Sci. Eng. B-Adv., 273, 115425 (2021) DOI: 10.1016/j.mseb.2021.115425

7808 Zilin Meng, Zikai Liu, Jiaxuan Fan, et al., Perfluoro octanoic acid-modified magnetic hyperbranched polyamideamine as a sorbent for the extraction of fluorine-containing pesticides from water samples, J. Sep. Sci. (2021)

7809 Tian Lu, Simple, reliable, and universal metrics of molecular planarity, 27, 263 (2021)

7810 Runze Liu, Fangjian Shang, Ying Xiong, et al., A combined experimental and theoretical investigation on the excited state dynamics of 2,4,6-trinitrotoluene (TNT) in DMSO solvent, Phys. Chem. Chem. Phys. (2021)

7811 S. Sarala, S. K. Geetha, S. Muthu, Ahmad Irfan, Computational investigation, comparative approaches, molecular structural, vibrational spectral, non-covalent interaction (NCI), and electron excitations analysis of benzodiazepine derivatives, J. Mol. Model., 27, 266 (2021)

7812 Adnan Ali Khan, Imran Muhammad, Rashid Ahmad, Iftikhar Ahmad, Penta graphene: a superior anode material for Mg-ion batteries with high specific theoretical capacity, Ionics (2021)

7813 Zexiu An, Jianfei Sun, Qiong Mei, et al., Unravelling the effects of complexation of transition metal ions on the hydroxylation of catechol over the whole pH region, J. Environ. Sci., 115, 392 (2022)

7814 Zhengran Wang, Qiao Zhou, Bifa Cao, et al., Theoretical study on the mechanism for the ESDPT process of asymmetric Schiff base ligand, Chin. Phys. B (2021) (Multiwfn was not properly cited!)

7815 Shuguo An, Aiyou Hao, Pengyao Xing, Halogen Bonding Mediated Hierarchical Supramolecular Chirality, ACS Nano (2021)

7816 Xintian Zhao, Gerui Pei, Song Xu, et al., Endohedral group-14-element clusters TM@E9 (TM = Co, Ni, Cu; E = Ge, Sn, Pb) and their low-dimensional nanostructures: A first-principles study, Phys. Chem. Chem. Phys. (2021)

7817 Fan Yang, Linlin Yang, Longchang Xu, et al., 3D-printed smartphone-based device for fluorimetric diagnosis of ketosis by acetone-responsive dye marker and red emissive carbon dots, Microchim. Acta, 188, 306 (2021)

7818 Mhamad Chrayteh, Ecaterina Burevschi, Donatella Loru, et al., Disentangling the complex network of non-covalent interactions in fenchone hydrates via rotational spectroscopy and quantum chemistry, Phys. Chem. Chem. Phys. (2021)

7819 Shenyang Su, Xiuning Liang, Hua Fang, The effect of different substituent on ESIPT fluorescence features of 2-(2'-hydroxyphenyl)-4-chloro-methylthiazole derivatives: A DFT/TD-DFT study, Chin. Phys. B (2021)

7820 Mitra Sanie, Ehsan Zahedi, Seyed Hosein Ghorbania, Ahmad Seif, Insights into the kinetics and molecular mechanism of the Newman–Kwart rearrangement, New J. Chem. (2021)

7821 Zhi-Hao Ma, Xian-Yong Wei, Juan Gui, et al., Selective Enrichment of Carbazole from an Anthracene Slag by Extraction: Experiment and Simulation, J. Mol. Liq. (2021)

7822 Aditi Roy, Ranjoy Das, Debadrita Roy, et al., Encapsulated hydroxychloroquine and chloroquine into cyclic oligosaccharides are the potential therapeutics for COVID-19: insights from first-principles calculations, J. Mol. Struct. (2021)

7823 Hong Huang, Dong-Xia Zhao, Zhong-Zhi Yang, Theoretical study of enantioenriched aminohydroxylation of styrene catalyzed by an engineered hemoprotein, J. Phys. Org. Chem. (2021)

7824 Kono H. Lemke, Structure and solvation dynamics of the hydroxide ion in ice-like water clusters: a CCSD(T) and car–parrinello molecular dynamics study, Phys. Chem. Chem. Phys. (2021)

7825 Rabia Nazir, Junaid Yaqoob, Muhammad Usman Khan, et al., An effective strategy for tuning nonlinear optical response of N-atom functionalized corannulene by alkali metals doping: First theoretical insight, Comput. Theor. Chem. (2021) (Multiwfn was not properly cited!)

7826 Wei Fan, Yi Han, Xuhui Wang, et al., Expanded Kekulenes, J. Am. Chem. Soc., 143, 13908 (2021)

7827 Md Al Mamunur Rashid, Kyusang Ahn, Jonggu Jeon Methodolog, et al., Quantum Mechanical/Molecular Mechanical Approach for the Simulation of UV-Vis Absorption Spectra of π-Conjugated Oligomers, J. Mol. Liq. (2021)

7828 Peng Liu, Bing Hu, Yu Li, et al., Double-Regiodetermining-Stages Mechanistic Model Explaining the Regioselectivity of Pd-Catalyzed Hydroaminocarbonylation of Alkenes with Carbon Monoxide and Ammonium Chloride, J. Org. Chem. (2021)

7829 Jia Deng, Xiang Zhan, Feng Wu, et al., Fast dechlorination of trichloroethylene by a bimetallic Fe(OH)2/Ni composite, Sep. Purif. Technol., 278, 119597 (2021)

7830 Chunmei Feng, Lin Cheng, Huiyan Ma, et al., Unraveling the Mechanism of Aerobic Alcohol Oxidation by a Cu/pytl-β-Cyclodextrin/TEMPO Catalytic System under Air in Neat Water, Inorg. Chem. (2021)

7831 Guanjie Wang, Min Zhang, Yezhi Guan, et al., Desymmetrization of Cyclic 1,3-Diketones under N-Heterocyclic Carbene Organocatalysis: Access to Organofluorines with Multiple Stereogenic Centers, Research, 2021, 9867915 (2021)

7832 Yongpan Tian, Wenwen Chen, Chengcheng Wang, et al., Computational study for the electrophilic reactivity prediction of crown ethers, J. Mol. Liq., 341, 117418 (2021)

7833 Hua Qiang, Mingzhu Xia, Fengyun Wang, et al., The highly specific detection and mechanism of Cu-MOF-74 fluorescent probe to Amino trimethylene phosphonic acid: experimental study and theoretical calculation of quantum chemistry, J. Mol. Liq. (2021)

7834 C. Dabora Vincy, J. D. Deephlin Tarika, X.D. Divya Dexlin, et al., Exploring the Antibacterial Activity of 1, 2 Diaminoethane Hexanedionic Acid by Spectroscopic, Electronic, ELF, LOL, RDG Analysis and Molecular Docking Studies using DFT method, J. Mol. Struct. (2021)

7835 Jie Zhu, Dejian Shen, Jingjing Xie, et al., Mechanism of urea decomposition catalyzed by Sporosarcina pasteurii urease based on quantum chemical calculations, Mol. Simulat. (2021)

7836 Z. Büyükmumcu, F. Selampinar, Revisiting UF6, NpF6 and PuF6 for Bonding and Molecular Surface Analysis within Density Functional Theory: Comparative Study at Different Theory Levels with the Same Basis Set, Polyhedron (2021)

7837 Amlan Jyoti Kalita, Shahnaz Sultana Rohman, Chayanika Kashyap, et al., Boron-Boron Quadruple Bond in Li3B2- and Li4B2 Clusters, Phys. Chem. Chem. Phys. (2021) (Multiwfn was not properly cited!)

7838 Zeyu Guo, Chenli Wei, Sifan Wang, et al., Crystal Structure Analysis of three (E)-N-(3-methyl, 5-fluorinephenyl)-2-(4-substituted benzylidene)thiosemicarbazone Derivatives: Experimental and Theoretical Studies, J. Mol. Struct. (2021) (Multiwfn was not properly cited!)

7839 Yao Li, Xiaoyong Yu, Xin Chen, et al., Underlying mechanisms for the impacts of molecular structures and water chemistry on the enrichment of poly/perfluoroalkyl substances in aqueous aerosol, Sci. Total Environ. (2021)

7840 Qiuping Guan, Hailong Wang, Xueye Wang, Theoretical research on molecular motors based on 4,5-diazafluorenyl coordination motifs, J. Phys. Org. Chem. (2021)

7841 Xuan Ji, Xiaomei Liu, Muzi Li, et al., Study of the Redox Potentials of Benzoquinone and Its Derivatives by Combining Electrochemistry and Computational Chemistry, J. Chem. Educ. (2021)

7842 P.M.Fasila, Ameen Rahana, A.R. Biju, Theoretical investigation of energetic performance and impact sensitivities of nitro and trinitromethyl substituted ozonides of ethylene and cyclopentene, Comput. Theor. Chem., 1205, 113425 (2021)

7843 Qin Huang, Ping Yu, Li-Hua He, et al., Mononuclear Copper(I) Complexes Bearing 1,3-Bis(diphenylphosphino)propane and Functional 6-Cyano-2,2′-bipyridine Ligands, J. Mol. Struct. (2021)

7844 Guojun Zhou, Qiqiong Ren, Maxim S. Molokeev, et al., Unraveling the Ultrafast Self-assembly and Photoluminescence in Zero-Dimensional Mn2+-Based Halides with Narrow-Band Green Emissions, ACS Appl. Electron. Mater. (2021)

7845 Xiumin Liu, Yi Wang, Yuxi Wang, et al., Solvent effect on the excited-state intramolecular double proton transfer of 1,3-bis(2-pyridylimino)-4,7-dihydroxyisoindole, Photochem. Photobiol. Sci. (2021)

7846 Himadri S. Karmakar, Chandan Kumar, Neha Rani Kumar, et al., Polycyclic Arene-Fused Selenophenes via Site Selective Selenocyclization of Arylethynyl Substituted Polycyclic Arenes, J. Org. Chem. (2021)

7847 Fang Wang, Xiaolin Sun, Jianan Zan, et al., Terahertz spectra and weak intermolecular interactions of nucleosides or nucleoside drugs, Spectrochim. Acta A, 265, 120344 (2021)

7848 Olatunde P. Olademehin, Thomas L. Ellington, Kevin L. Shuford, Toward Quantum Confinement in Graphitic Carbon Nitride-Based Polymeric Monolayers, J. Phys. Chem. A (2021)

7849 İskender Muz, Fahrettin Göktaş, Mustafa Kurban, A density functional theory study on favipiravir drug interaction with BN-doped C60 heterofullerene, Phys. E, 135, 114950 (2022)

7850 Hanan A.Al-Ghulikah, Aamal A.Al-Mutairi, Hanan M.Hassan, et al., Reactivity properties and adsorption behavior of a triazole derivative – DFT and MD simulation studies, J. Mol. Liq. (2021)

7851 Yuanyuan Wang, Ziqi Hu, Wangqiang Shen, et al., Capturing a Tetratomic Nitrogen Ring cyclo-N4 inside an Aza[ 82 ]fullerene, ResearchSquare (2021)

7852 Do Hyeon Kim, Adem H. Kulahlioglu, Hae Wook Han, et al., Tunable Optical Absorption of Graphene Quantum Dots with Transition Metal Adatom, 2021 IEEE 21st International Conference on Nanotechnology (NANO) (2021)

7853 Saravanapriya Arumugam, Abiram Angamuthu, Praveena Gopalan, Molecular Insights on the Dihydrogen Bond Properties of Metal Borohydride Complexes upon Ammoniation, ECS J. Solid State Sc. (2021)

7854 Gang Sun, Xin-Hui Wang, Jing Li, et al., Effect of hybridized local and charge transfer molecules rotation in excited state on exciton utilization, Sci. Rep. 11, 17686 (2021)

7855 Qian Wang, Zhen Wu, Penghua Qin, et al., Photoregulated Morphological Transformation of Spiropyran Derivatives Achieving the Tunability of Interfacial Hydrophilicity, Langmuir (2021)

7856 Ali Saberinasab, Heidar Raissi, Hassan Hashemzadeh, Molecular insight into the role of polyethylene glycol and cholesterol on the performance of graphene-based nanomaterials in Blood-brain barrier delivery, J. Mol. Liq. (2021)

7857 Aihua Cheng, Rui Wang, Zheng Liu, et al., Charge “Skin Behavior” of Gold Superatoms, J. Phys. Chem. Lett., 12, 8713 (2021)

7858 Ke Duan, Yunhui Zhu, Zhang Liu, et al., A Wide-Bandgap, High-Mobility Electron-Transporting Material Containing a 9,9′-Spirobithioxanthene Skeleton, Chem. Eng. J. (2021)

7859 Hongbin Zhan, Hengwei Zhang, Yi Wang, et al., Exploring the relationship between the “ON-OFF” mechanism of fluorescent probes and intramolecular charge transfer properties, Spectrochim. Acta A (2021)

7860 Mengchen Zhang, Peishan Li, Mingjie Li, et al., Controlling assembly behaviors of laminar GO membranes in organic solvents by altering GO-solvent interactions, J. Membrane Sci. (2021) (Multiwfn was not properly cited!)

7861 Manish Kumar Tripathi, Venkatnarayan Ramanathan, Conformational stability and structural analysis of methanethiol clusters: a revisit, RSC Adv. (2021)

7862 Lijuan Wang, Jian-Hong Dai, Yan Song, The substituent effect on the photophysical and charge transport property of the non-planar dibenzo[a,m]rubicenes, New J. Chem. (2021)

7863 Lei Liu, Bingqing Sun, Ran Ding, Yueyuan Mao, Role of the Weak Interactions during the 2,4,6-Trinitrophenol Detecting Process of a Fluorescein-Based Sensor, J. Phys. Chem. A (2021)

7864 Mohsen Doust Mohammadi, Hewa Y. Abdullah, George Biskos, Somnath Bhowmick, Effect of Al- and Ga-doping on the adsorption of H2SiCl2 onto the outer surface of boron nitride nanotube: a DFT study, Comptes Rendus. Chimie, 24, 291 (2021)

7865 Min Liu, Xun Han, Zhong Huang, et al., Construction Strategies for High-nitrogen M8N60 Complexes with High Detonation Heat and Controllable Stability, Polyhedron (2021)

7866 Guang-Bin Shen, Li Xie, Yun-Xia Wang, et al., Quantitative Estimation of the Hydrogen-Atom-Donating Ability of 4-Substituted Hantzsch Ester Radical Cations, ACS Omega (2021)

7867 Qingtang Yuan, Yanmin Yu, Zhicheng Sun, Xufeng Song, Enhancing the Photoelectric Properties of Zinc Porphyrin Dyes by Introducing Five-Membered Heterocyclic Rings into the Electron Donor: A Density Functional Theory and Time-Dependent Density Functional Theory Study, ACS Omega (2021)

7868 Marco V. Velarde-Salcedo, Joel Sánchez-Badillo, Marco Gallo, Jorge López-Lemus, Excess chemical potential of thiophene in [C4MIM] [BF4, Cl, Br, CH3COO] ionic liquids, determined by molecular simulations, RSC Adv., 11, 29394 (2021)

7869 Júlia Barabás, Piero Ferrari, Vladimir Kaydashev, et al., The effect of size, charge state and composition on the binding of propene to yttrium-doped gold clusters, RSC Adv., 11, 29186 (2021)

7870 Jie Xue, Jingyi Xu, Jiajun Ren, et al., Intermolecular charge-transfer aggregates enable high-efficiency near-infrared emissions by nonadiabatic coupling suppression, Sci. China Chem. (2021)

7871 Qinxue Yang, Ying Yan, Xiaofang Yang, et al., The effect of complexation with metal ions on tetracycline degradation by Fe2+/3+ and Ru3+ activated peroxymonosulfate, Chem. Eng. J. (2021)

7872 Fateme Nattagh, Sharieh Hosseini, Mehdi D.Esrafili, Effects of B and N doping/codoping on the adsorption behavior of C60 fullerene towards aspirin: A DFT investigation, J. Mol. Liq. (2021)

7873 Takashi Kubo, Yuki Suga, Daisuke Hashizume, et al., Long Carbon–Carbon Bonding beyond 2 Å in Tris(9-fluorenylidene)methane, J. Am. Chem. Soc., 143, 14360 (2021)

7874 M. Ferdi Fellah, The reduced graphene oxide/WO3: Sensing properties for NO2 gas detection at room temperature, Diam. Relat. Mater., 119, 108593 (2021)

7875 Daniel J. Oldham, A Multiscale Investigation on the Underlying Mechanisms of Bio-Oil from Swine Manure on the Rejuvenation and Aging Resistivity of Recycled Asphalt Pavement, Dissertation of North Carolina A&T State University (2021) (Multiwfn was not properly cited!)

7876 Kurt F. Hoffmann, Anja Wiesner, Carsten Müller, et al., Structural proof of a [C–F–C]+ fluoronium cation, Nat. Commun., 12, 5275 (2021)

7877 Zhimin Gong, Gaobo Wang, Shuai Shao, et al., Co-degradation of coexisting pollutants methylparaben (mediators) and amlodipine in enzyme-mediator systems: Insight into the mediating mechanism, J. Harzard. Mater., 432, 127112 (2022) (Multiwfn was not properly cited!)

7878 Zichen Zhang, Hengjun Gai, Qun Li, et al., Effect anions on the hydrogenation of nitrobenzene over N-rich Poly(ionic liquid) supported Pd catalyst, Chem. Eng. J., 429, 132224 (2022) (Multiwfn was not properly cited!)

7879 Aleksandr S. Kazachenko, Feride Akman, Hafedh Abdelmoulahi, et al., Intermolecular hydrogen bonds interactions in water clusters of ammonium sulfamate: FTIR, X-ray diffraction, AIM, DFT, RDG, ELF, NBO analysis, J. Mol. Struct., 342, 117475 (2021)

7880 Imen Sayer, Dege Necmi, Houcine Ghalla, Houcine Naïli, Low pH-induced lone-pair activity in the hybrid (C6H10N2)[SnCl3]Cl: Chemical study and physical characterizations, J. Mol. Struct. (2021)

7881 Lihong Jia, Jingxiang Yang, Pingping Cui, et al., Uncovering Solubility Behavior of Prednisolone Form II in Eleven Pure Solvents by Thermodynamic Analysis and Molecular Simulation, J. Mol. Liq. (2021)

7882 Chenglong Ru, Tong Zhou, Jin Zhang, et al., Introducing Secondary Acceptors into Conjugated Polymers to Improve Photocatalytic Hydrogen Evolution, Macromolecules (2021) (Multiwfn was not properly cited!)

7883 T. N. Borodina, V. I. Smirnov, V. Yu. Serykh, I. B. Rozentsveig, π-STACKING INTERACTIONS IN NEW ARYLSULPHONYLAMINE-SUBSTITUTED DERIVATIVES OF IMIDAZO[2,1-b]THIAZOL, J. Mol. Struct. (2021)

7884 Ayesha Naveed, Rasheed Ahmad Khera, Urwah Azeem, et al., Tuning the optoelectronic properties of benzodithiophene based donor materials and their photovoltaic applications, Mater. Sci. Semicond. Proc., 137, 106150 (2022)

7885 Tehreem Asif, Rasheed Ahmad Khera, Ayesha Naveed, et al., Tuning the Optoelectronic Properties of Naphthodithiophene (NDT) for Designing of A-D-A Type Photovoltaic Materials, Optik (2021)

7886 Xing-Rong Peng, Qian Wang, Hui-Rong Wang, et al., FPR2-based anti-inflammatory and anti-lipogenesis activities of novel meroterpenoid dimers from Ganoderma, Bioorg. Chem. (2021) (Multiwfn was not properly cited!)

7887 Tomohiro Kimura, Shohei Hamada, Takumi Furuta, et al., Synthesis and Properties of ortho-t-BuSO2C6H4-Substituted Iodonium Ylides, Crystals, 11, 1085 (2021)

7888 Chenyang Zhang, Yong Zhang, Kun Fan, et al., Diradicals or zwitterions: The chemical states of m-benzoquinone and structural variation after storage of Li ions, CCS Chem. (2021)

7889 Nikita Y. Shmelev, Tesfu H. Okubazghi, Pavel A. Abramov, et al., Intramolecular aurophilic interactions in dinuclear gold(i) complexes with twisted bridging 2,2′-bipyridine ligands, Dalton Trans. (2021)

7890 Dugang Chen, Gang Nie, Yecheng Dang, Rational design of near-infrared fluorophores with phenolic D−A type structure and construction of a fluorescent probe for cysteine imaging, New J. Chem. (2021)

7891 Hitler Louis, Izubundu B. Onyebuenyi, Joseph O. Odeya, et al., Synthesis, characterization, and theoretical studies of the photovoltaic properties of novel reactive azonitrobenzaldehyde derivatives, RSC Adv., 11, 28433 (2021)

7892 Kai Zhang, Jianzhong Fan, Chuankui Wang, Lili Lin, High efficient T-shape deep-red thermally activated delayed fluorescence emitter: substitution position effect, Phys. Chem. Chem. Phys. (2021)

7893 Ming-Yang Li, Yi-Qi Pan, Guang-Yan Sun, Yun Geng, Charge Transfer Mechanisms Regulated by the Third Component in Ternary Organic Solar Cells, J. Phys. Chem. Lett., 12, 8982 (2021)

7894 Han Shi, Qixin Zhuang, Anna Zheng, et al., Antibacterial Mechanism of N-PMI and the Characteristics of PMMA-co-N-PMI Copolymer, ResearchSquare (2021) (Multiwfn was not properly cited!)

7895 Rui Yu, Sudip Pan, Zhong-hua Cui, OsB9−: An Aromatic Osmium-Centered Monocyclic Boron Ring, Front. Chem. (2021)

7896 Dongdong Feng, Qi Shang, Heming Dong, et al., Catalytic mechanism of Na on coal pyrolysis-derived carbon black formation: Experiment and DFT simulation, Fuel. Process. Technol., 224, 107011 (2021)

7897 Wenjing Yuan, Liqin Zhou, Zhaoqiang Zhang, et al., Synergistic dual-functionalities of starch-grafted-styrene hydrophilic porous resin for efficiently removing bisphenols from wastewater, Chem. Eng. J. (2021)

7898 Fang Huang, Xiaoxiao Tian, Fangao Hou, et al., Electrostatic repulsion-controlled regioselectivity in nitrene-mediated allylic C–H amidations, Org. Chem. Front. (2021)

7899 Yuangang Xu, Lujia Ding, Feng Yang, et al., LiN5: A novel pentazolate salt with high nitrogen content, Chem. Eng. J. (2021)

7900 Haixian Ren, Fangjun Huo, Tianruo Shen, et al., Molecular-Dimension-Dependent ESIPT Break for Specific Reversible Response to GSH and Its Real-Time Bioimaging, Anal. Chem. (2021) (Multiwfn was not properly cited!)

Papers recently cited Multiwfn are shown below, the indices are assigned according to publication date. To check full list of previous publications that cited Multiwfn, please click: 1~5000 5001~present

pdf files of nearly all papers that cited Multiwfn can be collectively downloaded here (MEGA netdisk): 1~6000th 6000~7000th papers

PS: If you are in China mainland, unfortunately, since MEGA netdisk has been blocked by government, you have to download these papers via the very slow Baidu netdisk: link (password: j8yj).

7901 Prasenjit Das, Pratim Kumar Chattaraj, In Silico Studies on Selected Neutral Molecules, CGa2Ge2, CAlGaGe2, and CSiGa2Ge Containing Planar Tetracoordinate Carbon, Atoms, 9, 65 (2021)

7902 Atazaz Ahsin, KhurshidAyub, Extremely large static and dynamic nonlinear optical response of small superalkali clusters NM3M’ (M, M’=Li, Na, K), J. Mol. Graph. Model. (2021)

7903 Yaqi Hou, Qianxiao Wang, Shuli Wang, et al., Hydrophilic carbon nanotube membrane enhanced interfacial evaporation for desalination, Chin. Chem. Lett. (2021)

7904 Yulia N. Toikka, Dar’ya V. Spiridonova, Alexander S. Novikov, Nadezhda A. Bokach, Copper(II) Prevents the Saccarine-Dialkylcyanamide Coupling by Forming Mononuclear (Saccharinate)(Dialkylcyanamide)copper(II) Complexes, Inorganics, 9, 69 (2021)

7905 Andrea Nobili, Luna Pratali Maffei, Alberto Baggioli, et al., On the radical behavior of large polycyclic aromatic hydrocarbons in soot formation and oxidation, Combust. Flame (2021)

7906 Xiang-Ai Yuan, Congcong Huang, Xiaoyu Wang, et al., Computational Study on the Mechanisms and Origins of Selectivity in Hydroarylation of 1,3-Diyne Alcohol Catalyzed by Di- and Mononuclear Manganese Complexes, Organometallics (2021)

7907 Qishi Si, Wanqian Guo, Huazhe Wang, et al., Difunctional carbon quantum dots/g-C3N4 with in-plane electron buffer for intense tetracycline degradation under visible light: Tight adsorption and smooth electron transfer, Appl. Catal. B, 299, 120694 (2021)

7908 Wenbo Sun, Yujie Zheng, Qi Zhang, et al., Artificial Intelligence Designer for Highly-Efficient Organic Photovoltaic Materials, J. Phys. Chem. Lett., 12, 884 (2021)

7909 Weixin Kong, Bihong Lv, Guohua Jing, et al., How to enhance the regenerability of biphasic absorbents for CO2 capture: An efficient strategy by organic alcohols activator, Chem. Eng. J., 429, 132264 (2022)

7910 Raheleh Omidinia, S. Ali Beyramabadi, Sadegh Allameh, et al., Synthesis, characterization, DFT and antibacterial studies of a novel vitamin B6 Schiff base and its Cu(II) and Zn(II) Complexes, J. Mol. Struct. (2021)

7911 Oliver Loveday, Jorge Echeverría, Methyl Groups as Hydrogen Bond Acceptors via Their sp3 Carbon Atoms, Cryst. Growth Des. (2021)

7912 Khodayar Gholivand, Fahimeh Mohammadpanah, Mahsa Pooyan, Roohollah Roohzadeh, Evaluating anti-coronavirus activity of some phosphoramides and their influencing inhibitory factors using molecular docking, DFT, QSAR, and NCI-RDG studies, J. Mol. Struct. (2021)

7913 Lin Xiong, Yong Pei, Evolution of Electronic Structure of Cuboid Thiolate-Monolayer-Protected Gold Nanocrystals, J. Phys. Chem. C (2021)

7914 I.K. Petrushenko, K.B. Petrushenko, Adsorption of Diatomic Molecules on Nitrogenated Holey Graphene: Theoretical Insights, Surf. Interf. (2021)

7915 Hitler Louis, Linda P. Ifediora, Obieze C. Enudi, et al., Evaluation of the excited state dynamics, photophysical properties, and the influence of donor substitution in a donor-π-acceptor system, J. Mol. Model., 27, 284 (2021)

7916 Haihua Xu, Sidi Zhu, Mingzhu Xia, et al., Three-dimension hierarchical composite via in-situ growth of Zn/Al layered double hydroxide plates onto polyaniline-wrapped carbon sphere for efficient naproxen removal, J. Harzard. Mater. (2021)

7917 Qian-Mei Hou, Da-Gang Zhou, Mechanisms of Ssp3–H functionalization of thiolacetic acid: A density functional theory investigation, J. Phys. Org. Chem. (2021)

7918 Shuai Zhou, Yanxing Xie, Feiyu Zhu, et al., Amidoxime modified chitosan/graphene oxide composite for efficient adsorption of U(VI) from aqueous solutions, J. Environ. Chem. Eng. (2021)

7919 Xinze Geng, Xiaoshuo Liu, Xunlei Ding, et al., Mechanochemical Bromination of Unburned Carbon in Fly Ash and Its Mercury Removal Mechanism: DFT Study, J. Harzard. Mater. (2021)

7920 Wenjuan Zhao, Chengyang Yu, Jie Zhao, et al., 3D Hydrazone-Functionalized Covalent Organic Frameworks as pH-Triggered Rotary Switches, Small (2021)

7921 Yijin Yuan, Lizhen Feng, Xianqin He, et al., Efficient Removal of PFOA with an In2O3/Persulfate System under Solar Light Via the Combined Process of Surface Radicals and Photogenerated Holes, J. Harzard. Mater. (2021)

7922 Laiben Gao, Yueyue Feng, Chao Xing, et al., Biphenyl Induced Super-Helix in L-Phenylalanine based Supramolecular Self-Assembly with Dynamic Morphology Transitions, CCS Chem. (2021)

7923 Xiaorui Zi, Chunmei Liu, Wen Lu, et al., Luminescent mono-and dinuclear copper(I) complexes based on bulky bisphosphino-substituted benzimidazole derivatives, Zeitschrift für anorganische und allgemeine Chemie (2021) (Multiwfn was not properly cited!)

7924 Yu-Jie Yin, He Zhao, Lingwen Zhang, et al., Color-Tunable Long-Lived Room-Temperature Phosphorescence in a Coordination Polymer Based on a Nonaromatic Ligand and Its Phosphor/Coordination Polymer-Doped Systems, Chem. Mater. (2021)

7925 Rohini Krishnakumar, Anto James, Rotti Srinivasamurthy Swathi, Metal-Decorated Crown Ether-Embedded Graphene Nanomeshes for Enhanced Molecular Adsorption, Adv. Theory. Simulat. (2021)

7926 Talapunur Vikramaditya, Shiang-Tai Lin, Novel Donor–Electret–Acceptor Framework for Higher Charge Transfer and Distance of Charge Transfer through Dipole Engineering, J. Phys. Chem. C (2021)

7927 Peng Gao, Zexin Li, Li Feng, et al., Construction of novel MWCNTs/Bi4O5I2 nanosheets with enhanced adsorption and photocatalytic performance for the degradation of tetracycline: Efficiency, mechanism and regeneration, Chem. Eng. J. (2021)

7928 Han Hu, Jiayi Li, Ying Tian, et al., Design of High-Barrier and Environmentally Degradable FDCA-Based Copolyesters: Experimental and Theoretical Investigation, ACS Sustainable Chem. Eng. (2021)

7929 Chen Liu, Haiyong Zhang, Yonggang Wang, et al., The physical nature of the interaction in DMSO extraction separation of C8H10 isomers/n-decane systems, Phys. Chem. Chem. Phys. (2021)

7930 Tianyu Tang, Jiancheng Yu, Li Yuan, et al., Frontier Orbitals and Active Site of Tea Polyphenol Molecules Epigallocatechin Gallate and Gallocatechin Gallate, Russ. J. Phys. Chem. A, 95, 1857 (2021) (Multiwfn was not properly cited!)

7931 Meriam Tahenti, Noureddine Issaoui, Thierry Roisnel, Houda Marouani, Synthesis, characterization, and computational survey of a novel material template o-xylylenediamine, J. Iran. Chem. Soc. (2021)

7932 Jiandong Liang, Mengyao Tang, Liwei Cheng, 2,3-diaminophenazine as a high-rate rechargeable aqueous zinc-ion batteries cathode, J. Colloid Interf. Sci. (2021)

7933 Yichuan Chen, Yuqing Cheng, Mengtao Sun, Physical Mechanisms on Plasmon-Enhanced Organic Solar Cells, J. Phys. Chem. C (2021)

7934 Sijie Liao, Jie Fang, Yaqin Li, et al., AIEgen@CB[8] complex as ratiometric fluorescent probe for dual-response of gaseous ammonia and hydrazine with different emission channels, Sens. Actuat. B (2021) (Multiwfn was not properly cited!)

7935 Anastasiia M. Afanasenko, Danil V. Krutin, Artur E. Taishev, et al., The impact of the molecular structure on aggregation and solid state luminescence of 2,3-diarylfumaronitriles, J. Mol. Struct. (2021)

7936 Jian-Gang Xu, Yun-Fan Yan, Xiao-Zhen Li, et al., A new sensitive structural motif inlaying the azides and tetrazole-based rigid 3D energetic MOFs: Highly sensitive primary explosives with excellent thermal stability, Chem. Eng. J. (2021)

7937 Ming-Yang Li, Ming-Yue Sui, Jiu-Chang Huang, et al., Three-Dimensional Symmetry Decides the Description of the Energy of Charge-Transfer State in Organic Solar Cells, ACS Appl. Energy Mater. (2021)

7938 Yasen Dai, Zhengrun Chen, Xingyi Liu, et al., Extraction mechanism analysis and energy saving enhancement of extraction separation of methyl tert-butyl ether and methanol by ionic liquid based on molecular dynamics simulation, Sep. Purif. Technol. (2021) (Multiwfn was not properly cited!)

7939 Dencho Mihov, Rumyana Yankova, Crystal structure, IR investigation and interpretation of interactions in cobalt selenate pentahydrate, Chem. Data Collec. (2021)

7940 Huiji Li, Haijie Sun, Na Liu, et al., Theoretical Study on the Structures and IR Spectra of Hydration of Arsenates and Iron Arsenates, Spectroscopy and Spectral Analysis, 41, 2071 (2021) (Multiwfn was not properly cited!)

7941 Yuqing Fei, Zhengjian Chen, Jiliang Zhang, et al., Thiazolium-based ionic liquids: Synthesis, characterization and physicochemical properties, J. Mol. Liq., 342, 117553 (2021)

7942 Vinay Kishnani, Anshul Yadav, Kunal Mondal, Ankur Gupta, Palladium-Functionalized Graphene for Hydrogen Sensing Performance: Theoretical Studies, Energies, 14, 5738 (2021) (Multiwfn was not properly cited!)

7943 Anju Saini, Raj Pal Sharma, Parmjeet Kaur, et al., Synthesis, characterization, X-ray structural analysis, DFT and BSA binding study of a Zn(II) complex, [Zn(II)Cl2(nia)2].2nia, J. Coord. Chem. (2021)

7944 Hong Li, Jiajun Guo, Yuhao Zhang, et al., Influence of solvent structure on the extraction of aromatics from FCC diesel and computational thermodynamics study, Fuel, Process. Technol., 224, 107021 (2021)

7945 Peng Yu, Mengxiang Fang, Shuai Ma,et al., Quantitative evaluation of coupling effects of pore structures and metal loadings on catalytic hydrogenation of tar model reactants over sulfided NiMo/γ-Al2O3 catalysts: Role of segmented catalytic active phase volumes, Fuel, Process. Technol., 224, 107008 (2021)

7946 Natarajan Sathiyamoorthy Venkataramanan, Electronic structure, stability, and cooperativity of chalcogen bonding in sulfur dioxide and hydrated sulfur dioxide clusters: a DFT study and wave functional analysis, Struct. Chem. (2021)

7947 Eminegül Genc Acar, A. Celil Yüzer, Gülbin Kurtay,, et al., Improving the Photocatalytic Hydrogen Generation Using Nonaggregated Zinc Phthalocyanines, ACS Appl. Energy Mater. (2021)

7948 Li Zhang, Ya-Ling Ye, Xiang-Hui Li, et al., On the potential of all-boron fullerene B40 as a carrier for anti-cancer drug nitrosourea, J. Mol. Liq. (2021)

7949 Yuqing Ni, Yong Pan, Juncheng Jiang, et al., Predicting both lower and upper flammability limits for fuel mixtures from molecular structures with same descriptors, Process Saf. Environ. (2021)

7950 John A. Agwupuyek, Hitler Louis, Obieze C.Enudi, et al., Theoretical insight into electronic and molecular properties of halogenated (F, Cl, Br) and hetero-atom (N, O, S) doped cyclooctane, Mater. Chem. Phys., 275, 125239 (2022)

7951 Arnav Paula, Renjith Thomas, Evidence of sulfur centered hydrogen bond with sulfur atoms as a donor in aromatic thiols and aliphatic thiols on complexation with water using quantum mechanical methods, ChemRxiv (2021)

7952 Zhipeng Yin, Li Ye, Wen Zhong, Chuanyong Jing, Thiolation of trimethylantimony: Identification and structural characterization, J. Harzard. Mater. (2021)


7954 Shiming Zhang, Qianhao Pan, Yapei Wang, et al., Sunlight-Controlled CO2 Separation Resulting from a Biomass-based CO2 Absorber, Green Energy Environ. (2021)

7955 Allane C. C. Rodrigues, Lilian T. F. de M. Camargo, Yago Francisco Lopes, et al., Aqueous Solvation Study of Melatonin Using Ab Initio Molecular Dynamics, J. Mol. Liq. (2021)

7956 Kaipeng Tu, Ling Liu, Xiuhui Zhang, R. Bruce King, Tetrahedral Cyclopentadienylmetal Carbonyl Clusters of Manganese and Chromium: A Theoretical Study, Inorg. Chem. (2021)

7957 Cemal Parlak, Özgür Alver, Cecil N.M. Ouma, et al., Can the Antivirals Remdesivir and Favipiravir Work Better Jointly? In Silico Insights, Drug Res. (Stuttg)



7960 Yiying Wang, Tianxin Bai, Peng Song, et al., New insight into the fluorescence mechanism in a fluorescent probe for detecting Zn2+ and CN− through theoretical calculations, J. Mol. Liq. (2021)

7961 Masoome Sheikhi, Siyamak Shahab, Ebrahim Balali, et al., Study of the Ribavirin drug adsorption on the surfaces of carbon nanotube and graphene nanosheet using density functional theory calculations, Bull. Korean Chem. Soc. (2021)

7962 Hong Li, Jiajun Guo, Yuhao Zhang, et al., Research on separation of aromatics from FCC diesel using organic solvent: A combination of experiments and quantum chemical calculations, Fuel, 308, 121982 (2022)

7963 Aysha Fatima, Meenakshi Singh, Neha Agarwal, et al., Spectroscopic, molecular structure, electronic, Hirshfeld surface, molecular docking, and thermodynamic investigations of Trans-4-Hydroxy-L-Proline by DFT method, J. Mol. Struct. (2021)

7964 He Bian, Fang Xu, Aiting Kan, et al., Insight into the Mechanism of Asphaltene Disaggregation by Alkylated Treatment: an Experimental and Theoretical Investigation, J. Mol. Struct. (2021)

7965 Rui Yang, Zhen Dong, Yaxin Liu, et al., Construction of new framework of 1,3,4-oxadiazole energetic compounds using 1,1-dichloro-2-nitroethylene: Design of high-performance molten-cast explosives, Chem. Eng. J. (2021)

7966 Anton V. Rozhkov, Eugene A. Katlenok, Margarita V. Zhmykhova, et al., Metal-Involving Chalcogen Bond. The Case of Platinum(II) Interaction with Se/Te-Based σ-Hole Donors, J. Am. Chem. Soc. (2021)

7967 Xinghui Jin, Luhao Liu, Jianhua Zhou, Bingcheng Hu, Design and Selection of Pyrazolo[3,4-d][1,2,3]Triazole-based High-energy Materials, ResearchSquare (2021) (Multiwfn was not properly cited!)

7968 O. S. Borodina, E. V. Bartashevich, Atomic Dipole Polarization in Predictions of Chemical Shifts of Amide and Pyrrolidine Protons, В естник ЮУрГУ. Серия «Химия»., 13, 91 (2021)

7969 Giang Nguyen, Computational Chemistry Study of Iron-Based Complexes for Aqueous Redox Flow Batteries, B.S. Dissertation of Texas A&M University (2021) (Multiwfn was not properly cited!)

7970 Siddhi Kediya, Anu Manhas, Prakash C. Jha, Benzothiazole-based chemosensor: a quick dip into its anion sensing mechanism, J. Phys. Org. Chem. (2021)

7971 María Paz Oyarzúna, Nataly Silva, Diego Cortés-Arriagada, et al., Enhancing the Electrocatalytic Activity of Fe Phthalocyanines for the Oxygen Reduction Reaction by the Presence of Axial Ligands: Pyridine-functionalized Single-Walled Carbon Nanotubes, Electrochim. Acta (2021)

7972 Yongli Song, Luyi Yang, Jiawen Li, et al., Synergistic Dissociation-and-Trapping Effect to Promote Li-Ion Conduction in Polymer Electrolytes via Oxygen Vacancies, Small (2021)

7973 Galina Polotskaya, Mikhail Goikhman, Irina Podeshvo, et al., Prospects of co-poly(biquinoline-hydrazide-imide)s for separation of benzene-isopropanol mixture via pervaporation, Appl. Polym. (2021)

7974 Han Dang, Guangwei Wang, Chunmei Yu, et al., Study on Chemical Bond Dissociation and the Removal of Oxygen-Containing Functional Groups of Low-Rank Coal during Hydrothermal Carbonization: DFT Calculations, ACS Omega (2021)

7975 M.Vimala, S.Stella Mary, R.Ramalakshmi, et al., Quantum computational studies on optimization, donor-acceptor analysis and solvent effect on reactive sites, global descriptors, non-linear optical parameters of Methyl N-Boc-piperidine-3-carboxylate, J. Mol. Liq. (2021)

7976 Claire C. Cody, H. Ray Kelly, Brandon Q. Mercado, et al., Distorted Copper(II) Complex with Unusually Short CF···Cu Distances, Inorg. Chem. (2021)

7977 Yaqi Zhao, Lin Zhang, Zhewei Li, et al., Theoretical study on the mechanism of C-N and C-C coupling to form indole catalyzed by Pd(OAc)2, Mol. Catal., 515, 111895 (2021)

7978 Siyuan Chen, Chen Yang, Chengguo Sun, et al., Synthesis and characterization of the layered insensitive pentazolate salts based on two triazolium isomers, J. Mol. Struct. (2021)

7979 Shenyang Su, Guotao Sun, Xiuning Liang, Hua Fang, Effectively controlling the ESIPT behavior and fluorescence feature of 2-(2′-hydroxyphenyl)-4-chloromethylthiazole by changing its π-conjugation: A theoretical exploration, J. Photochem. Photobiol. Chem. A, 422, 113548 (2021)

7980 Samuel Boobier, Yufeng Liu, Krishna Sharma, et al., Predicting Solvent-Dependent Nucleophilicity Parameter with a Causal Structure Property Relationship, J. Chem. Inf. Model. (2021)

7981 Jasna Alić, Roman Messner, Florian Lackner, et al., London dispersion dominating diamantane packing in helium nanodroplets, Phys. Chem. Chem. Phys. (2021)

7982 Yujia Huo, Hongqing Zhu, Xin He, et al., Quantum Chemical Calculation of the Effects of H2O on Oxygen Functional Groups during Coal Spontaneous Combustion, ACS Omega (2021)

7983 Wenjing Qiu, Yajun He, Liuyi Li, et al., Donor–Acceptor Pairs in Covalent Organic Frameworks Promoting Electron Transfer for Metal-Free Photocatalytic Organic Synthesis, Langmuir (2021)

7984 Komal Desai, Swapnil Dharaskar, Jalaja Pandya, Satyam Shinde, Ultrasound-assisted extractive/oxidative desulfurization of oil using environmentally benign trihexyl tetradecyl phosphonium chloride, Environ. Technol. Inno. (2021)

7985 Sainan Zhou, Maohuai Wang, Shuxian Wei, et al., Multi-objective optimization of alkali/alkaline earth metals doped graphyne for ultrahigh-performance CO2 capture and separation over N2/CH4, Mater. Today Phys., 21, 100539 (2021)

7986 Xiaojie Zhang, Jinchen Zhao, Yan Zhao, et al., Engineering Zwitterionic Barrier by Squaraine-based Porous Organic Framework Fiber for Superior Lithium-Sulfur Batteries, Electrochim. Acta (2021)

7987 Yasuhiro Ohtomo, Ken Ishiwata, Shingo Hashimoto, et al., Revisiting Dehydrothiopheno[12]annulenes: Synthesis, Electronic Properties, and Aromaticity, J. Org. Chem. (2021)

7988 Guanju Zhang, Lixin Zhang, Qi Wang, et al., Extraction and separation of Pd(II)/Pt(IV) by neutral sulfur-containing extractant from hydrochloric acid medium, New J. Chem. (2021)

7989 Chang-ting Wang, Jinfan Chen, Jiayuan Xu, et al., Selective visible light reduction of carbon dioxide over iridium(III)-terpyridine photocatalysts, Mater Today Chem., 22, 100563 (2021)

7990 De-Jing Li, Qiao-hong Li, Zi-Rui Wang, et al., Interpenetrated Metal-Porphyrinic Framework for Enhanced Nonlinear Optical Limiting, J. Am. Chem. Soc. (2021)

7991 Ben-Chao Zhu, Ping-Ji Deng, Jia Guo, et al., A single palladium atom immerses in magnesium clusters: PdMgn (n=2-20) clusters DFT study, New J. Phys. (2021)

7992 Qing Yang Li, Yan Fei Hu, Song Guo Xi, et al., Structural and electronic properties of neutral and anionic magnesium clusters doped with two barium atoms, J. Mol. Liq. (2021)

7993 Petr I. Matveev, Pin-Wen Huang, Anna A. Kirsanova, et al., Way to Enforce Selectivity via Steric Hindrance: Improvement of Am(III)/Eu(III) Solvent Extraction by Loaded Diphosphonic Acid Esters, Inorg. Chem. (2021)

7994 Chen Liu, Di Zhao, Haiyong Zhang, et al., Cumene extraction separation from alkanes using DMSO: Influence of the alkane structure, Fluid Phase Equilibr. (2021)

7995 Rania Zaier, Sahbi Ayachi, Designing Well-Organized Donor-Bridge-Acceptor Conjugated Systems Based on Cyclopentadithiophene as Donors in Bulk Heterojunction Organic Solar Cells: DFT-Based Modeling and Calculations, Solar Cells - Theory, Materials and Recent Advances (2021)

7996 Faizan Ullah, Khurshid Ayub, Tariq Mahmood, High performance SACs for HER process using late first-row transition metals anchored on graphyne support: A DFT insight, Int. J. Hyd. Energy (2021)

7997 Hongbin Zhan, Hengwei Zhang, Junjie Jiang, et al., Explore the influence of intramolecular hydrogen bond formation sites on the fluorescence mechanism, Chin. Phys. B (2021)

7998 Mehdi Shakourian-Fard, Hamid Reza Ghenaatian, Vali Alizadeh, et al., Density Functional Theory Investigation into the Interaction of Deep Eutectic Solvents with Amino Acids, J. Mol. Liq. (2021)

7999 Yunan Zhang, Yu Duan, Jin Su, et al., Inspiration for revival of old drug: Improving solubility and avoiding hygroscopicity of pipemidic acid by forming two pharmaceutical salts based on charge-assisted hydrogen bond recognitions, New J. Chem. (2021)

8000 Jinyu Zhao, Lin Li, Wenmin Wang, et al., Modulation of mechanofluorochromism based on carboxylic acid esters compounds bearing triphenylamine and pyrene with different substituents, J. Lumin. (2021)

8001 G. Jeyanthi, T. Karthick, T. Joselin Beaula, et al., Exploration of Structural insights, spectroscopic assignments of 4-amino-6-methyl-3-thioxo-3, 4-dihydro-1,2,4-triazin-5(2H) one, J. Mol. Struct. (2021)

8002 Foroogh Arkan, Mohammad Izadyar, Theoretical prediction of voltage-current behavior and other photovoltaic properties of natural flavonoid-based solar cells, Solar Energy, 228, 89 (2021)

8003 Congtao Wen, Yulong Shi, Yunxiang Lu, et al., 2Ch–2N Square Chalcogen Bonds between Pairs of Radicals: A Case Study of 1,2,3,5-Dichalcogenadiazolyl Derivatives, J. Phys. Chem. A (2021)

8004 Zishuo Yan, Feng Zhang, Xiaoyan Liu, et al., Molecular Cage-Mediated Radial Gradient Porous Sponge Nanofiber for Selective Adsorption of a Mustard Gas Simulant, ACS Appl. Mater. Interfaces (2021)

8005 R. Moreno-Fuquen, K. Arango-Daraviña, A. R. Kennedy, Synthesis, spectroscopic characterization, structural studies, thermal analysis and molecular docking of N-(2-methyl-5-nitro­phen­yl)-4-(pyridin-2-yl)pyrimidin-2-amine, a precursor for drug design against chronic myeloid leukemia, Acta Cryst., C77 (2021)

8006 Reyes Nuñez-Franco, Gonzalo Jiménez-Osés, Jesus Jimenez-Barbero, et al., Unveiling the role of pyrylium frameworks on π-stacking interactions: A combined ab initio and experimental study, Phys. Chem. Chem. Phys. (2021)

8007 Ámison Rick L. Silva, Carlos A. Martínez-Huitle, Theoretical studies of dimers and properties of the corrosion inhibitor profile for semicarbazones and thiosemicarbazones, J. Mol. Liq. (2021) (Multiwfn was not properly cited!)

8008 Yuxin Xie, Nian Liu, Xin Li, et al., The Influence of Single-Atom Fe2+/3+N4 Spin State on the Electroreduction of CO2 to CO/HCOOH by Analyzing Proton/Electron Transfer Mechanisms and Free Energy Evolutions, J. Phys. Chem. C (2021)

8009 Nguyễn Minh Thảo, Nguyễn Thị Ngọc Trăm, Nguyễn Thị Lan Hương, Bùi Thọ Thanh, An investigation on the structures of Sc2B8 clusters by a combination of the genetic algorithm and density functional theory (GA-DFT) and its CO-adsorption, Vietnam Journal of Catalysis and Adsorption, 10, 64 (2021)

8010 Duy Quang Dao, Thi Chinh Ngo, Thi Thuy Huong Le, et al., SERS Chemical Enhancement of 2,4,5-Trichlorophenoxyacetic Acid Adsorbed on Silver Substrate, J. Phys. Chem. A (2021)

8011 Rimsha Mehmood, Vyshnavi Vennelakanti, Heather J. Kulik, Spectroscopically Guided Simulations Reveal Distinct Strategies for Positioning Substrates to Achieve Selectivity in Nonheme Fe(II)/α-Ketoglutarate-Dependent Halogenases, ACS Catal., 11, 12394 (2021)

8012 Xinrui Chen, Robert Pollice, Bing Li, et al., Fast Reverse Intersystem Crossing Over 107 s-1 in Organic Emitters with Inverted Singlet-Triplet Gap via Intramolecular Through Space Charge Transfer, ChemRxiv (2021)

8013 Jian-Shuo Zhao, Zhi-Yong Huang, Guo-Feng Jin, et al., Reaction Dynamics Study of Hypergolic Bipropellants: Azide Amine and Dinitrogen Tetroxide, Propellants Explos. Pyrotech. (2021)

8014 Mingbin Yuan, Osvaldo Gutierrez, Mechanisms, challenges, and opportunities of dual Ni/photoredox-catalyzed C(sp2)–C(sp3) cross-couplings, WIREs Comput Mol Sci., e1573 (2021)

8015 Wei Fan, Taisuke Matsuno, Yi Han, et al., Synthesis and Chiral Resolution of Twisted Carbon Nanobelts, J. Am. Chem. Soc., 143, 15924 (2021)

8016 N.Ramanathan, M.Bootharajan, G.V.S. Ashok Kumar, et al., Interaction of Krypton and Xenon with Sodium and Activated Charcoal: Identification and Modeling using Gas chromatography and Density Functional Theory, J. Nucl. Mater. (2021)

8017 Lian Zeng, Junyan Li, Chen Qiao, et al., Theoretical studies on new family of bridged difurazan derivatives with excellent heat of formation, J. Chin. Chem. Soc. (2021)

8018 Yanghao Yan, Yuting Chu, Muhammad Asim Khan, et al., Facile immobilization of ethylenediamine tetramethylene-phosphonic acid into UiO-66 for toxic divalent heavy metal ions removal: An experimental and theoretical exploration, Sci. Total Environ., 806, 150652 (2022)

8019 Jie Lv, Yinfu Lu, Jinglan Wang, et al., Schiff base-type copper(I) complexes exhibiting high molar extinction coefficients: Synthesis, characterization and DFT studies, J. Mol. Struct. (2021)

8020 Ruoyu Yang, Chao Wu, Saeideh Ebrahimiasl, Application of borophene as catechol sensor: a computational study, J. Mol. Model., 27, 310 (2021)

8021 Cai-bin Zhao, Lin Li, Ling-xia Jin, et al., Efficient improvement of W05-based dyes by inserting auxiliary electron acceptors for dye-sensitized solar cells: A theoretical investigation, J. Phys. Org. Chem. (2021)

8022 Ravi S. Vithalani, Chetan K. Modi, Vaishali Sharma, et al., DFT assisted study on activation of surface acidic –COOH debris in graphene oxide supported catalyst for benzyl alcohol oxidation, J. Mol. Struct. (2021)

8023 Qiuchen Lu, Qungui Wang, Peng Song, et al., PCDTBT8-doped PffBT4T-2OD-based ternary solar cells with enhanced open-circuit voltage, fill factor and charge separation efficiency, Solar RRL (2021)

8024 Jian-Zhi Xu, Meng-Yang Li, Song Xu, et al., Designing stable closo-B12 dianions in silico for Li- and Mg-ion battery applications, Inorg. Chem. Front. (2021)

8025 Jing-Ru Li, Jian-Guo Zhang, et al., Design and properties of a new family of wing-like and propeller-like multi-tetrazole molecules as potential high-energy density compounds, J. Mol. Model., 27, 308 (2021) (Multiwfn was not properly cited!)

8026 Lorena Placer, Laura Estévez, Isela Lavilla, et al., Assessing citric acid-derived luminescent probes for pH and ammonia sensing: A comprehensive experimental and theoretical study, Anal. Chim. Acta, 1186, 339125 (2021)

8027 Shideng Yuan, Shasha Liu, Yingzhe Du, et al., Atomistic insights into heterogeneous reaction of formic acid on mineral oxide particles, Chemosphere, 287, 132430 (2022)

8028 Kelvyn M. L. Rocha, Érica C. M. Nascimento, João B. L. Martins, Investigation on the interaction behavior of afatinib, dasatinib, and imatinib docked to the BCR-ABL protein, J. Mol. Model., 27, 309 (2021)

8029 Tingting Cao, Munan Zhao, Chongwei Cui, DFT Studies on the Antiradical Potential of Phenolic Compounds, J. Harbin Inst. Technol., 28, 28 (2021)

8030 Yue Ren, Ming-Yang Li, Yun Geng, et al., Non-Radiative Recombination of Triplet Charge-Transfer State as the Key of Limiting Efficiency Mediates the Positive Relevance of JSC and VOC, ResearchSquare (2021)

8031 Abel Idrice I ADJIEUFACK, Jean Moto Ongagna, Joseline Flore KENMOGNE KENMOGNE, Ibrahim M. Mbouombouo Ndassa, Topological Unraveling the [3+2] Cycloaddition (32CA) Reaction between N-Methylphenylnitrone and Styrene Catalyzed by Chromium Tricarbonyl Complex from Electron Localization Function and Catastrophe Theory., New J. Chem. (2021)

8032 Arelly Cantón-Diaz, Blanca M.Muñoz-Flores, Jessica Berrones-Reyes, et al., Organotin compounds bearing C3-symmetric Schiff base: Microwave-assisted multicomponent synthesis and their photophysical properties, J. Organomet. Chem., 954-955, 122111 (2021)

8033 Eman Nabil, Ahmed A. Hasanein, Rua B. Alnoman, Mohamed Zakaria, Optimizing the Cosensitization Effect of SQ02 Dye on BP-2 Dye-Sensitized Solar Cells: A Computational Quantum Chemical Study, J. Chem. Inf. Model. (2021)

8034 Tuan Dinh, Nguyen Minh Thong, Dinh Quy Huong, Insight into Anticorrosion Mechanism of Ampicillin on Mild Steel in Acidic Environment: A Combined Experimental and Theoretical Approach, J. Chem. (2021)

8035 Haibo Li, Yanna Wang, Zhenghe Wei, et al., Tunable copper complexes with functional ligands: A promising strategy for green primary explosives, Chem. Eng. J., 430, 132739 (2022)

8036 Si-Mei Zhang, Qun-Yan Wu, Li-Yong Yuan, et al., Theoretical insights into the substitution effect of phenanthroline derivative ligands on the extraction of Mo (VI), Sep. Purif. Technol., 280, 119817 (2022)

8037 Nikolay V. Tkachenko, Anastasiia A. Tkachenko, Vladimir A. Kulyukin, Alexander I. Boldyrev, DFT Study of Microsolvated [NO3·(H2O)n]− (n = 1–12) Clusters and Molecular Dynamics Simulation of Nitrate Solution, J. Phys. Chem. A (2021)

8038 Dario Dabić, Marko Hanževački, Irena Škorić, et al., Photodegradation, toxicity and density functional theory study of pharmaceutical metoclopramide and its photoproducts, Sci. Total Environ. (2021)

8039 Linjian Wang, Yucun Liu, Suming Jing, et al., Molecular design and performance prediction of pyrimidine energetic compounds, New Chem. Mater., 49, 179 (2021)

8040 Pengcheng Zhao, Linzi Huang, Hui Wang, et al., An ultrasensitive high-performance baicalin sensor based on C3N4-SWCNTs/reduced graphene oxide/cyclodextrin metal-organic framework nanocomposite, Sens. Actuat. B, 350, 130853 (2022)

8041 Jianing Li, Juan Chen, Yanhui Ao, et al., Prominent dual Z-scheme mechanism on phase junction WO3/CdS for enhanced visible-light-responsive photocatalytic performance on imidacloprid degradation, Sep. Purif. Technol., 281, 119863 (2022)

8042 Rodolfo Moreno-Fuquen, Kevin Arango-Daraviña, Alan R. Kennedy, Synthesis, Spectroscopic Characterization, Structural Studies, Thermal andMolecular Docking of N-(2-Methyl-5-nitrophenyl)-4-(pyridin-2-yl)-pyrimidin-2-amine, a precursor for drug design against Chronic Myeloid Leukemia, Acta Cryst., C77, 621 (2021)

8043 Khadija Asif, Mehvish Perveen, Rasheed Ahmad Khera, et al., Computational and theoretical study of graphitic Carbon Nitride (g-C3N4) as a Drug Delivery Carrier for Lonidamine drug to treat cancer, Comput. Theor. Chem. (2021)

8044 Patrick McArdle, Pixel calculations using Orca or GAUSSIAN for electron density automated within the Oscail package, J. Appl. Cryst., 54, 1535 (2021)

8045 S. SENTURK DALGIC, F. KANDEMIRLI, DFT based calculations of Acid Molecules on 2D C3N nanosheets: QTAIM, NCI Analysis, J. Mater. Electron. Device., 5, 1 (2021)

8046 Gerardo Concilio, Carmine Gaeta, Paolo Della Sala, et al., Chirality Transfer in a Calixarene-Based Directional Pseudorotaxane Complex, Chemistry, 3, 1089 (2021)

8047 Teng Zhang, Xiang Li, Chong Zhang, et al., Thermal Decomposition Mechanism and Energy Release Law of Novel Cyclo-N5–-Based Nitrogen-Rich Energetic Salt, J. Phys. Chem. A (2021)

8048 Jinyu Shen, Xiuxiu Wu, Jingsong Yu, et al., Hydrogen bonding interactions between arsenious acid and dithiothreitol/dithioerythritol at different pH values: A computational study under explicit solvent model, New J. Chem. (2021)

8049 Diego López-Carballeira, Antonio Cammarata, Tomáš Polcar, Revisiting the electronic nature of nanodiamonds, Diam. Relat. Mater. (2021)

8050 R. Keruckiene, N. Kusas, L.Dvylysa E.Skuodis, et al., Derivatives of Bis(trifluoromethyl)biphenyl and Various Donor Noieties Exhibiting Dual State Emission, J. Lumin., 241, 118502 (2022) (Multiwfn was not properly cited!)

8051 Ying Chen, Chengxiang Shi, Tinghao Jia, et al., Catalytic synthesis of high-energy–density jet-fuel-range polycyclic fuel by dimerization reaction, Fuel, 308, 122077 (2022) (Multiwfn was not properly cited!)

8052 Yinfu Lu, Xin Li, Jinglan Wang, et al., Synthesis, characterization and DFT studies of luminescent copper(I) complexes containing pyridine-imidazole ligands with tunable π-conjugation system via variation of polyaromatic groups, J. Photochem. Photobiol. A, 422, 113566 (2022)

8053 Adnan Ali Khan, Mehdi D. Esrafili, Rashid Ahmadab, Iftikhar Ahmad, Al-decorated C24N24 fullerene: A robust single-atom catalyst for CO oxidation, Polyhedron, 210, 115497 (2021)

8054 Song Guo, Chaoxiong Guo, Zhao Lu, et al., A Novel Phosphorescent Iridium(III) Complex Bearing Formamide for Quantitative Fluorine Anion Detection, Crystals, 11, 1190 (2021)

8055 Meng Huo, Yawen Bian, Chunyang Yu, et al., Sulfanion-initiated open-vessel anionic ring-opening polymerization (AROP) of N-sulfonyl aziridines, Sci. China Chem., 64, 1778 (2021)

8056 Ranyun Xu, Hang Ren, Tongtong Chi, et al., Ozone oxidation of 2,4,6-TCP in the presence of halide ions: Kinetics, degradation pathways and toxicity evaluation, Chemosphere (2021)

8057 Shengli Zhang, Yanbo Pei, Menglin Li, et al., Insight into the adsorption of Cr(VI) on Functionalized Carboxymethyl Cellulose-based Sponge via experiment and theoretical calculation, New J. Chem. (2021)

8058 Guannan Li, Yiqiu Tan, The construction and application of asphalt molecular model based on the quantum chemistry calculation, Fuel, 308, 122037 (2022)

8059 Abida Ashraf, Muhammad Islam, Muhammad Khalid, et al., Naphthyridine derived colorimetric and fluorescent turn off sensors for Ni2+ in aqueous media, Sci. Rep., 11, 19242 (2021)

8060 Wenhui Zhang, Xican Li, Yujie Hua, et al., Antioxidant Product Analysis of Hulu Tea (Tadehagi triquetrum), New J. Chem. (2021)

8061 Min Tao, Liu Wen, Dayujia Huo, et al., Solvent Effect on Excited-State Intramolecular Proton-Coupled Charge Transfer Reaction in Two Seven-Membered Ring Pyrrole-Indole Hydrogen Bond Systems, J. Phys. Chem. B (2021)

8062 Kadri Rayene, Djellala Imane, Bouhadiba Abdelaziz, et al., Molecular modeling study of structures, Hirschfield surface, NBO, AIM, RDG, IGM and 1HNMR of thymoquinone/hydroxypropyl-β-cyclodextrin inclusion complex from QM calculations, J. Mol. Struct., 1249, 131565 (2022)

8063 Jun Luo, Changzheng Fan, Lin Tang, et al., Reveal Brønsted–Evans–Polanyi relation and attack mechanisms of reactive oxygen species for photocatalytic H2O2 production, Appl. Catal. B, 301, 120757 (2022)

8064 Saiqin Meng, Xiaolong Fu, Zhejun Wang, et al., Study on the reaction mechanism of CH2O + NO2 transformed by PbO/SnO in double-base propellants through theoretical calculation and experiment, Combust. Flame, 236, 111768 (2022)

8065 Xiuxiu Wu, Jinyu Shen, Hui Cao, et al., Theoretical sight into hydrogen bond interactions between arsenious acid and thiols in aqueous and HEPES solutions, J. Mol. Liq. (2021)

8066 Ghulam Bary, Lubna Ghani, Muhammad Imran Jamil, et al., Designing small organic non-fullerene acceptor molecules with diflorobenzene or quinoline core and dithiophene donor moiety through density functional theory, Sci. Rep., 11, 19683 (2021)

8067 Jiaming Zhang, Jing Luo, Xue Li, et al., Insights into Organoamine-Catalyzed Asymmetric Synthesis of Axially Chiral Allenoates Using Morita–Baylis–Hillman Carbonates and Trisubstituted Allenoates: Mechanism and Origin of Stereoselectivity, J. Org. Chem. (2021)

8068 Jinzhao Wang, Chengbu Liu, Dongju Zhang, Control of atroposelectivity via non-covalent interaction in Cu-catalyzed synthesis of axially chiral biaryls from azonaphthalenes and arylboronic acids, Mol. Catal., 515, 111833 (2021)

8069 Michal Michalski, Agnieszka J.Gordon, Slawomir Berski, Theoretical insights and quantitative prediction of the nature of boron–chalcogen (O, S, Se, Te) interactions using the electron density and the electron localisation function (ELF), Polyhedron (2021)

8070 Aysha Fatima, Ghazala Khanum, Sanjay Kumar Srivastava, et al., Synthesis, computational, spectroscopic, hirshfeld surface, electronic state and molecular docking studies on diethyl-5-amino-3-methylthiophene-2,4-dicarboxylate, Chem. Phys. Lett., 784, 139103 (2021)

8071 Shunwei Chen, Yuhang Jiang, Shangke Jia, et al., Revealing the Tunability of Electronic Structures and Optical Properties of Novel SWCNT Derivatives, Phenine Nanotubes, Phys. Chem. Chem. Phys. (2021)

8072 Guoxuan Li, Chengmin Gui, Chengna Dai, et al., Molecular Insights into SO2 Absorption by [EMIM][Cl]-Based Deep Eutectic Solvents, ACS Sustainable Chem. Eng. (2021)

8073 Paulo Gabriel de Lima, Rafael Giordano Viegas, Osmair Vital de Oliveira, Computational studies of the encapsulation of ibuprofen and paracetamol into cucurbit[7]uril, Comput. Theor. Chem. (2021)

8074 Sebastian Kaufmann, Ralf Köppe, A square planar silylene nickel four-membered ring, Dalton Trans. (2021)

8075 Qiwen Liu, Dezhi Yang, Ting Chen, et al., Insights into the Solubility and Structural Features of Four Praziquantel Cocrystals, Cryst. Growth Des. (2021)

8076 P.Sangeetha, S.Mullainathan, L.Rajasekaran, et al., Electronic properties of solvents (Water, Benzene, Ethanol) using IEFPCM model, Spectroscopic Exploration with drug likeness and assessment of molecular docking on 1-Octanesulfonic Acid Sodium Salt, J. Mol. Liq. (2021)

8077 Marija M. Petković Benazzouz, Aleksandra A. Rakić, Nemanja P. Trišović, et al., Supramolecular Perspective of Coordination Effects on Fluorine Interactions, Cryst. Growth Des. (2021)

8078 Omar Azougagh, Soumya Essayeh, Nafea Achalhi, et al., New Benzyltriethylammonium/urea Deep Eutectic Solvent: Quantum Calculation and Application to Hyrdoxylethylcellulose Modification, Carbohyd. Polym. (2021)

8079 S. M. Shankara, A. David Stephen, C. Pitchumani Violet Mary, Validation of crystal structure of 2‐acetamidophenyl acetate: an experimental and theoretical study, J. Biomol. Struct. Dyn. (2021)

8080 Jialing Zhou, Bao Zhang, Yanfang Geng, et al., Gradual chlorination at different positions of D-π-A copolymers based on benzodithiophene and isoindigo for organic solar cells, Mater. Rep. (2021)

8081 Jyothish Joy, David Danovich, Sason Shaik, Nature of the Trigger Linkage in Explosive Materials Is a Charge-Shift Bond, J. Org. Chem. (2021)

8082 Fu-de Ren, Xiong Cao, Yun-tong Cui, Theoretical Investigation into the Solvent Effect on the Thermal Decomposition of RDX in Tetrahydrofuran, Acetone, Toluene and Benzene, ResearchSquare (2021)

8083 Xue-hui Guo, Li-bo Yu, Xue-Li Hao, et al., Theoretical Study of a Two-Photon Fluorescent Probe Based on Nile Red Derivatives with Controllable Fluorescence Wavelength and Water Solubility, J. Chem. Inf. Model. (2021)

8084 Muhammad Khalid, Muhammad Usman Khan, Eisha-tul -Razia, et al., Exploration of efficient electron acceptors for organic solar cells: rational design of indacenodithiophene based non-fullerene compounds, Sci. Rep., 11, 19931 (2021)

8085 Alexander V.Belyakov, Vitalii A.Losev, Anatolii N.Rykov, et al., Combined gas-phase electron diffraction and coupled cluster determination of the molecular structure of 3,4-dinitrofurazan - a propellant ingredient, J. Mol. Struct. (2021)

8086 Faizan Ullah, Khurshid Ayub, Mazhar Amjad Gilani, et al., C10F as a potential anode material for alkali-ion batteries; a quantum chemical approach, Comput. Theor. Chem. (2021)

8087 Yumiao Ma, Cationic yet Stronger Donor: A Surprising Partner Effect and the Partner Strategy in Accelerating a Pincer-Co Catalyzed Nitrile Hydroboration Reaction, ChemRxiv (2021)

8088 Neelam Chetry, Th. Gomti Devi, T. Karlo, Synthesis and characterization of metal complex amino acid using spectroscopic methods and theoretical calculation, J. Mol. Struct. (2021) (Multiwfn was not properly cited!)

8089 Wei Wang, Haipei Shao, Shuangxi Zhou, et al., Rapid Removal of Perfluoroalkanesulfonates from Water by β-Cyclodextrin Covalent Organic Frameworks, ACS Appl. Mater. Interfaces (2021)

8090 Jinyu Gao, Zekun Liu, Michael J. Bentel, et al., Defluorination of Omega-Hydroperfluorocarboxylates (ω-HPFCAs): Distinct Reactivities from Perfluoro and Fluorotelomeric Carboxylates, Environ. Sci. Technol. (2021)

8091 Mingzhu Sheng, Filippo Silvestrini, Malgorzata Biczysko, Cristina Puzzarini, Structural and Vibrational Properties of Amino Acids from Composite Schemes and Double-Hybrid DFT: Hydrogen Bonding in Serine as a Test Case, J. Phys. Chem. A (2021)


8093 Muhammad Yasir Mehboob, Riaz Hussain, Zobia Irshad, et al., Designing and Encapsulation of Inorganic Al12N12 Nanoclusters with Be, Mg, and Ca Metals for Efficient Hydrogen Adsorption: A Step Forward Towards Hydrogen Storage Materials, J. Comput. Biophys. Chem. (2021)

8094 Hua-Hong Zhang, Shui-Xing Wu, Yu-Qi Wang, et al., Mechanochromic luminescent property and anti-counterfeiting application of AIE-active cyclometalated platinum(II) complexes featuring a fused five-six-membered metallacycle, Dyes Pigments, 197, 109857 (2022)

8095 Wenwen Ma, Shu Xing, Jiaqi Liu, et al., A novel phenoxazine-Meldrum's acid D-π-A fluorescent sensor for “turn-on” detecting hydrazine and its applications to practical samples analysis, plant and animal imaging, Sens. Actuat. B (2021)

8096 Ruipeng Li, Yuepeng Wang, Yanfei Zhao, et al., Hydrogen-Bonding-Mediated Selective Hydrogenation of Aromatic Ketones over Pd/C in Ionic Liquids at Room Temperature, ACS Sustainable Chem. Eng. (2021)

8097 Zi-Rong Ye, Qun-Yan Wu, Cong-Zhi Wang, et al., Theoretical Insights into the Separation of Am(III)/Eu(III) by Hydrophilic Sulfonated Ligands, Inorg. Chem. (2021)

8098 Zaid Husham Al-Sawaff, Serap Senturk Dalgic, Fatma Kandemirli, Theoretical study of the adsorption of BMSF-BENZ drug for osteoporosis disease treatment on Al-doped carbon nanotubes (Al-CNT) as a drug delivery vehicle, Eur. J. Chem., 12, 314 (2021)

8099 Kongyou Wu, Kungang Chai, Liqin Zhou, et al., Cellulose based hyper-crosslinked polymer for efficiently recovering valuable materials from PO/SM wastewater, Int. J. Biol. Macromol. (2021) (Multiwfn was not properly cited!)

8100 Yunxia Wang, Lulu Song, Guangguo Wang, et al., Structure analysis of aqueous Mg(NO3)2 solutions, Spectrochim. Acta A (2021)

8101 Lu Lin, Jun Zhu, Antiaromaticity-Promoted Radical Stability in α-Methyl Heterocyclics, J. Org. Chem. (2021)

8102 Maryam F. Abdollahi, Yuming Zhao, Structural Tuning of Curved TTFAQ-AQ as a Redox-Active Supramolecular Partner for C70 Fullerene, J. Org. Chem. (2021)

8103 S.G. Mohammed Hussain, R. Kumar, M.Mohamed Naseer Ali, D.Sankara, V.Kannappan, Unravelling the non-covalent interactions in certain n-propyl amine – ether systems through acoustic and DFT studies at 303.15 K, J. Mol. Liq. (2021)

8104 Yi Zhao, Yongxin Huang, Feng Wu, et al., High-Performance Aqueous Zinc Batteries Based on Organic/Organic Cathodes Integrating Multi-Redox Centers, Adv. Mater. (2021) (Multiwfn was not properly cited!)

8105 Wenyan Li, Shen Chao, Yumei Li, et al., Dual-layered composite nanofiber membrane with Cu-BTC-modified electrospun nanofibers and biopolymeric nanofibers for the removal of uremic toxins and its application in fhemodialysis, J. Membrane Sci., 642, 119964 (2022)

8106 Ning zhang, Jianfeng Tang, Qiongqiong Luo, et al., Insights of theoretical calculations and solubility equilibrium measurements into Ca2+-fluoride complexation and their dissociation behaviors in aqueous solutions: Implication for the association constant measured by fluoride ion selective electrodes, Phys. Chem. Chem. Phys. (2021)

8107 Maham Salim, Mahira Rafiq, Yaser A. El-Badry, et al., Tuning the optoelectronic properties of ZOPTAN core-based derivatives by varying acceptors to increase efficiency of organic solar cell, J. Mol. Model., 27, 316 (2021)

8108 Alexander C. Marwitz, Aaron D. Nicholas, Leticia M. Breuer, et al., Harnessing Bismuth Coordination Chemistry to Achieve Bright, Long-Lived Organic Phosphorescence, Inorg. Chem. (2021)

8109 Yongfeng Liu, Long Wang, Guijun Bi, et al., Analysis of the combustion mechanism of diesel surrogate fuel under CO2/O2 atmosphere, Fuel, 309, 122223 (2022)

8110 Muhammad Khalid, Momina, Muhammad Imranm, et al., et al., Molecular engineering of indenoindene-3-ethylrodanine acceptors with A2-A1-D-A1-A2 architecture for promising fullerene-free organic solar cells, Sci. Rep., 11, 20320 (2021)

8111 Zaid Al-Sawaff, Fatma Kandemirli, Serap Senturk Dalgic, Silicon-Doped Nanotube (Si-CNT) as Drug Delivery Nanocarrier for Osteoporosis Drug: Quantum Chemical Study, ResearchSquare (2021)

8112 Xiao Tian, Xiaoxu Bo, Yihong Ding, All-nitrogen spiropentadiene-N5+, J. Chem. Phys. (2021)

8113 Qijuan Xiong, Yan Wang, Liru Zheng, et al., Zn(II) complexes based on functional organic ligands: Two-photon activity, theoretical calculation and bioimaging, Dyes Pigments (2021)

8114 Manlin Zhao, Huanhuan Zhang, Yuguang Ma, Enhanced Long-Term Stability of Organic Electrode Materials by a Trap Filler Strategy, ACS Appl. Mater. Interfaces (2021)

8115 Yunbo Li, Benguo Liu, Mengmeng Yu, Sheng Geng, High-efficiency formation mechanism of mangiferin/γ-cyclodextrin complex, Food Sci. Technol. Res., 27, 735 (2021)

8116 He Zhao, Ching-Hua Huang, Chen Zhong, et al., Enhanced formation of trihalomethane disinfection byproducts from halobenzoquinones under combined UV/chlorine conditions, Front. Environ. Sci. Eng., 16, 76 (2022)

8117 Sofian Gatfaoui, Noureddine Issaoui, Silvia Antonia Brandán, Deciphering non-covalent interactions of 1,3-Benzenedimethanaminium bis(trioxonitrate): Synthesis, empirical and computational study, J. Mol. Struct. (2021)

8118 Hakan Usta, Bunyemin Cosut, Fahri Alkan, Understanding and Tailoring Excited State Properties in Solution-Processable Oligo(p-phenyleneethynylene)s: Highly Fluorescent Hybridized Local and Charge Transfer Character via Experiment and Theory, J. Phys. Chem. B (2021)

8119 Leping Wei, Xin Deng, Xiaohui Yu, et al., Double π-Extended Helicene Derivatives Containing Pentagonal Rings: Synthesis, Crystal Analyses, and Photophysics, J. Org. Chem. (2021)

8120 Mohsen Doust Mohammadi, Hewa Y. Abdullah, Intermolecular Interactions between Serine and C60, C59Si, and C59Ge: a DFT Study, Silicon (2021)

8121 Meenakshi Bhatia, Ashwani Kumar, Vikas Verma, Formulation, Optimization, in Vitro and in Vivo Investigation of Ketoprofen - Fumaric Acid Co-crystal for the Solubility Enhancement of Ketoprofen, ResearchSquare (2021)

8122 Ling Di, Yang Xing, Zhanxu Yang, Zhengqiang Xia, Ultrabright AIE of Ir(III) complexes achieving expeditious monitoring of oxygen and high-definition development of latent fingerprints, Sens. Actuat. B, 350, 130894 (2022)

8123 Kandasamy Saravanan, Srinivasan Sugarthi, Suresh Suganya, Poomani Kumaradhas, Probing the intermolecular interactions, binding affinity, charge density distribution and dynamics of silibinin in dual targets AChE and BACE1: QTAIM and molecular dynamics perspective, J. Biomol. Struct. Dyn. (2021) (Multiwfn was not properly cited!)

8124 Liliang Wang, Guorong Zhen, Yinhuan Li, et al., Unique Digoldgermanes: Structural Characteristics, Dynamic Behaviour and Distinctive Reactions, ResearchSquare (2021)

8125 Sirong Lina, Zheng Peia, Bin Zhang, et al., Herzberg-Teller Vibronic Coupling Effect on the Vibrationally-Resolved Electronic Spectra and Intersystem Crossing Rates of a TADF Emitter: 7-PhQAD, ChemRxiv (2021)

8126 Mengyi Chen, Xiang Sun, Luoyi Huang, Chaojie Wang, Theoretical study on the structure and properties of Remdesivir and its synthetic intermediates, J. Wenzhou Med. Univ., 51, 689 (2021)

8127 Yun Yao, Qiang Li, Mengling Lai, et al., Molecular dynamics simulations of the structure and dynamics of aqueous NaCl solutions on extended quartz surfaces featured, J. Appl. Phys., 130, 154701 (2021)

8128 Melek Hajji, Nadeem Abad, Mohamed A. Habib, Computational chemistry methods for modelling non-covalent interactions and chemical reactivity— An overview, J. Ind. Chem. Soc. (2021)

8129 S. Janani, Hemamalini Rajagopal, S. Muthu, et al., Structural, vibrational, electronic properties, hirshfeld surface analysis topological and molecular docking studies of N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide, Heliyon (2021)

8130 Xiaofei Wang, Yujie Xiong, Chuan-Kui Wang, Yong Zhou, Influence of Halogen Elements on the Optical Properties of Two-photon Fluorescent Dyes, Spectrochim. Acta A (2021)

8131 R. Madeira, I. Camps, First-principles calculations of nickel, cadmium, and lead nanoclusters adsorption on single–wall (10,0) boron-nitride nanotube, Appl. Surf. Sci. (2021)

8132 Xiao-Ping Yang, Hui-Xue Li, Guo-Fang Zuo, et al., The structure and spectroscopic properties of the metallophilic Pt/Pd complexes based on pyridine/pyrazol ligands: A computational investigation, Inorg. Chim. Acta (2021)

8133 Donglin Li, Luye Sun, Yuanqi Ding, et al., Water-Induced Chiral Separation on a Au(111) Surface, ACS Nano (2021)

8134 Bolin Ji, Xiaowen Wang, Shoujia Gong, et al., Locating the Reaction Site of 1,2,3,4-Butanetetracarboxylic Acid Carboxyl and Cellulose Hydroxyl in the Esterification Cross-Linking, ACS Omega (2021)

8135 Ouahida ZEGHOUAN, Mahesha, Seifeddine SELLAMI, et al., Analysis of structural conformation and supramolecular self-assembly of novel oxalate-bridged tetranuclear Cu(II) complex by combined crystallographic and computational studies, J. Mol. Struct. (2021)

8136 Lan-Qin Chai, Yong-Mei Chai, Cheng-Guo Li, Ling Zhou, Two mono- and dinuclear Cu (II) complexes derived from 3-ethoxy salicylaldehyde: X-ray structures, spectroscopic, electrochemical, antibacterial activities, Hirshfeld surfaces analyses, and time-dependent density functional theory studies, Appl. Organomet. Chem. (2021)

8137 Hadi Kargar, Mehdi Fallah-Mehrjardi, Reza Behjatmanesh-Ardakani, et al., Diverse coordination of isoniazid hydrazone Schiff base ligand towards iron(III): Synthesis, characterization, SC-XRD, HSA, QTAIM, MEP, NCI, NBO and DFT study, J. Mol. Struct. (2021)

8138 Xiaoyi Gao, Xin Li, Siyi Cheng, et al., A novel solid-liquid ‘phase controllable’ biphasic amine absorbent for CO2 capture, Chem. Eng. J. (2021)

8139 Zaid H. Al-Sawaff, Serap Senturk Dalgic, Fatma Kandemirli, et al., DFT study adsorption of Hydroxychloroquine for treatment COVID-19 by Al, Si and Si-C doping on carbon nanotube surface: A drug delivery simulation, ResearchSquare (2021)

8140 Hanns M. Weinert, Christoph Wölper, Stephan Schulz, Redox Potentials of Group 13 Metal-Substituted Dipnictenes: A Comparative Cyclic Voltammetry Study, Organomet. (2021)

8141 Soheila Mir, Bahram Yadollahi, Reza Omidyan, Theoretical comparative survey on the structure and electronic properties of first row transition metal substituted Keggin type polyoxometalates, J. Solid State Chem. (2021)

8142 Jibo Dou, Jie Cheng, Zhijiang Lu, et al., Biochar Co-doped with Nitrogen and Boron Switching the Free Radical Based Peroxydisulfate Activation into the Electron-Transfer Dominated Nonradical Process, Appl. Catal. B (2021)

8143 Xue-Lian Li, Dong-En Wu, Qiwei Qiao, et al., The isomeric effect on structure and photophysical property of organic fluorescent material: synthesis, structures, and photophysical properties of two novel D–π–π–A prototype fluorescent material, J. Iran. Chem. Soc. (2021)

8144 Irina V.Sterkhova, Nina N.Chipanina, Larisa P.Oznobikhina, et al., Supramolecular Structure of the Product of Unusual [2C=C + 2C=N] Cycloaddition of Dicyclohexylcarbodiimide to N-(3-Methylbut-2-en-1-ylidene)triflamide, J. Mol. Struct. (2021)

8145 Yongtao Wang, Zhean Qian, Xueming Li, et al., Polymorphism and light conversion properties of anthracene-based isomers, Dyes Pigments (2021)

8146 Mahesha, A. H. Udaya kumar, K.G. Vindya, et al., Structure-Property Relationship in Thioxotriaza-spiro Derivative: Crystal structure and Molecular Docking Analysis against SARS-CoV-2 Main Protease, J. Mol. Struct. (2021)

8147 Xiang Li, Yang Qin, Yan Jia, et al., Persulfate activation by novel iron–carbon composites for organic contaminant removal: Performance, mechanism, and DFT calculations, Sep. Purif. Technol. (2021)

8148 Jie Liu, Dipan Xuan, Zhe Lu, et al., A novel perspective on interfacial interactions between polypyrrole and carbon materials for improving performance of supercapacitors, Appl. Surf. Sci., 573, 151626 (2022)

8149 Korbinian Liebl, Martin Zachariasm, Tumuc1: A New Accurate DNA Force Field Consistent with High-Level Quantum Chemistry, J. Chem. Theory Comput. (2021)

8150 Inna N. Kolesnikova, Anatolii N. Rykov, Igor F. Shishkov, Conformation and Equilibrium Molecular Structure of Isoniazid in the Gas Phase, J. Mol. Struct. (2021)

8151 Thibaut Baron, Ximena Zarate, Yoan Hidalgo-Rosa, Michael Zambrano-Angulo, et al., Zinc phthalocyanine absorbance in the near-infrared with application for transparent and colorless dye-sensitized solar cells, Comptes Rendus. Chimie (2021)

8152 Junxia Yang, Yan Zhang, Ruyu Zhu, Ying Xue, Insight into the Mechanism and Regioselectivity of Pd(OAc)2-Catalyzed C–O Bond Activation via a β-O Elimination Approach: A Computational Study, J. Phys. Chem. A (2021)

8153 Ning Li, Zhiqian Sun, Jinhui Sun, et al., Deformation and breakup mechanism of water droplet in acidic crude oil emulsion under uniform electric field: A molecular dynamics study, Coll. Surf. A (2021)

8154 Fredrick Asogwa, Hitler Louis, Dollars I. Kenthurky, Obieze C. Enudi, Investigation of The Influence of Halogens, Cycloalkanes, Carbonyls and the Hydroxyl Groups on The Reactivity of 1, 3-Butadienes With Imine Dienophile: Insight From DFT, MEDT, and QTAIM, ResearchSquare (2021)

8155 Jipeng Xu, Ning Wang, Su Xue, et al., Insights into the mechanism during viscosity reduction process of heavy oil through molecule simulation, Fuel, 310, 122270 (2022)

8156 J.D. Deephlin Tarika, X.D. Divya Dexlin, A. Arun Kumar, et al., Insights into Weak and Covalent interactions, Reactivity sites and Pharmacokinetic Studies of 4-Dimethylaminopyridinium Salicylate Monohydrate using Quantum Chemical Computation Method, Comput. Theor. Chem. (2021)

8157 Mengjiu Zhao, Ruishuang Xu, Zhengqiang Chen, et al., Kinetics and mechanisms of diniconazole degradation by α-MnO2 activated peroxymonosulfate, Sep. Purif. Technol., 28, 119850 (2022) (Multiwfn was not properly cited!)

8158 Ho-Chun Huang, Yu-Che Lin, Chung-Hao Chen, et al., Density functional theory study of donor–acceptor conjugated polymers with substituent effect, J. Polym. Res., 28, 427 (2021)

8159 Zhengquan Fu, Ming Li, Yuanhang Li, et al., Preparation of Agarose Fluorescent Hydrogel Inserted by POSS and Its Application for the Identification and Adsorption of Fe3+, Gels, 7, 173 (2021) (Multiwfn was not properly cited!)

8160 Thomas Bathe, Chuan-Ding Dong, Stefan Schumacher, Microscopic picture of molecular double doping, ChemRxiv (2021)

8161 Yong Qin, Haiting Xu, Nan Zhou, et al., The first-principles study of BC3 nanosheet as the delivery vehicle for 6-mercaptopurine drug, Mol. Phys. (2021)

8162 Zhangrong Lou, Jinfeng Zhao, Peng Song, Exploring the sensing mechanism in a dual-mode fluorescent probe responding to tryptamine and fluoride ions, Chem. Phys. Lett. (2021)

8163 Feng Chen, Shihao Guo, Yihao Wang, et al., Concurrent adsorption and reduction of chromium(VI) to chromium(III) using nitrogen-doped porous carbon adsorbent derived from loofah sponge, Front. Environ. Sci. Eng., 16, 57 (2022) (Multiwfn was not properly cited!)

8164 Mouna Medimagh, Noureddine Issaoui, Sofian Gatfaoui, et al., Impact of non-covalent interactions on FT-IR spectrum and properties of 4-methylbenzylammonium nitrate. A DFT and Molecular docking study, Heliyon (2021)

8165 Wei Yang, Rong Jiang, Chao Liu, et al., Triptycene-Based Porous Chalcogen-Bonded Organic Frameworks, Cryst. Growth Des. (2021)

8166 Zhangsong Jiang, Liangliang Huang, Yuxing Fan, Contrasting effects of microplastic aging upon the adsorption of sulfonamides and its mechanism, Chem. Eng. J., 430, 132939 (2022)

8167 Jorge I. Martínez-Araya, Rafael Islas, Analysis in silico of chemical reactivity employing the local hyper-softness in some classic aromatic compounds, boron aromatic clusters and all-metal aromatic clusters, J. Comput. Chem. (2021)

8168 Yan Fu, Hao Liu, Dezhi Yang, et al., Boosting external quantum efficiency to 38.6% of sky-blue delayed fluorescence molecules by optimizing horizontal dipole orientation, Sci. Adv. (2021)

8169 Fritzgerald Kogge Bine, Numbonui Stanley Tasheh, Julius Numbonui Ghogomu, A Quantum Chemical Screening of Two Imidazole-Chalcone Hybrid Ligands and Their Pd, Pt and Zn Complexes for Charge Transport and Nonlinear Optical (NLO) Properties: A DFT Study, Comput. Chem. (2021)

8170 Shuai Geng, Junying Hu, Jiansheng Yu, et al., Rosin imidazoline as an eco-friendly corrosion inhibitor for the carbon steel in CO2-containing solution and its synergistic effect with thiourea, J. Mol. Struct. (2021)

8171 Xin Xu, Fei He, Hanwen Yan, et al., Nontraditional Luminescent Molecular Aggregates Encapsulated by Wormlike Silica Nanoparticles for Latent Fingerprint Detection, ACS Appl. Mater. Interfaces (2021)

8172 Jiamin Pan, Jie Ma, Hui Liu, Yuxin Zhang, Luyu Lu, Preparation a special fluorescent probe with aggregation-induced emission effect for detecting hydrazine in water, New J. Chem. (2021) (Multiwfn was not properly cited!)

8173 Mojtaba Alipour, Parisa Fallahzadeh, Nano-Saturn and ExBox Systems: Dominant Role of Steric, Exchange-Correlation, and Electrostatic Effects, Chem. Phys. Lett. (2021)

8174 Odil Irgashevich Choriev, Aziz Baxtiyarovich Ibragimov, Jamshid Mingnorovich Ashurov, Alisher Gulumbaevich Eshimbetov, DFT STUDY OF THE COCRYSTAL BETWEEN FAVIPIRAVIR AND LAMIVUDINE, Theoretical & Applied Science (2021) (Multiwfn was not properly cited!)

8175 Bin Yang, Kewei Ding, Taoqi Li, et al., Experimental Observation and Energy Performance Calculations of Potential Oxidants O4−/0 and O6−/0 Clusters, FirePhysChem (2021)

8176 Xiunan Zhang, Jingkang, Wang, Han Liu, et al., Polymorphism-dependent fluorescent emission, acid/base response and selective fluorescent sensor for Cu2+ ions based on single-benzene framework, Dyes Pigments, 197, 109903 (2022)

8177 Dongmei Xu, Pei Zhong, Lijie Peng, et al., Multiscale evaluation of the efficiently separation of phenols using a designed cationic functionalized ionic liquid based on Brønsted/ Lewis coordination, J. Mol. Liq. (2021)

8178 Chinyere A. Anyama, Benedict I. Ita, Ayi A. Ayi, et al., Experimental and Density Functional Theory Studies on a Zinc(II) Coordination Polymer Constructed with 1,3,5-Benzenetricarboxylic Acid and the Derived Nanocomposites from Activated Carbon, ACS Omega (2021)

8179 Qiang Zhao, Substituent effects on the regium-π stacking interactions between Au6 cluster and substituted benzene, J. Mol. Model., 27, 328 (2021)

8180 Peng Shao, Zi-Li Zhao, Hui Zhang, et al., Probing the Structures, Stabilities and Electronic Properties of Neutral and Anionic PrSinλ (n = 1–9, λ = 0, − 1) Clusters: Comparison with Pure Silicon Clusters, J. Clust. Sci. (2021)

8181 N. Elangovan, Renjith Thomas, S. Sowrirajan, Synthesis of Schiff base (E)-4-((2-hydroxy-3,5-diiodobenzylidene)amino)-N-thiazole-2-yl)benzenesulfonamide with antimicrobial potential, structural features, experimental biological screening and quantum mechanical studies, J. Mol. Struct. (2021)

8182 Sana Majeed, Shafiq Ur Rehman, Anjum Zia, Javed Iqbal, Tuning the Optoelectronic Properties of Cross Conjugated Small Molecules Using Benzodithiophene As a Core Unit With Favorable Photovoltaic Parameters, ResearchSquare (2021)

8183 Muhammad Islam, Zahid Shafiq, Fazal Mabood, et al., 2-Nitro- and 4-fluorocinnamaldehyde based receptors as naked-eye chemosensors to potential molecular keypad lock, Sci. Rep., 11, 20847 (2021)

8184 Yinwu Li, Peifeng Su, Jingxing Jiang, Zhuofeng Ke, Bifunctional Effect of a Triple-Bond Heterobimetallic Zr/Co System for Hydrogen Activation, ACS Catal., 11, 13452 (2021)

8185 Wei Li, Yongli Zhang, Xin Cheng, et al., Amino-modified metal-organic frameworks as peroxymonosulfate catalyst for Bisphenol AF decontamination: ROS generation, degradation pathways, and toxicity evaluation, Sep. Purif. Technol. (2021)

8186 Ruixuan Zhao, Hui Zou, Renjie Zhao, et al., Effect of amino acids on formation of pigment precursors in garlic discoloration using UPLC–ESI-Q-TOF-MS analysis, J. Food Compos. Anal. (2021)

8187 Jia Cao, Miaoqi Zhou, Zhixiang Wang, Theoretical studies on the acid-catalyzed decompositions of HCHO and HCOOH: mechanism and thermochemistry, Comput. Theor. Chem. (2021)

8188 Ruisong Zhu, Guoxuan Li, Zhigang Lei, Chengmin Gui, Mechanistic insight into absorption performance assessment for SO2 by mixed ionic liquids, J. Mol. Liq. (2021)

8189 Ruchi Jha, Santanab Giri, Pratim K.Chattaraj, Effect of Confinement on the Behavior of Superhalogen and Superalkali, Comput. Theor. Chem. (2021)

8190 Xueyu Wang, Bo Tang, Lei Bao, et al., Degradation Evaluation of Acrylamide in Advanced Oxidation Processes Based on Theoretical Method: Mechanisms, Kinetics, Toxicity Evaluation and the Role of Soil Particles, J. Harzard. Mater. (2021)

8191 Sadegh Kaviani, Mohammad Izadyar, First-principles study of the binding affinity of monolayer BC6N nanosheet: Implications for drug delivery, Mater. Chem. Phys., 276, 125375 (2022)

8192 Tamalika Ash, Soumadip Banerjee, Tanay Debnath, Abhijit K. Das, Computational insights into the multi-Diels–Alder reactions of neutral C60 and its Li+ encapsulated analogue: A density functional theory study, Int. J. Quantum Chem. (2021)

8193 Anna Komasa, Karolina Babijczuk, Zofia Dega-Szafran, et al., Interactions of pyridoxine (Vitamin B6) with squaric acid and water. Experimental and theoretical studies, J. Mol. Struct. (2021)

8194 Shangbiao Feng, Yunlu Li, Qi Lai, et al., A Strategy for Stabilizing of N8 Type Energetic Materials by Introducing 4-Nitro-1,2,3-Triazole Scaffolds, Chem. Eng. J. (2021)

8195 Shan Tu, Zhigang Wang, Wentao Zhang, et al., Study of Weak Intermolecular Interactions and Vibrational Modes in Hydroxybenzoic Acid Isomers using Terahertz Spectroscopy and Density Functional Theory Techniques, Infrared Phys. Techn. (2021)

8196 Xiao-qiang Cao, Fei Xiao, Zhi-wen Lyu, et al., CuFe2O4 supported on montmorillonite to activate peroxymonosulfate for efficient ofloxacin degradation, J. Water Proc. Eng., 44, 102359 (2021)

8197 Салем Махмуд АлиАбдуллах Мохамед, ВЛИЯНИЕ ДЕФЕКТОВ И РАДИКАЛОВ НА ЭЛЕКТРОННЫЕ, ОПТИЧЕСКИЕ И АДСОРБЦИОННЫЕ СВОЙСТВА МАЛЫХ УГЛЕРОДНЫХ КЛАСТЕРОВ, dissertation of «Национальный исследовательский ядерный университет «МИФИ»(НИЯУ МИФИ) (2021)

8198 Xiufang Hou, Yuxin Ren, Wenzhuo Dong, Structure and Aromaticity of Monocyclic Conjugated Polyenes, Univ. Chem. (2021)


8200 Ming-hui Ji, Jia-hao Xu, Sha-sha Yuan, The molecular mechanism of electroporation: changes in the hydrogen bonds, Comput. Theor. Chem. (2021)

8201 Muhammad Ashfaq, Khurram Shahzad Munawar, Georgii Bogdanov, et al., Single crystal inspection, Hirshfeld surface investigation and DFT study of a novel derivative of 4-fluoroaniline: 4-((4-fluorophenyl)amino)-4-oxobutanoic acid (BFAOB), J. Iran. Chem. Soc. (2021)

8202 Afef Gannouni, Imen Dridi, Slim Elleuch, et al., Synthesis and characterization of a hybrid material (C10H28N4) [CoCl4]2 using Hirshfeld surface, vibrational and optical spectroscopy, DFT calculations and Biological activities, J. Mol. Struct. (2021)

8203 M. A. Ziyaev, J. M. Ashurov, A. G. Eshimbetov, B. T. Ibragimov, Crystal structure, Hirshfeld surface analysis and DFT studies of tetra­kis­(μ-3-nitro­benzoato-κ2O1:O1′)bis­[(N,N-di­methyl­formamide-κO)copper(II)] di­methyl­formamide disolvate, ActaCryst, E77, 1164 (2021)

8204 Qian Yu, Lefan Xie, Yilu Li, et al., Exploring the Molecular Basis of Substrate and Product Selectivities of Nocardicin Bifunctional Thioesterase, Interdiscip. Sci. (2021)

8205 Mohsen Doust Mohammadi, Hewa Y. Abdullah, Ab initio investigation for the adsorption of acrolein onto the surface of C60, C59Si, and C59Ge: NBO, QTAIM, and NCI analyses, Struct. Chem. (2021)

8206 Palwasha Khan, Muhammad Jamshaid, Sobia Tabassum, et al., Exploring the Interaction of Ionic Liquids with Al12N12 and Al12P12 Nanocages for Better Electrode-Electrolyte Materials in Super Capacitors, J. Mol. Liq. (2021)

8207 Siraj Ud Daula Shamim, Md Helal Miah, Md Rakib Hossain, et al., Theoretical investigation of emodin conjugated doped B12N12 nanocage by means of DFT, QTAIM and PCM analysis, Phys. E (2021)

8208 Kota Koshino, Rei Kinjo, A Highly Strained Al–Al σ-Bond in Dianionic Aluminum Analog of Oxirane for Molecule Activation, J. Am. Chem. Soc. (2021)

8209 Tongjun Zhang, Shasha Yan, Jianjun Hao, Dehua Li, Experimental and Theoretical Investigations of Terahertz Spectra of the Structural Isomers: Mannose and Galactose, J. Spectrosoc. (2021)

8210 Amrani Salma, Madi Fatiha, Nouar Leila, Effect of solvent on absorption and emission spectra of 2,2’-Bipyridine and its inclusion complexinto β-cyclodextrin: DFT and TD-DFT study, Comput. Theor. Chem. (2021)

8211 Yanfeng Fang,Yuhua Hou, Hong Yang, et al., Elucidating Effects of Orbital Delocalization on Electrochemiluminescent Efficiency for Carbon Nitrides, ChemRxiv (2021)

8212 Yanjiao Qi, Mingyang Wang, Bo Zhang, et al., Comparative Antibacterial Analysis of the Anthraquinone Compounds Based on the AIM Theory and Molecular Docking Analysis, ResearchSquare (2021)

8213 Renyi Wang, Suqin Zhou, Jin Li, et al., Theoretical study on mechanism of decomposition reaction of 1,2,4-triazole derivatives, Mol. Phys. (2021)

8214 Jian-Bing Wu, Jia Guo, Lu Zeng, et al., Computational probe for the geometrical structure and spectroscopic properties of Ga2Mgn+ (n = 1–11) clusters, Comput. Theor. Chem., 1206, 113500 (2021)

8215 Min Zhang, Yuye Li, Tingting Zhu, The Theoretical Investigation of Monohydroxy Flavone:A combined DFT and Molecular Docking Study, J. Mol. Liq. (2021)

8216 Stephanie Montanaro, Piotr Pander, Mark R.J. Elsegood, et al., Simultaneous enhancement of thermally activated delayed fluorescence and photoluminescence quantum yield via homoconjugation, ChemRxiv (2021)

8217 Nuno Barbosa, Luca Sagresti, Giuseppe Brancato, Photoinduced Azobenzene-modified DNA Dehybridization: Insights into Local and Cooperativity Effects from a Molecular Dynamics Study, Phys. Chem. Chem. Phys. (2021)

8218 Morsy A. M. Abu-Youssef, Vratislav Langer, Assem Barakat, et al., Molecular, Supramolecular Structures Combined with Hirshfeld and DFT Studies of Centrosymmetric M(II)-azido {M=Ni(II), Fe(II) or Zn(II)} Complexes of 4-Benzoylpyridine, Symmetry, 13, 2026 (2021)

8219 Mohsen Doust Mohammadi, Hewa Y. Abdullah, Non-covalent interactions of cysteine onto C60, C59Si, and C59Ge: a DFT study, J. Mol. Model., 27, 330 (2021)

8220 Yong-Fang Han, Ning-Ning Zhang, Li Li, et al., Photoinduced electron transfer properties of 4-phenyl-Pyridine-N-Oxide and its coordination compound, Dyes Pigments (2021)

8221 Lei Zhang, Licheng Miao, Wenli Xin, et al., Engineering zincophilic sites on Zn surface via plant extract additives for dendrite-free Zn anode, Energy Storage Mater. (2021) (Multiwfn was not properly cited!)

8222 Amit Kumar, Pradeep Kumar, Can water molecules bind by the oxygen oxygen covalent bond? A confinement induced bonding, Comput. Theor. Chem., 1206, 113493 (2021)

8223 Maya Khatun, Saikat Roy, Sandip Giri, BAl4Mg−/0/+: Global Minima with a Planar Tetracoordinate or Hypercoordinate Boron Atom, Atoms, 9, 89 (2021)

8224 Wanwan Zhi, Zhichen Pu, Cheng Ma, et al., α-Cyclodextrin-Catalyzed Symmetry Breaking and Precise Regulation of Supramolecular Self-Assembly Handedness with Harata–Kodaka’s Rule, ACS Nano (2021)

8225 Guangliang Liu, Guoqing Wu, Ying Liu, et al., Theoretical study on the C4 alkylation mechanism catalyzed by Cu-containing chloroaluminate ionic liquids, Fuel, 310, 122379 (2022)

8226 Cong Chen, Yue Jiang, Yancong Feng, et al., Understanding the effect of antisolvent on processing window and efficiency for large-area flexible perovskite solar cells, Mater. Today Phys., 21, 100565 (2021)

8227 Yu Duan, Wei Zhou, Haiyang Shao, et al., Electron beam induced degradation of indomethacin in aqueous solution: kinetics, degradation mechanism, and toxicity assessment, Environ. Sci. Pollut. R. (2021)

8228 Zhuangzhuang Wei, Shiyun Lin, Tao Zuo, et al., Thermally activated delayed fluorescence materials with aggregation-induced emission properties: A QM/MM study, Phys. Chem. Chem. Phys. (2021)

8229 Ying Yan, Qinxue Yang, Qigao Shang, et al., Ru doped graphitic carbon nitride mediated peroxymonosulfate activation for diclofenac degradation via singlet oxygen, Chem. Eng. J. (2021)

8230 Jun Lu, Qinghua Lu, Xiaojun Li, Quantum chemistry calculations of the growth patterns, simulated photoelectron spectra, and electronic properties of LaASil (A = Sc, Y, La; l ≤ 10) compounds and their anions, Phys. Chem. Chem. Phys. (2021)

8231 Mariusz Michalczyk, Wiktor Zierkiewicz, Rafal Wysokinski, Steve Scheiner, Triel Bonds within Anion···Anion Complexes, Phys. Chem. Chem. Phys. (2021)

8232 Qiong Yu, Jatinder Singh, Richard J. Staples, Jean'ne M. Shreeve, Assembling Nitrogen-rich, thermally Stable, and insensitive energetic materials by polycyclization, Chem. Eng. J. (2021)

8233 Hai-Lian Yuan, Yun-Li Zhao, Kun Hu, et al., C19 Benzylisoquinoline Alkaloid with Unprecedented Architecture from Hypecoum erectum, J. Org. Chem. (2021)

8234 Yuan Yuan Li, Yan Fei Hu, Yu Quan Yuan, et al., Exploring the structural evolution and electronic properties of medium-sized barium doped magnesium clusters, J. Mol. Struct. (2021)

8235 Teng Cao, Caicai Gao, Alexander M.Kirillov, et al., DFT quest for mechanism and stereoselectivity in B(C6F5)3-catalyzed cyclopropanation of alkenes with aryldiazoacetates, Mol. Catal., 516, 111980 (2021) (Multiwfn was not properly cited!)

8236 An Ning, Xiuhui Zhang, The synergistic effects of methanesulfonic acid (MSA) and methane-sulfinic acid (MSIA) on marine new particle formation, Atmos. Environ. (2021)

8237 G. Jeyanthi, C. Gnana Sambandam, C.L.Shiny, et al., Quantum chemical Exploration on Charge Transfer interactions, Vibrational, Topological and Molecular docking Evaluation of the Antimicrobial molecule 2,4, 6-Triallyloxy-1,3,5-triazine, J. Mol. Struct. (2021)

8238 Ilya N. Klyukin, Yuliya S. Vlasova, Alexander S. Novikov, et al., B-F bonding and reactivity analysis of mono- and perfluoro-substituted derivatives of closo-borate anions (6, 10, 12): a computational study, Polyhedron (2021)

8239 Lixin Liu, Moqi Liu, Yunan Zhang, et al., The Role of Hydroxyl Group of Ethanol in the Self-assembly of Pharmaceutical Cocrystal of Myricetin with 4,4′-Bipyridine, J. Mol. Struct. (2021) (Multiwfn was not properly cited!)

8240 Hong Huang, Guoshuai Liu, Xiuheng Wang, Bismuth Microsphere for Photo-Assisted Nitrate Removal: Experimental and Theoretical Investigations, Chem. Eng. J. (2021)

8241 Atazaz Ahsin, Khurshid Ayub, Superalkali-based alkalides Li3O@[12-crown-4]M (where M= Li, Na, and K) with remarkable static and dynamic NLO properties; A DFT study, Mater. Sci. Semicond. Proc., 138, 106254 (2022)

8242 Karina Muñoz-Becerra, Kerry Wrighton-Araneda, EricLe Fur, et al., Non-covalent interactions in hexanuclear polyoxidometalates [VIV6B20O50H8]8-. An experimental and theoretical approach, Polyhedron (2021)

8243 Xin Li, Yuling Shan, Xiaolei Zhang, et al., Waste eliminated by waste under COVID-19 pandemic: Mixed plastic waste derived N,O-rich porous carbon nano-coral reefs for chlorophenol pollutants efficient capture, J. Environ. Chem. Eng. (2021)

8244 Zeyu Liu, Xia Wang, Tian Lu, et al., Potential optical molecular switch: Lithium@cyclo[18]carbon complex transforming between two stable configurations, Carbon, 187, 78 (2022)

8245 Chen Liu, Haiyong Zhang, Yonggang Wang, et al., Extraction separation of aromatic homologues from n-decane using DMSO: Influence of the alky side chain length, J. Chem. Thermodyn. (2021)

8246 Swaroop Chandr, N. Ramanathan K.Sundararajan, Is nitrogen in ammonia an elusive electron accepting pnicogen in a predominantly phosphorus bonded PCl3:NH3 dimer?, Chem. Phys. Lett. (2021)

8247 Hridoy Jyoti Bora, Pranjal Barman, Sushanta Bordoloi, et al., Realization of multi-configurable logic gate behaviour on fluorescence switching signalling of naphthalene diimide congeners, RSC Adv., 11, 35274 (2021)

8248 Cemal Parlak, Özgür Alver, Cecil Naphtaly Moro Ouma, et al., Interaction between favipiravir and hydroxychloroquine and their combined drug assessment: in silico investigations, Chem. Papers (2021)

8249 Muhammad Khalid, Muhammad Usman Khan, Saeed Ahmed, et al., Exploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells, Sci. Rep., 11, 21540 (2021)

8250 Shahzad Sharif, Maham Saeed, Necmi Dege, et al., Synthesis, Crystal Structure, Thermal, Magnetic Properties and DFT Computations of a Ytterbium(III) Complex Derived from Pyridine-2,6-Dicarboxylic Acid, ResearchSquare (2021)

8251 Hao Chen, Ke-Feng Yan, Zhao-Yang Chen, et al., Exploring Guest–Host Interactions in Gas Hydrates: Insights from Quantum Mechanics, Energy Fuels (2021)

8252 Chethan Burudeghatta Sundaramurthy, Chethan Prathap Kesthur Nataraju, Lokanath Neratur Krishnappagowda, Design, synthesis, structural analysis and quantum chemical insight into the molecular structure of coumarin derivatives, Mol. Syst. Des. Eng. (2021)

8253 Laila H. Abdel-Rahman, Maram T. Basha, Badriah Saad Al-Farhan, Mohamed Ismael, Synthesis, biological assay, chemical descriptors, and molecular docking calculations of novel Copper(II) mixed-ligand Complexes of n-benzoyl-dl-phenylalanine and n-heterocyclic nitrogen bases, J. Mol. Struct. (2021)

8254 Ilknur Baldan Isik, Nalan Tekin, Seda Gunesdogdu Sagdin, The analyses of solvent effects on infrared spectra and thermodynamic parameters, Hirshfeld surface, reduced density gradient and molecular docking of ketoprofen as a member of nonsteroidal anti-inflammatory drugs, J. Mol. Struct. (2021)

8255 Lok-Kwan Li, Wing-Kei Kwok, Man-Chung Tang, et al., Highly efficient carbazolylgold(III) dendrimers based on thermally activated delayed fluorescence and their application in solution-processed organic light-emitting devices, Chem. Sci. (2021)

8256 Guofeng Zhang, Yifei Liu, Zhen Dong, et al., New Energetic Metal−Organic Framework (E-MOF) based on a sodium(I)-containing energetic metal salt incorporating guanidinium ions, Z. Anorg. Allg. Chem. (2021)

8257 Xiaoge Zhang, Yingcong Lu, Ru Zhao, et al., Study on simultaneous binding of resveratrol and curcumin to β-lactoglobulin: Multi-spectroscopic, molecular docking and molecular dynamics simulation approaches, Food Hydrocolloids, 124, 107331 (2022)

8258 Robert J. Ortiz, Jason D. Braun, J. A. Gareth Williams, David E. Herbert, Brightly Luminescent Platinum Complexes of N∧C–∧N Ligands Forming Six-Membered Chelate Rings: Offsetting Deleterious Ring Size Effects Using Site-Selective Benzannulation, Inorg. Chem. (2021)

8259 Guojing Pei, Hui Chen, Wan Xu, Diboron-controlled product selectivity switch in copper-catalyzed decarboxylative substitutions of alkynyl cyclic carbonates, Org. Chem. Front. (2021)

8260 Meng Li, Zilong Li, Xiaolong Yu, et al., FeN4-doped carbon nanotubes derived from metal organic frameworks for effective degradation of organic dyes by peroxymonosulfate: Impacts of FeN4 spin states, Chem. Eng. J. (2021)

8261 Amrit Sarmah, Asma Wasfi, Pavel Hobza, Nacir Tit, et al., Azobenzene-Iron(III)porphyrin Hybrid Composite as a Light-Driven Molecular Spin Regulator: Some Promising Insights from DFT, Chem. Mater. (2021)

8262 Chongchong Liu, Peifang Wang, Yuhao Qiao, Gang Zhou, Self-assembled Bi2SeO5/rGO/MIL-88A Z-scheme heterojunction boosting carrier separation for simultaneous removal of Cr (VI) and chloramphenicol, Chem. Eng. J. (2021)

8263 Yi-Feng Chen, Sheng Su, Ya-Wei Song, et al., Insights into the interaction between NO and char(N) containing different functional forms: Mechanistic, thermodynamic and kinetic studies, Combust. Flame, 237, 111823 (2022)

8264 Ziqi Zheng, Junying Hu, Noam Eliaz, et al., Mercaptopropionic acid-modified oleic imidazoline as a highly efficient corrosion inhibitor for carbon steel in CO2-saturated formation water, Corros. Sci. (2021)

8265 Xiao-Ni Han, Ying Han, Chuan-Feng Chen, Supramolecular tessellations by the exo-wall interactions of pagoda[4]arene, Nat. Commun., 12, 6378 (2021)

8266 Yingbiao Xu, Jinyong Song, Tingyi Wang, et al., Novel Insights into the Self-assembly Behaviors of Cationic Surfactant and Bivalent Acid: Effects of Group Positions in Bivalent Acid, J. Mol. Liq. (2021)

8267 Ying Wei, Guanglu Lu, Dongrun Xie, et al., Degradation of enrofloxacin in aqueous by DBD plasma and UV: Degradation performance, mechanism and toxicity assessment, Chem. Eng. J. (2021)

8268 Lixin Zhang, Qian Sun, Teng Su, et al., MOF-Derived 3D Porous Carbon Aerogels as an Efficient Adsorbent for Toluene in Humid Air, J. Environ. Chem. Eng. (2021)

8269 Anish Kumar Das, Sourav Biswas, Surya Sekhar Manna, et al., Solvent-Dependent Photophysical Properties of a Semiconducting One-Dimensional Silver Cluster-Assembled Material, Inorg. Chem. (2021)

8270 N. Madadi Mahani. F. Mostaghni, H. Shafiekhani, Density Functional Theory Study of the Reaction Behavior Histidine Modified Polyamidoamine Dendrimer as Nanocarrier for Delivery of Ectoine Drug, Phys. Chem. Res., 10, 225 (2022)

8271 Yuting Wang, Mingqi Liu, Jiayi Li, et al., Experimental and in silico studies of competitive inhibition of family GH10 Aspergillus fumigatus xylanase A by Oryza sativa xylanase inhibitor protein, Int. J. Biol. Macromol. (2021)

8272 Runhui Liang, Wenjuan Xiong, Kin Cheung Lo, et al., Revealing the Photophysical Dynamics of Selected Rigid Donor–Acceptor Systems: From Ligands to Ruthenium(II) Complexes, J. Phys. Chem. Lett., 12, 10927 (2021)

8273 Yue-Ju Yang, Shi-Xiong Li, De-Liang Chen, Zheng-Wen Long, Structural and Electronic Properties of Single-Atom Transition Metal-Doped Boron Clusters MB24 (M = Sc, V, and Mn), ACS Omega (2021)

8274 Yupan Li, Wan Xu, Ting Wang, et al., Mechanisms and Origins of Regioselectivities of Nickel-Catalyzed β,δ-Vinylarylation of Alkenyl Esters with Vinyl Triflates and Arylzinc Reagents, Org. Chem. Front. (2021)

8275 Muzammil Kuddushi, Deepak K. Pandey, Dheeraj Singh, et al., Ionic Hydrogel with Stimuli-Responsive, Self-healable and Injectable Characteristics for the Targeted and Sustained Delivery of Doxorubicin in the Treatment of Breast Cancer, Mater. Adv. (2021)

8276 Mohd Shavez, Aditya N. Panda, Assessing Effects of Different π bridges on Properties of Random Benzodithiophene-thienothiophene Donor and Non-fullerene Acceptor Based Active Layer, J. Phys. Chem. A (2021)

8277 Nuthalapati Poojith, Madhuprasad Kigga, J. John Rose, et al., Structural, spectroscopic, and in silico studies of 3-(dimethylamino)-1-(thiophen-2-yl)propan-1-ol: A potential antidepressant agent, J. Mol. Struct. (2021)

8278 Yan Cao, Abdol Ghaffar Ebadi, Zahra Rahmani, et al., Substitution effects via aromaticity, polarizability, APT, AIM, IR analysis, and hydrogen adsorption in C20-nTin nanostructures: a DFT survey, J. Mol. Model., 27, 348 (2021) (Multiwfn was not properly cited!)

8279 Kashifa Fazl-Ur-Rahman, Divya Maldepalli Govindachar, Ganga Periyasamy, Effect of donor and acceptor on optoelectronic properties of benzo[1,2-b:4,5-b′]dithiophene, Theor. Chem. Acc., 140, 156 (2021)

8280 Tiezhu Su, Yin Li, Qingdian Yan, et al., Efficient naphthenic acid extraction from high acidic oil using novel 1,5-Diazabicyclo[4.3.0]non-5-ene based ionic liquids, J. Clean. Prod. (2021)

8281 Dandan Huang, Dezhi Yang, Yang Lv, et al., Lattice water provides hydrogen atom donor to form hydrate: a case study of chlorbipram: m-hydroxybenzoic acid (1:1) cocrystal, J. Mol. Struct. (2021) (Multiwfn was not properly cited!)

8282 Xi-yu Sun, Hong-jing Zhang, Qian Sun, En-Qing Gao, PB@UiO-67-CDC-(CH3)2 as an Ultrasensitive Ratiometric Fluorescence Sensor: Visible “Turn-On” Effect for Detecting Preservatives and Amino Acids, Cryst. Growth Des. (2021)

8283 Wanwan Li, Qingbao Gong, Xing Guo, et al., Synthesis, Reactivity, and Properties of a Class of π-Extended BODIPY Derivatives, J. Org. Chem. (2021) (Multiwfn was not properly cited!)

8284 Gourhari Jana, Ranita Pal, Pratim Kumar Chattaraj, XNgNSi (X = HCC, F; Ng = Kr, Xe, Rn): A New Class of Metastable Insertion Compounds Containing Ng–C/F and Ng–N Bonds and Possible Isomerization therein, J. Phys. Chem. A (2021)

8285 Hasnain Sajid, Misbah Asif, Khurshid Ayub, et al., Novel microporous B6N6 covalent organic framework (COF) as an electrochemical sensor for the ultra-selective detection of nitroaniline isomers; a DFT outcome, Surf. Interf. (2021)

8286 Morad El-Hendawy, Ibtesam Desoky, Mahmoud M. Mohamed, A DFT-Weaving of Single Component Bifunctional Organocatalysts for Carbon dioxide/Propylene Oxide Coupling Reaction, Phys. Chem. Chem. Phys. (2021)

8287 Deyu Qin, Chen Zhang, Yin Zhou, et al., Dual Optimization Approach to Mo Single Atom Dispersed g-C3N4 Photocatalyst: Morphology and Defect Evolution, Appl. Catal. B (2021)

8288 Meng Li, Ce-Hui Mo, Xuan Luo, et al., Exploring key reaction sites and deep degradation mechanism of perfluorooctane sulfonate via peroxymonosulfate activation under electrocoagulation process, Water Res. (2021)

8289 Ghazala Khanum, Aysha Fatima, Nazia Siddiqui, et al., Synthesis, Single Crystal, Characterization and Computational Study of 2-amino-N-cyclopropyl-5-ethyl-thiophene-3-carboxamide, J. Mol. Struct. (2021)

8290 Zewei Zhang, Yanan Zhu, Yuting Wu, et al., A Localized Planarization Strategy in Hole Mobility Modulation of Disordered Triphenylamine-Based Organic Semiconductors, Adv. Theory Simulat. (2021)

8291 Bansura Banu, Mercy Jennifer, Udith Ferdila, Photocatalytic application of Graphene oxide-ZnO nanocomposite for the reduction of methylene blue dye, Funct. Compos. Struct. (2021)

8292 Wen Gan, Ben Huang, Mengzhou Yang, et al., The Reactivity of Nbn+ Clusters with Acetylene and Ethylene to Produce a Cubic Aromatic Metal Carbide Nb4C4+, New J. Chem. (2021)

8293 Liangji Chen, Hao Zhang, Yingxiang Ye, et al., Microporous Polycarbazole Frameworks with Large Conjugated π System for Cyclohexane Separation from Cyclohexane-Containing Mixtures, New J. Chem. (2021)

8294 Yuandong Yu, Guizhao Liang, Interaction mechanism of phenolic acids and zein: A spectrofluorometric and molecular dynamics investigation, J. Mol. Liq. (2021)

8295 Chen Chen, Meng-hui Wang, Sudip Pan, Zhong-hua Cui, Planar Hexacoordinate Silicon, Arxiv (2021)

8296 Yichen Zhou, Lin Ma, Andrey V. Lunchev, et al., Switching Pathways of Triplet State Formation by Twisted Intramolecular Charge Transfer, J. Phys. Chem. B (2021)

8297 Renfa Zhang, Xiaosong Xu, Peng Ma, et al., High-energy materials based on 1H-tetrazole and furoxan: molecular design and screening, J. Mol. Struct. (2021)

8298 Yanfei Zhang, Yunan Zhang, Lixin Liu, et al., Assembly of two pharmaceutical salts of sparfloxacin with pyrocatechuic acid: Enhancing in vitro antibacterial activity of sparfloxacin by improving the solubility and permeability, J. Mol. Struct. (2021) (Multiwfn was not properly cited!)

8299 Zhong-yue Chang, Zi-yang Wang, Rui Zhang, Lei Yu, et al., Acceleration of biotic decolorization and partial mineralization of methyl orange by a photo-assisted n-type semiconductor, Chemosphere (2021)

8300 Jusung An, Peter Verwilst, Hira Azizc, et al., Picomolar-sensitive β-amyloid fibril fluorophores by tailoring the hydrophobicity of biannulated π-elongated dioxaborine-dyes, Bioact. Mater. (2021)

8301 Liwei Cheng, Qiaonan Zhu, Jiandong Liang, et al., Flexible Electron-Rich Ion Channels Enable Ultrafast and Stable Aqueous Zinc-Ion Storage, ACS Appl. Mater. Interfaces (2021)

8302 Tarun Kumar Roy, Kuntal Chatterjee, Jai Khatri, Gerhard Schwaab, Martina Havenith, Helium nanodroplet infrared spectroscopy of oxazole-(water)n (n = 1,2) clusters, AIP Adv., 11, 115112 (2021)

8303 Ria Sinha Roy, Avik Ghosh, Tamalika Ash, Soumadip Banerjee, Abhijit Das, Unravelling the Effect of Complexant Number on Remarkably High Static and Dynamic Second Hyperpolarizability of Aziridine Based Diffuse Electron Systems: A Theoretical Study, ResearchSquare (2021)

8304 Branislav Milovanović, Milena Petković, Mihajlo Etinski, Alkaline Earth Cations Binding Mode Tailors Excited-State Charge Transfer Properties of Guanine Quadruplex: A TDDFT Study, Spectrochim. Acta A (2021)

8305 Hamid Reza Ghenaatian, Mehdi Shakourian-Fard, Vali Alizadeh, Ganesh Kamath, DFT study of interaction of Palladium Pdn (n = 1–6) nanoparticles with deep eutectic solvents, J. Mol. Graph. Model. (2021)

8306 Gary W. Breton, Competition between the stabilizing effects of saturated alkyl substituents and pi bonds on complexes of silver ion (Ag+) with alkenes, J. Phys. Org. Chem. (2021)

8307 Zexiu An, Mingxue Li, Yanru Huo, et al., The pH-dependent contributions of radical species during the removal of aromatic acids and bases in light/chlorine systems, Chem. Eng. J. (2021)

8308 Xiaoyang Liu, C.Heath Turner, Understanding Gas Absorption in Multivalent Ionic Liquids via Solute-Solvent Interaction Analyses, Chem. Phys. Lett. (2021)

8309 He Wang, Han Wang, Qun Yan, Peroxymonosulfate activation by algal carbocatalyst for organic dye oxidation: Insights into experimental and theoretical, Sci. Total Environ. (2021)

8310 Arnav Paul, Renjith Thomas, Evidences for sulfur centered hydrogen bond with sulfur atoms as a donor in aromatic thiols and aliphatic thiols in aqueous solution, J. Mol. Liq. (2021)

8311 Yonggang Yang, Yang Liu, Beidou Feng, et al., Discerning the multi-color fluorescence in donor-π-acceptor molecules by femtosecond transient absorption spectroscopy, J. Lumin. (2021)

8312 Liyang Zhu, Youshi Lan, Qian Liu, et al., Speciation analysis the complexation of uranyl nitrate with tri-n-butyl phosphate in supercritical CO2, RSC Adv., 11, 36391 (2021)

8313 Xiaoliang Zhao, Jian Zhao, Yuanyuan Sun, et al., Selenite Capture by MIL-101 (Fe) through Fe-O-Se Bonds at Free Coordination Fe Sites, J. Hazard. Mater. (2021)

8314 Nico Spiller, Ragnar Bjornsson, Serena DeBeer, Frank Neese, Carbon Monoxide Binding to the Iron–Molybdenum Cofactor of Nitrogenase: a Detailed Quantum Mechanics/Molecular Mechanics Investigation, Inorg. Chem. (2021)

8315 Wen-He Wang, Yan Huang, Shao-Yu Hu, et al., Thermal hazards analysis for benzoyl peroxide in the presence of hexanoic acid, Process Saf. Environ. (2021)

8316 Lilei Zhang, Siwen Tao, Rui Yang, et al., Density, Speed of Sound, and Refractive Index of Binary Mixture Containing Ethyl Isobutyrate with Cyclohexane at Different Temperatures Combined with Experiment and Molecular Simulation, J. Chem. Eng. Data (2021)

8317 Mina Mostafavi, Sepideh Tanreh, Mohammad Astaraki, et al., Dispersion‒corrected DFT investigations on the interaction of glycine amino acid with metal organic framework MOF‒5, Phys. B (2021)

8318 Anchong Zhao, Xiulan Wu, Xin Jiang, et al., Unveiling the mechanisms of organic room temperature phospho-rescence in various surrounding environments: a computational study, Phys. Chem. Chem. Phys. (2021)

8319 Ruihan Xiong, Xiaoting Wei, Wei Jiang, et al., Photodegradation of chloramphenicol in micro-polluted water using a circulatory thin-layer inclined plate reactor, Chemosphere (2021)

8320 Takefumi Yoshida, Ahmed Shabana, Haitao Zhang, et al., Insight into the Gd–Pt Bond: Slow Magnetic Relaxation of a Heterometallic Gd–Pt Complex, ChemRxiv (2021)

8321 Shu Mei, Wu Shao, Shucheng Huang, et al., Novel D–A−π–A Organic Dyes with Phenoxazine as a Donor Unit for Dye-Sensitized Solar Cells: The Effect of an Ethynyl Group on Performance, Energy Fuels (2021)

8322 Ankit Pandeya, Ling Yang, Olaniyi Alegun, Biotinylation as a tool to enhance the uptake of small molecules in Gram-negative bacteria, PLOS ONE (2021)

8323 Li Zhang, Hongcen Zheng, Yonghai Gan, et al., An all-in-one approach for synthesis and functionalization of nano colloidal gold with acetylacetone, Nanotechnology (2021) (Multiwfn was not properly cited!)

8324 Mariya V. Grudova, Victor N. Khrustalev, Alexey S. Kubasov, et al., Adducts of 2-Pyridylselenenyl Halides and Nitriles as Novel Supramolecular Building Blocks: Four-Center Se···N Chalcogen Bonding versus Other Weak Interactions, Cryst. Growth Des. (2021)

8325 Yajuan Qu, Yigang Liu, Hongru Zhang, et al., Application of Imidazolium-based Polyionic Liquids to Separate the 1,3,5-Trioxane-Water/Ethanol-Water System Based on Experimental Verification and Molecular Mechanism Analysis, J. Mol. Liq. (2021)

8326 Sarvesh Kumar Pandey, Novel and Polynuclear K- and Na-Based Superalkali Hydroxides as Superbases Better Than Li-Related Species and Their Enhanced Properties: An Ab Initio Exploration, ACS Omega (2021)

8327 Luyao Zhang, Yingxian Shi, Tao Wang, et al., Fabrication of novel anti-fouling poly(m-phenylene isophthalamide) ultrafiltration membrane modified with Pluronic F127 via coupling phase inversion and surface segregation, Sep. Purif. Technol., 282, 120106 (2022)

8328 Lukas Ahrens, Nikolaus Wollscheid, Jie Han, et al., Structure Set in Stone: Designing Rigid Linkers to Control the Efficiency of Intramolecular Singlet Fission, J. Phys. Chem. B (2021)

8329 Yumiao Ma, Addition Coupled Electron Transfer (ACET) and Addition Coupled Electron Coupled Proton Transfer (ACPCET), ChemRxiv (2021)

8330 Yiyang Bo, Wanbao Wu, Ruitian Guo, et al., Bipyridine Carboxylic Acid as a High-Performance Anode Material for Lithium- and Sodium-Ion Batteries, Electrochim. Acta (2021)

8331 Xiaoyun Liu, Lili Yang, Minxiang Wang, et al., Insights into the Formation and Profile of Chlorinated Polycyclic Aromatic Hydrocarbons during Chlorobenzene and Chloroethylene Manufacturing Processes, Environ. Sci. Technol. (2021)

8332 Xinyang Li, Hao Zhang, Fujun Ma, et al., Electro-catazone treatment of ozone-resistant drug ibuprofen: interfacial reaction kinetics, influencing mechanisms, and degradation sites, J. Hazard. Mater. Adv. (2021)

8333 Ping Li, Zijie Wang, Shuang Wang, et al., Construction of High-Performance Carbene–Metal–Amide-Like TADF Materials: A Theoretical Study, J. Phys. Chem. C (2021)

8334 Rui Feng, Zi-Ying Li, Zhao-Quan Yao, et al., In-situ cation exchange enhances room temperature phosphorescence of a family of metal-organic frameworks, Sci. China Chem. (2021)

8335 Hanie Alizadeh, Masoud Mirzaei, Amir Sh. Saljooghi, et al., Coordination complexes of zinc and manganese based on pyridine-2,5-dicarboxylic acid N-oxide: DFT studies and antiproliferative activities consideration, RSC Adv., 11, 37403 (2021)

8336 Robert Gericke, Jörg Wagler, Coordination and Electrochemical Switching on Paddle-Wheel Complexes Containing an As–Ru or a Sb–Ru Axis, Inorg. Chem. (2021)

8337 Mingxue Li, Zexiu An, Yanru Huo, et al., Simulation degradation of bromophenolic compounds in chlorine-based advanced oxidation processes: Mechanism, microscopic and apparent kinetics, and toxicity assessment, Chemosphere (2021)

8338 Jinlong Fan, Gang Wang, Shuo Xu, et al., Removal of impurities from bismuth pickling solution using solvent extraction with TBP, Hydrometallurgy, 207, 105779 (2022)

8339 J. Jebasingh Kores, I. Antony Danish, T. Sasitha, et al., Spectral, NBO, NLO, NCI, aromaticity and charge transfer analyses of anthracene-9,10-dicarboxaldehyde by DFT, 7, e08377 (2021)

8340 Zexiu An, Xiaofei Bo, Qiong Mei, et al., Theoretical insights into the degradation of swep by hydroxyl radicals in atmosphere and water environment: Mechanisms, kinetics and toxicity, Sci. Total Environ. (2021)

8341 Faheem Abbas, Usman Ali, Hafiz Muhammad Rizwan Ahmad, et al., Role of Iodo-Substituted Subphthalocyanine (Subpcs) π-conjugated aromatic N-fused di-Iminoisonidole units on the performance of non-fullerene small organic solar cells, Comput. Theor. Chem., 1207, 113508 (2022)

8342 Xiangrui Yu, Yunjian Cao, Yuanzuo Li, et al., Substituent effect induced the distinctive ESIPT reaction and photophysical property of N-salycilidene-5-chloroaminopyridine, J. Mol. Struct. (2021)

8343 Jiaofeng Wu, Baichun Hu, Shuaizhong Lu, et al., Identification of raloxifene as a novel α-glucosidase inhibitor using a systematic drug repurposing approach in combination with cross molecular docking-based virtual screening and experimental verification, Carbohyd. Res., 511, 108478 (2022)

8344 Yuechao Cao, Xuxing Wan, Wei Li, et al., Revealing the Dissolution Behavior of trans-p-Methoxycinnamic acid in 12 Organic Solvents by Parametric model and Molecular Simulation, J. Chem. Thermodyn. (2021)

8345 Zhilin Zhang, Heng Ding, Yan Li, et al., Nitrogen-doped biochar encapsulated Fe/Mn nanoparticles as cost-effective catalysts for heterogeneous activation of peroxymonosulfate towards the degradation of bisphenol-A: Mechanism insight and performance assessment, Sep. Purif. Technol. (2021)

8346 Jeremy Patrick Bard, Systematic Synthesis and Characterization of the 2-λ5-Phosphaquinolin-2-One Scaffold Towards Their Optimization and Application, PhD dissertation of University of Oregon (2021)

8347 Qi Liang Lu, Yong Ling, Qi Quan Luo, Magnesium dimer entrapped in cyclo[18]carbon: Mg2@C18, Chem. Phys. Lett. (2021)

8348 Marziya Rizvi, Husnu Gerengi, Preeti Gupta, Experimental Methods of Corrosion Inhibition Assessment, ACS Symposium Series, Vol. 1403 (2021)

8349 Yin-Feng Wang, Jiangen Huang, Zhi-Jun Wang, et al., Superalkali-alkalide ion pairs δ+(M-HMHC)-M’ δ - (M, M’ = Li, Na and K) serving as high-performance NLO molecular materials, J. Mol. Liq. (2021)

8350 Quanjiang Li, Shenghui Chen, Li Wang, Intra-Molecular Electrical Field Regulated Nonlinear Catalyst Charge Transfer in the Organic Conjugated Molecular System, Catalysts (2021)

8351 Pengcheng Yao, Lyujun Chen, Yongming Zhang, et al., The pre-oxidation kinetics and mechanism of sulfapyridine for biodegradability improvement, J. Clean. Prod., 329, 129698 (2021)

8352 Sara Rozas, Noor Alomari, Santiago Aparicio, Mert Atilhan, Nanoscopic Study on Carvone-Terpene Based Natural Deep Eutectic Solvents, J. Chem. Phys. (2021)

8353 Yazhou Li, Xuhui Lin, Fang Ma, Yirong Mo, Computational Study of CO2 Reduction Catalyzed by Iron(I) Complex at Different Spin States: Cooperativity of Hydrogen Bonding and Auxiliary Group Effect, ACS Omega (2021)

8354 Xiufang Hou, Xiaoming Song, Yuxin Ren, Wenzhuo Dong, Theoretical investigations of the interaction between B9N9 ring and nine adamantane derivatives, Comput. Theor. Chem. (2021)

8355 Tao Zhang, Dan Wang, Ruirui Fang, et al., Intermolecular Interaction and Extraction Explorations for Separation of High-Boiling Neutral Nitrogen Compounds Using Biodegradable Ionic Liquids, ACS Sustainable Chem. Eng. (2021)

8356 Shunqi Dong, Yongze Liu, Li Feng, Liqiu Zhang, Oxidation of pyrazolone pharmaceuticals by peracetic acid: Kinetics, mechanism and genetic toxicity variations, Chemosphere (2021)

8357 Qingyu Hu, Yuting Sun, Peihong Yuan, et al., Quantitative structure-retention relationship for reliable metabolite identification and quantification in metabolomics using ion-pair reversed-phase chromatography coupled with tandem mass spectrometry, Talanta, 238, 123059 (2022)

8358 Ye-Tao Chen, Wenbin Chen, Jiaxing He, et al., Tailormade Nonradiative Rotation Tuning of the Near-Infrared Photothermal Conversion in Donor–Acceptor Cocrystals, J. Phys. Chem. C (2021)

8359 Boqiang Gao, Qianqian Chang, Zhonghua Xi, et al., Fabrication of environmentally-friendly composited sponges for efficient removal of fluoroquinolones antibiotics from water, J. Hazard. Mater. (2021)

8360 Xin Wang, Li Yang, Gang Fu, Yanglin Chen, et al., Experimental and theoretical investigation for the cycloaddition of carbon dioxide to epoxides catalyzed by potassium and boron co-doped carbon nitride, J. Colloid Interf. Sci. (2021)

8361 Ning Yang, Linjie Lu, Linhua Zhu, et al., Phosphomolybdic acid encapsulated in ZIF-8-based porous ionic liquids for reactive extraction desulfurization of fuels, Inorg. Chem. Front. (2021) (Multiwfn was not properly cited!)

8362 Mei Liu, Yongcheng Zhu, Xiaolin Wang, et al., Absorption Features of CdTe Nanoclusters: Aspect Ratio Dependency of the Singlet/Doublet from First-Principles Calculations, J. Phys. Chem. C (2021)


8364 B. S Chethan, N. K Lokanath, Study of the crystal structure, H-bonding and noncovalent interactions of novel cocrystal by systematic computational search approach, J. Mol. Struct. (2021)

8365 Canpu Yang, Peng Song, Reda El-Shishtawy, et al., Photovoltaic performance and power conversion efficiency prediction of double fence porphyrins, Phys. Chem. Chem. Phys. (2021)

8366 Jin Xinghui, Liu Luhao, Zhou Jianhua, Hu Bingcheng, Design and selection of pyrazolo[3,4-d][1,2,3]triazole-based high-energy materials, Struct. Chem. (2021)

8367 Xuemei Zhong, Siai Zhou, Jiaming Ao, et al., Zinc(II) Iodide-Directed β-Mannosylation: Reaction Selectivity, Mode, and Application, J. Org. Chem. (2021)

8368 Zhi-wei Zeng, Yu-ji Liu, Zhao-yang Yin, et al., Unexpected reactions of 7-amino-8-nitrotetrazolo[1,5-c]pyrimidine, Energ. Mater. Front. (2021)

8369 Rongji Zhu, Xi Chen, Na Shu, et al., Computational Study of Photochemical Relaxation Pathways of Platinum(II) Complexes, J. Phys. Chem. A (2021)

8370 Juan Wang, Nai-Xin Zhang, Congzhi Wang, et al., Theoretical probing of twenty-coordinate actinide-centered boron molecular drums, Phys. Chem. Chem. Phys. (2021)

8371 Carlos Augusto Cabral Kramer, Amison Rick L.da Silva, Pedrode Lima-Neto, Luciene Santosde Carvalho, Computational approach in lignin structural models: Influence of non-covalent intramolecular interactions on βO4 bond properties, J. Mol. Struct. (2021)

8372 Zeki Büyükmumcu, Sema OZTURK YILDIRIM, Gökalp Çetin, et al., Synthesis and Crystal Structure of Benzyl 4-(2-fluoro-4-(trifluoromethyl)phenyl)- 2,6,6-trimethyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate and Its DFT Analysis Combined with Bond Order Modeling in Terms of The Bond Critical Point Quantities, ResearchSquare (2021)

8373 Dmitriy F. Mertsalov, Rosa M. Gomila, Vladimir P. Zaytsev, et al. On the Importance of Halogen Bonding Interactions in Two X-ray Structures Containing All Four (F, Cl, Br, I) Halogen Atoms, Crystals, 11, 1406 (2021)

8374 Kongqi Chen, Ganggang Li, Han Zhang, et al., Construction of sublimable pure organic ionic material with high solid luminescence efficiency based on anion-π+ interactions tuning strategy, Chem. Eng. J. (2021) (Multiwfn was not properly cited!)

8375 Dhurba Sapkota, Rajendra Parajuli, Computational Study of Hydrogen Bonding in CH3CN•••H-X (X=OH, F, Cl, NH2) Complexes, Amrit Res. J., 2, 103 (2021)

8376 Mona Daneshgar Moghaddam, Saeed Jamehbozorgi, Mahyar Rezvani, et al., Theoretical treatment of interaction of pyrazinamide with graphene and h-SiC monolayer: A DFT-D3 study, Phys. E (2021)

8377 Ambrish Kumar Srivastava, On the surface interaction of C60 with superalkalis: a computational approach, Mol. Phys. (2021)

8378 Tuncay Karakurt, Muharrem Dinçer, Alaaddin Cukurovali, Ibrahim Yilmaz, Quantum Chemical Calculations of 5-Diethylamino-2-{[4-(3-Methyl-3-Phenyl-Cyclobutyl)-Thiazol-2-yl]-Hydrazonomethyl}-Phenol Single Crystal Containing Heteroatoms, Polycycl. Aromat. Comp. (2021)

8379 Jinfeng Zhong, Yifei Li, Xiaoli Qin, et al., Improving the freeze-thaw stability of emulsions via combing phosphatidylcholine and modified starch: A combined experimental and computational study, Int. J. Food Sci. Technol. (2021)

8380 Mahmoud A. A. Ibrahim, Mohamed Shehata, Mahmoud E.S Soliman, et al., Unusual Chalcogen∙∙∙Chalcogen Interactions in Like∙∙∙Like and Unlike Y=C=Y∙∙∙Y=C=Y Complexes (Y = O, S, and Se), Phys. Chem. Chem. Phys. (2021)

8381 Ruyi Jin, Yibao Fan, Yujun Ruan, et al., Application of MOE Software in Teaching of Molecular Docking, Chin. J. Chem. Edu. (2021)

8382 De-Jing Li, Qiao-hong Li, Zhi-Gang Gu, Jian Zhang, Oriented Assembly of 2D Metal-Pyridylporphyrinic Framework Films for Giant Nonlinear Optical Limiting, Nano Lett. (2021)

8383 Xin Bai, Man Li, Jinlun Li, et al., Graphitic Carbon Nitride Codoped with Sulfur and Yttrium for Efficient Visible-Light Photocatalytic Performance, ACS Appl. Energy Mater. (2021)

8384 Jiao Liu, De-Guang Liu, Wan Nie, et al., Mechanistic study on the regioselective Ni-catalyzed methylation-alkenylation of alkyne with AlMe3 and allylic alcohol, Org. Chem. Front. (2021)

8385 Hui-Qing Yang, Zhao-Xu Chen, Theoretical Studies on Bimetallic Salen Complexes Catalyzed Epoxide Hydration: Effects of Metal Centers, Substrates, and Ligands, J. Phys. Chem. A (2021)

8386 Duy Quang Dao, Dinh Hieu Truong, Thi Le Anh Nguyen, et al., Insight into SERS Chemical Enhancement Mechanism of Fungicide Thiram Adsorbed on Silver Nanoparticles, J. Clust. Sci. (2021)

8387 Qinyue Wu, Yan Zhang, Min-hua Cui, et al., Pyrolyzing pharmaceutical sludge to biochar as an efficient adsorbent for deep removal of fluoroquinolone antibiotics from pharmaceutical wastewater: performance and mechanism, J. Hazard. Mater. (2021)

8388 Linmin Zou, Song Guo, Hongying Lv, et al., Molecular design for organic luminogens with efficient emission in solution and solid-state, Dyes Pigments (2021)

8389 Safa Teka, Melek Hajji, Achref Jebnouni, et al., Non-covalent assembly of β-iminoamine-chlorocobaltate(II) hybrid material: Molecular structure, computational simulations and antimicrobial activity, J. Mol. Struct. (2021)

8390 Ben-Chao Zhu, Ping-Ji Deng, Lu Zeng, Jia Guo, Computational exploration of gallium-doped neutral and anionic magnesium nanocluster materials: Ga2Mgnq (n = 1–11; q=0, −1) nanocluster’s properties based on DFT, Mater. Today Commun., 29, 103004 (2021)


8392 Lianne Hei-Yin Lo, Man-Chung Tang, Shiu-Lun Lai, et al., Incorporation of Fluorene and Its Heterocyclic Spiro Derivatives To Realize High-Performance and Stable Sky-Blue-Emitting Arylgold(III) Complexes, ACS Appl. Mater. Interfaces (2021)

8393 Hui Liu, Hao Chen, Xiaofeng Xie, et al., Low-temperature Hg0 abatement by ionic liquid based on weak interaction, J. Hazard. Mater. (2021)

8394 Xiaomin Qiu, Yajuan Qu, Mengjing Zhou, et al., Comparison of Deep Eutectic Solvents and Organic Solvent Effects on the Separation of Ternary Azeotropes by the Experimental Study and Molecular Simulation, ACS Sustainable Chem. Eng. (2021)

8395 Yue Ding, Yong Shi, Wei Xiong, et al., Insights into N-Coordinated Bimetallic Site Synergy during NO Selective Catalytic Reduction by CO, ACS Appl. Mater. Interfaces (2021)

8396 Hao Liang, Guoxun Zhu, Xiaoyun Pu, Liqin Qiu, Copper-Catalyzed Enantioselective C–H Arylation between 2-Arylindoles and Hypervalent Iodine Reagents, Org. Lett. (2021)

8397 Xiaotian Fan, Zhanxin Liu, Jianguang Huang, et al., Synthesis, curing mechanism, thermal stability, and surface properties of fluorinated polybenzoxazines for coating applications, Adv. Compos. Hybrid Mater. (2021) (Multiwfn was not properly cited!)

8398 Junqing Yang, Gu-Dan Zhang, Jianguo Zhang, et al., New perspective on the laser initiation for metal tetrazine complexes: a theoretical study, Phys. Chem. Chem. Phys. (2021)

8399 Qian Zhou, Huitian Du, Zhen Chen, et al., Two-photon excited fluorescence from ground-state charge-transfer cocrystals of acridine and 1,2,4,5-tetracyano-benzene, Dyes Pigments, 198, 109965 (2022)

8400 Xiu-Fang Zheng, Da-Gang Zhou, Mechanisms of asymmetric sulfa-Michael additions between phenylacetylene and thiolacetic acid: A DFT investigation, Comput. Theor. Chem., 1207, 113523 (2022)

8401 Shuchang Luo, Yangyang Su, Yingli Wang, Xiaoyuan Sun, Theoretical studies on dicopper(II) complexes of phenoxido-bridged ligands: Magneto-structural correlations, Comput. Theor. Chem., 1207, 113524 (2022)

8402 Jiawei Wen, Pengge Ning, Zhi Sun, et al., Quantitative tuning of ionic metal species for ultra-selective metal solvent extraction toward high-purity vanadium products, J. Hazard. Mater. (2021)

8403 Qibo Wang, Tianhua Wang, Kai Xu, et al., Preparation, structure analysis and performance characterization of a novel organic second-order nonlinear optical crystal DOBT, J. Mol. Struct. (2021)

8404 Tian Lu, Qinxue Chen, Independent gradient model based on Hirshfeld partition (IGMH): A new method for visual study of interactions in chemical systems, ChemRxiv (2021)

8405 Shiliang Chen, Zhijing Wu, Qiujin Fan, Jiachi Huang, Graphene-oxide-bacterial-cellulose nanohybrid gives a “substrate-driven enhancement” effect to catalytic activity of phthalocyanine, Cellulose (2021)

8406 Jihua Wang, Wenyue Dong, Zhenjun Si, et al., Synthesis and enhanced nonlinear optical performance of phthalocyanine indium polymers with electron-donating group porphyrin by efficient energy transfer, Dyes Pigments, 198, 109985 (2022)

8407 Changjiao Shang, Yunjian Cao, Chaofan Sun, Yuanzuo Li, Unveiling the influence of atomic electronegativity on the double ESIPT processes of uralenol: A theoretical study, Spectrochim. Acta A (2021)

8408 Tian-Ci Wang, Ling Zhu, Shiwei Luo, et al., Palladium-Catalyzed Enantioselective C(sp3)–H/C(sp3)–H Umpolung Coupling of N-Allylimine and α-Aryl Ketones, J. Am. Chem. Soc. (2021)

8409 Shideng Yuan, Heng Zhang, Xueyu Wang, et al., Molecular insights into the uptake of SiO2 nanoparticles on phospholipid membrane: Effect of surface properties and particle size, Colloid Surface B, 210, 112250 (2022)

8410 Naila Naeem, Rao Aqil Shehzad, Muhammad Ans, et al., Dopant Free Triphenylamine (TPA) Based Hole Transport Materials with Excellent Photovoltaic properties for High-Performance Perovskite Solar Cells, Energy Technol.-Ger. (2021)

8411 Qianzhen Shao, Yaoyukun Jiang, Zhongyue J. Yang, EnzyHTP: A High-Throughput Computational Platform for Enzyme Modeling, ChemRxiv (2021)

8412 Wan-Wan Yao, Yin Qian, Xuan-Rong Chen, Xiao-Ming Ren, A blockwall-type layered bis(dithiolato)nickelate radical salt exhibiting high-κ and two-dimensional antiferromagnetic coupling feature, Chin. J. Chem. (2021)

8413 Xue Lia, Yin Zhanga, Hongping Li, et al., Synthesis of asymmetric [bis(imidazolyl)-BH2]+-cation-based ionic liquids as potential rocket fuels, RSC Adv., 11, 38040 (2021)

8414 Francesco Rodella, Rishabh Saxena, Sergey Bagnich, et al., Low efficiency roll-off blue TADF OLEDs employing a novel acridine–pyrimidine based high triplet energy host, J. Mater. Chem. C (2021)

8415 Julian P. Schroers, Max N. Kliemann, John M. A. Kollath, Michael E. Tauchert, How Cationic Metalloligands Affect the Coordination of Lewis Basic Ligands in RhI Complexes, Organometallics (2021)

8416 Xiaofang Zeng, Xinrui Miao, Yi Wang, et al., Solvent Co-adsorption Changing the Type of Halogen-Based Bonds Associated with the Position of Bromine Substituents Revealed by Scanning Tunneling Microscopy, J. Phys. Chem. C (2021)

8417 Ryan J. MacDonell, Serguei Patchkovskii, Michael S. Schuurman, A comparison of partial atomic charges for electronically excited states, Arxiv (2021)

8418 Jingyang Zhang, Yumiao Ma, Ke Qiu, et al., Elucidating the Selectivity of Dyotropic Rearrangements of β-Lactones: A Computational Survey, Org. Chem. Front. (2021)

8419 Anthuan Ferino-Pérez, Fritz-Line Vélayoudom, Lyonel Belia, et al., In silico development of new PET radiopharmaceuticals from mTOR inhibitors, J. Mol. Graph. Model., 111, 108057 (2022) (Multiwfn was not properly cited!)

8420 Zhaofeng Yang, Zhenzhu Cao, Rehana Bano, et al., A systematic investigation of structural growth patterns and electronic properties of [LuGen]+/0 and [Gen+1]+/0 (n = 1–17) nanoalloy clusters, Mater. Today Commun., 30, 103018 (2022)

8421 Ruiyuan Liu, Shuyan Yang, Yuqiang Ding, Dasha Xia, Study on Thermodynamic property of Pyrrolylaldiminate Dialkyl-aluminum (Methyl- and Ethyl- substituted) Complexes, J. Organomet. Chem. (2021)

8422 Jinzhi Cui, Shaokang Cai, Shurong Zhang, et al., Degradation of a non-oxidizing biocide in circulating cooling water using UV/persulfate: Kinetics, pathways, and cytotoxicity, Chemosphere (2021) (Multiwfn was not properly cited!)

8423 Tianyun Jin, Pinglin Li, Cili Wang, et al., Jellynolide A, pokepola esters, and sponalisolides from the aquaculture sponge Spongia officinalis L, Phytochem., 194, 113006 (2022)

8424 Yi Kong, Zhe Cui, Shaoguang Wang, et al., 基于煤气化废水处理流程萃取剂选择的量子力学计算, J. Qingdao Univ. Sci. Technol. (Nat. Sci. Ed.), 42, 39 (2021)

8425 Zhangrong Lou, Jinfeng Zhao, Debin Ji, Theoretical insights into the excited state processes of a novel fluorescent probe for thiophenol with large stokes shift, J. Photochem. Photobiol. A (2021)

8426 Fei Deng, Dongsheng Sun, Shixu Yang, et al., Comparison of Rhodamine 6G, Rhodamine B and Rhodamine 101 Spirolactam Based Fluorescent Probes: A Case of pH Detection, Spectrochim. Acta A (2021)

8427 Yujing Zhang, Xiaoqin Nie, Faqin Dong, et al., Polyamine-modified polyacrylonitrile fibers for efficient removal of U(VI) from real fluorine-contained low-level radioactive wastewater, J. Water Proc. Eng., 45, 102452 (2022) (Multiwfn was not properly cited!)

8428 Yuan Tao, Bowen Yan, Nana Zhang, et al., Do non-thermal effects exist in microwave heating of glucose aqueous solutions? Evidence from molecular dynamics simulations, Food Chem. (2021)

8429 Orestis George Ziogos, Adam Kubas, Zdenek Futera, et al., HAB79: A New Molecular Dataset for Benchmarking DFT and DFTB Electronic Couplings Against High-Level Ab-initio Calculations, J. Chem. Phys. (2021)

8430 Raghubeer S. Bangari, Anshul Yadav, Prachi Awasthi, Niraj Sinha, Experimental and Theoretical Analysis of Simultaneous Removal of Methylene Blue and Tetracycline using Boron Nitride Nanosheets as Adsorbents, Colloid. Surface A (2021)

8431 Dan Fan, Li Chen, Changwei Wang, et al., Inter-anion chalcogen bonds: Are they anti-electrostatic in nature? J. Chem. Phys. (2021)

8432 Zidan Zhang, Dachey Lin, Venkat Ganesan, Mechanisms of ion transport in lithium salt-doped polymeric ionic liquid electrolytes at higher salt concentrations, J. Poly. Sci. (2021)

8433 Liang Xie, Wei Zhou, Zhibin Qu, et al., Understanding the activity origin of oxygen-doped carbon materials in catalyzing the two-electron oxygen reduction reaction towards hydrogen peroxide generation, J. Coll. Interf. Sci. (2021)

8434 Chenghong Qiang, Nan Li, Shixiang Zuo, et al., Microwave-assisted synthesis of RuTe2/black TiO2 photocatalyst for enhanced diclofenac degradation: Performance, mechanistic investigation and intermediates analysis, Sep. Purif. Technol. (2021)

8435 Ze-jun Liu, Jin-quan Wan, Zhi-cheng Yan, et al., Efficient removal of ciprofloxacin by heterogeneous electro-Fenton using natural air–cathode, Chem. Eng. J. (2021)

8436 Yan Wang, Lun Cai, Shichao Du, et al., Solid-liquid equilibrium of ropivacaine in fourteen organic solvents: An experimental and molecular simulation study, J. Mol. Liq. (2021)

8437 Xuan Meng, Liying Song, Haiyun Han, et al., A novel mechanism of intramolecular proton transfer in the excited state of 3-hydroxy-4H-benzochromone derivatives: A new explanation at the theoretical level, J. Photochem. Photobiol. A, 425, 113690 (2022)

8438 Joselitode Oliveira Neto, Márcia Machado Marinho, João Alisonde Moraes Silveira, et al., Synthesis and potential vasorelaxant effect of a novel ruthenium-based nitro complex, J. Inorg. Biochem. (2021)

8439 Mwadham M.Kabanda, Indra Bahadur, A DFT and MP2 mechanistic and kinetic study on hypohalogenation reaction of cysteine and N-acetylcysteine in aqueous solution, J. Mol. Liq. (2021)

8440 Ning Wang, Lin He, Xiaomin Sun, et al., The transformation of Benzophenone-3 in natural waters and AOPs: the roles of reactive oxygen species and potential environmental risks of products, J. Hazard. Mater. (2021)

8441 Hongyi Pan, Siming Nie, Zelin Wang, et al., Ultrasound-assisted extraction of phytochemicals from Cili leaves with a novel CO2-responsive surfactant-aqueous and extraction mechanism, Ind. Crop. Prod., 175, 114241 (2022) (Multiwfn was not properly cited!)

8442 Xiao Zhu, Liqiang Zhang, Tao Wang, et al., An updated study on NO catalytic oxidation over activated carbon: The effect of pore structure and a dual-site mechanism, Fuel (2021)

8443 A. Dhandapani, S. Veeramanikandan, Raju Suresh Kumar, et al., Synthesis, in vitro and in silico antitumor evaluation of 3-(2,6-dichlorophenyl)-1,5-diphenylpentane-1,5‑dione: Structure, spectroscopic, RDG, Hirshfeld and DFT based analyses, J. Mol. Struct. (2021)

8444 Qiang Guo, Jincheng Zhang, Xiaoyu Li, et al., Photophysical and electrochemical properties of alternating copolymers consisting of 3,4-ethylenedioxythiophene and 4,4′-diphenylamine/3,6-carbazole, Polym.-Plast. Tech. Mat. (2021)

8445 Mouna Harzallah, Mouna Medimagh, Noureddine Issaoui, et al., Synthesis, X-ray crystal structure, Hirshfeld surface analysis, DFT, AIM, ELF, RDG and molecular docking studies of bis[4-(dimethylamino)pyridinium]di-µ-chlorido-bis[dichloridomercurate(II)], J. Coord. Chem. (2021)

8446 Qiao Chen, Xinyu Chen, Yanning Han, et al., Multistimuli-Responsive Fluorescent Switches Based on Reversible Decomposition and Regeneration of charge-transfer Complexes, Cryst. Growth Des. (2021)

8447 Ruyi Zhao, Guodong Liu, Guohua Wei, et al., Analysis of SO2 Physisorption by Edge-Functionalized Nanoporous Carbons Using Grand Canonical Monte Carlo Methods and Density Functional Theory: Implications for SO2 Removal, ACS Omega (2021)

8448 Shuangfei Zhu, Wei Yang, Qiang Gan, Changgen Feng, Comparative Quantum Chemistry Study on the Unimolecular Decomposition Channels of Pyrazole and Imidazole Energetic Materials, J. Phys. Chem. A (2021)

8449 Hongqing Zhu, Yilong Zhang, Lintao Hu, et al., Dynamic Simulation Based on a Simplified Model of 1/3 Coking Coal Molecule and Its Formation Characteristics of Hydration Films, ACS Omega (2021)

8450 Dong-En Wu, Qin-Yuan Yin, Qing-Hui Guo, Position of Biphenyl Group Turning The Structure and Photophysical Property of D-π-π-A Prototype Fluorescent Material, Research Square (2021)

8451 Jiaojiao Hao, Yang Yang, Theoretical Investigation of the Excited-State Dynamics Mechanism of the Asymmetric Two-Way Proton Transfer Molecule BTHMB, J. Phys. Chem. A (2021)

8452 Luis Gutiérrez-Arzaluz, Issatay Nadinov, George Healing, et al., Ultrafast Aggregation-Induced Tunable Emission Enhancement in a Benzothiadiazole-Based Fluorescent Metal–Organic Framework Linker, J. Phys. Chem. B (2021) (Multiwfn was not properly cited!)

8453 Steve Scheiner, On the Ability of Nitrogen to Serve as an Electron Acceptor in a Pnicogen Bond, J. Phys. Chem. A (2021)

8454 Bowei Wu, Arsh S. Hazrah, Nathan A. Seifert, et al., Higher-Energy Hexafluoroisopropanol···Water Isomer and Its Large Amplitude Motions: Rotational Spectra and DFT Calculations, J. Phys. Chem. A (2021)

8455 Sushil Kumar Pandey, Tahira Firdoos, Pretam Kumar, et al., An insight into triel bonds in O,O'-diarylphosphorodithioates of thallium(I): Experimental and theoretical investigations, New J. Chem. (2021)

8456 Bo Jin, Rui Sun, Bin Huo, et al., M©B7O7+ (M = Ni, Pd, Pt): Aromatic molecular stars with a planar heptacoordinate transition metal, Chem. Commun. (2021)

8457 Krishna Gopal Chattaraj, Sandip Paul, Appraising the Potency of Small Molecule Inhibitors and Their Graphene Surface-Mediated Organizational Attributes on Uric Acid-Melamine Clusters, Phys. Chem. Chem. Phys. (2021)

8458 Tingting Xu, Yi Han, Zhongjin Shen, et al., Antiaromatic Dicyclopenta[b,g]/[a,f]naphthalene Isomers Showing an Open-Shell Singlet Ground State with Tunable Diradical Character, J. Am. Chem. Soc. (2021)

8459 Jingjing Guo, Jun Dai, Xiaoluo Peng, et al., 9,10-Phenanthrenequinone: A Promising Kernel to Develop Multifunctional Antitumor Systems for Efficient Type I Photodynamic and Photothermal Synergistic Therapy, ACS Nano (2019)

8460 Siyuan Zhou, Wangzi Li, Qi Zhao, et al., Detoxification of the Toxic Sulfur Mustard Simulant by a Supramolecular Antidote in Vitro and in Vivo, ACS Appl. Mater. Interfaces (2021)

8461 Ephrath Solel, Marcel Ruth, Peter R. Schreiner, London Dispersion Helps Refine Steric A-Values: Dispersion Energy Donor Scales, J. Am. Chem. Soc. (2021)

8462 Shuai Qian, Xiaoyang Liu, C. Heath Turner, Jason E. Bara, Glycerol-derived Solvents Containing Two or Three Distinct Functional Groups Enabled by Trifluoroethyl Glycidyl Ether, AIChE J. (2021)

8463 Yi-Cong Lou, Pu Jing, DFT study of the stabilization effect on anthocyanins via secondary interactions, Food Chem.: Mol. Sci., 3, 100057 (2021)

8464 Faheem Abbas, Usman Ali, Hafiz Muhammad Rizwan Ahmad, et al., Body centered non-fullerene acceptors substitution on triangular shaped Sub-phthalocyanines (SubPcs) based A-D-A organic solar cells: A step toward new strategies for better performances, Opt. Quantum Elect., 54, 21 (2022) (Multiwfn was not properly cited!)

8465 Hang Yang, YanFei Hu, YuQuan Yuan, et al., Structural and electronic configuration of medium-sized strontium doped magnesium SrmMgn clusters and their anions, New J. Chem. (2021)

8466 Zirui Wang, Weiyin Yan, Guoxiang Zhao, et al., Novel Third-Order Nonlinear Optical Materials with Craig-Möbius Aromaticity, J. Phys. Chem. Lett., 12, 11784 (2021)

8467 Min Tan, Tao Li, Henan Cui, et al., Investigation on the Ionic Composition and Spectroscopic Properties of Molten NaF–AlF3–Al2O3 Salts at 1300 K, Metall. Mater. Trans. B (2021)

8468 Yang Pan, Yanan Guo, Jiangying Liu, et al., PDMS with Tunable Side Group Mobility and its Highly Permeable Membrane for Removal of Aromatic Compounds, Angew. Chem. (2021)

8469 Guoxuan Li, Chengmin Gui, Ruisong Zhu, Zhigang Lei, Deep eutectic solvents for efficient capture of cyclohexane in VOCs: Thermodynamic and molecular mechanism, AIChE J. (2021)

8470 Peng Gao, Zonghang Liu, Fuchun Zhang, Computational Evaluation of Li-doped g-C2N Monolayer as Advanced Hydrogen Storage Media, Int. J. Hyd. Energy (2021)

8471 Xiaoling Cui, Jingjing Zhang, Jie Wang, et al., Antioxidation Mechanism of Highly Concentrated Electrolytes at High Voltage, ACS Appl. Mater. Interfaces (2021) (Multiwfn was not properly cited!)

8472 Steve Scheiner, Maximal occupation by bases of π-hole bands surrounding linear molecules, J. Comput. Chem. (2021)

8473 Ning Xie, Hanbo Yu, Jiaxuan Wang, et al., Phase- and Halogen-Dependent Room-Temperature Phosphorescence Properties of Biphenylnitrile Derivatives, J. Phys. Chem. C (2021)

8474 Xun Han, Min Liu, Zhong Huang, et al., Theoretical Calculation of Cocrystal Components for Explosives: A Similarity Function of Energetic Supramolecules, Cryst. Growth Des. (2021)

8475 Qiu-Feng Wang, Hong-Chuan Fan, Qian Zhou, et al., Reversible Photochromic Coordination Polymer by Phototriggered Subtle Molecular Conformation Variations, Inorg. Chem. (2021)

8476 Xiaoye Wang, Yulong You, Xiangxin Han, Xiumin Jiang, Product distribution and coke formation during catalytic pyrolysis of oil shale with zeolites, J. Therm. Anal. Calorim. (2021)

8477 Pulkit Kumar, Deepak K. Pandey, Ajit Kumar Parwani, Dheeraj K. Singh, A comprehensive multidisciplinary investigation on CO2 capture from diesel engine, Environ. Sci. Pollut. Res. (2021)

8478 Mariusz J. Bosiak, Alicja A. Zielińska, Piotr Trzaska, et al., Buchwald–Hartwig Amination of Aryl Halides with Heterocyclic Amines in the Synthesis of Highly Fluorescent Benzodifuran-Based Star-Shaped Organic Semiconductors, J. Org. Chem. (2021)

8479 Biswajit Sahariah, Bani Kanta Sarma, Deciphering the Backbone Noncovalent Interactions that Stabilize Polyproline II Conformation and Reduce cis Proline Abundance in Polyproline Tracts, J. Phys. Chem. B (2021)

8480 Jing Yu, Xidong Lin, Jiapeng Liu, et al., In Situ Fabricated Quasi-Solid Polymer Electrolyte for High-Energy-Density Lithium Metal Battery Capable of Subzero Operation, Adv. Energy Mater. (2021)

8481 Yihong Liang, Wanbao Wu, Jinwei Cao, et al., Stable Long Cycling of Small Molecular Organic Acid Electrode Materials Enabled by Nonflammable Eutectic Electrolyte, Small (2021)


8483 Chengmin Gui, Zhiwei Li, Zhigang Lei, Yichun Dong, Combinatorial screening of ionic liquid extractant for removal of methanol from methylal, Chem. Eng. Sci., 249, 117317 (2022) (Multiwfn was used but even not mentioned in the paper!)

8484 Han Hua, Jiayi Li, Shenggan Luo, et al., Design of 2,5-Furandicarboxylic Based Polyesters Degraded in Different Environmental Conditions: Comprehensive Experimental and Theoretical Study, J. Hazard. Mater. (2021) (Multiwfn was used but even not mentioned in the paper!)

8485 Qi Xue, Fuqiang Bi, Junlin Zhang, et al., Synthesis and characterization of two 1,2,4-oxadiazole-furazan-based nitrate ester compounds as potential energetic plasticizers, FirePhysChem (2021) (Multiwfn was not properly cited!)

8486 Nandalal Mahapatra, Swaroop Chandra, N. Ramanathan, K. Sundararajan, Experimental proof for σ and π-hole driven dual pnicogen bonding in phosphoryl chloride-nitromethane heterodimers: A combined matrix isolation infrared and ab initio computational studies, J. Mol. Struct., 1251, 132045 (2022)

8487 Naichuan Yu, Jingyu Wei, Zhensheng Gu, et al., Electrocatalysis degradation of coal tar wastewater using a novel hydrophobic benzalacetone modified lead dioxide electrode, Chemosphere, 289, 133014 (2022)

8488 Yunfan Yang, Jianjie Xu, Yonggang Liu, et al., Energy-based fragmentation contribution approach for calculating the fluorescence spectrum of biomacromolecules, Chem. Phys., 554, 111425 (2022)

8489 Mahmoud A.A. Ibrahim, Yasmeen A.M. Mohamed, Heba S.M. Abd Elhafez, et al., R•-hole interactions of group IV-VII radical-containing molecules: A comparative study, J. Mol. Graph. Model., 111, 108097 (2022)

8490 M. Thirunavukkarasu, G. Balaji, S. Muthu, et al., Theoretical conformations studies on 2-Acetyl-gamma-butyrolactone structure and stability in aqueous phase and the solvation effects on electronic properties by quantum computational methods, Comput. Theor. Chem., 1208, 113534 (2022) (Multiwfn was not properly cited!)

8491 J. D. Deephlin Tarika, C.L.Shiny, X. D. Divya Dexlin, et al., Probing into the Outcome of Charge Transfer Interactions and Hyperconjugative Effect on the Antibacterial Molecule 4-Dimethylaminopyridine using Spectroscopic Elucidations and DFT Calculations, J. Mol. Struct. (2021)

8492 P. Akhileshwari, K. Sharanya, Hamid Sallam Hamdi, et al., Crystal structure elucidation and DFT studies of imidazopyridine-pyrazoline derivative, J. Mol. Struct. (2021)

8493 Sehrish Sarfaraz, Muhammad Yar, Khurshid Ayub, Covalent triazine framework (CTF-0) surface as a smart sensing material for the detection of CWAs and industrial pollutants, Mater. Sci. Semicond. Proc., 139, 106334 (2022) (Multiwfn was not properly cited!)

8494 Gang Yang, Chengping Zhang, Hengdao Quan, Investigation on the dehydrofluorination of 2H, 3H-decafluoropentane, J. Fluorine. Chem. (2021)

8495 Guangjian Zeng, Lu Qiu, Xinyu Li, Tao Wen, Facile fabrication of end-functional PLLA with AIEgens via Ugi reaction, Polymer, 239, 124432 (2022)

8496 Xingyi Liu, Jiafu Xing, Mengya Sun, Zihao Su, Phase behavior and extraction mechanism of methanol-n-hexane separation using choline-based deep eutectic solvent, J. Mol. Liq., 345, 118204 (2022)

8497 Yanan Zheng, Jinnan Huo, Shu Xiao, et al., Synthesis, photoluminescence and electroluminescence properties of a new blue emitter containing carbazole, acridine and diphenyl sulfone units, Org. Elect. (2021) (Multiwfn was not properly cited!)

8498 Xiaoyang Lei, Xiaomei Cao, Jingbo Wang, Xiangyuan Li, A comparative study on the autoignition characteristics of cyclopropane and propane at high temperatures, Combust. Flame, 237, 111881 (2022)

8499 Bao Wang, Tiantong Zhang, Yawen Liu, et al., Phosphine-oxide organic ligand improved Cu-based catalyst for acetylene hydrochlorination, Appl. Catal. A, 630, 118461 (2022)

8500 Alexey N. Rodionov, Alexander A. Korlyukov, Alexander A. Simenel, Synthesis, structure of 5,7-dimethyl-3-ferrocenyl-2,3-dihydro-1H-pyrazolo- [1,2-a]-pyrazol-4-ium tetrafluoroborate. DFTB calculations of interaction with DNA, J. Mol. Struct. (2021)

8501 Muhan Wang, Kaixuan Zhang, Xiang Ji, et al., Molecular insight into the fluidity of cement pastes: Nano-boundary lubrication of cementitious materials, Constr. Build Mater., 316, 125800 (2022)

8502 Mikael Souza, Kevin Castro, Francisco W.Q. Almeida-Neto, et al., Structural and spectroscopic analysis, ADMET study, and anxiolytic-like effect in adult zebrafish (Danio rerio) of 4′-[(1E,2E)-1-(2-(2′,4′-dinitrophenyl)hydrazone-3-(4-methoxyphenyl)allyl)aniline, J. Mol. Struct., 1251, 132064 (2022)

8503 Mahira Rafiq, Maham Salim, Safia Noreen, et al., End-capped modification of dithienosilole based small donor molecules for high performance organic solar cells using DFT approach, J. Mol. Liq., 345, 118138 (2022)

8504 M. Rani, S. Jayanthi, S. Kabilan, R. Ramachandran, Synthesis, Spectral, Crystal structure, Hirshfeld surface, Computational analysis, and Antimicrobial studies of Ethyl-(E)-4-(2-(2-arylidenehydrazinyl)-2-oxoethyl)piperazine-1-carboxylates, J. Mol. Struct. (2021)

8505 Yanliang Zhao, Honglei Wang, Naiwei Wu, et al., The mechanism of sugar produced from simple glycolaldehyde derivative at ambient conditions, Int. J. Quantum Chem. (2021)

8506 Wen-Shuai Dai, Bin Yang, Shuai-Ting Yan, et al., Structural and Electronic Properties of LaSin–/0 (n = 2–6) Clusters: Anion Photoelectron Spectroscopy and Density Functional Calculations, J. Phys. Chem. A (2021)

8507 Lian Zeng, Junyan Li, Chen Qiao, et al., Combination multi-nitrogen with high heat of formation: theoretical studies on the performance of bridged 1,2,4,5-tetrazine derivatives, J. Mol. Model., 28, 3 (2022)

8508 Ruofei Cheng, Jie Zhang, Huifang Zhang, et al., Ir-catalyzed enantioselective B−H alkenylation for asymmetric synthesis of chiral-at-cage o‑carboranes, Nat. Commun., 12, 7146 (2021)

8509 Vincent de Paul Zoua, Aymard Didier Tamafo Fouegue, Désiré Bikélé Mama, et al., Ability of B12N12 fullerene like nano-cage for sensing and improving the antioxidant activity of juglone and its derivative: Density functional theory investigation, Int. J. Quantum Chem. (2021)

8510 Arpita Poddar, Pratim Kumar Chattaraj, Li4EPc: A metallo-organic electride comprising metal-nitrogen bonds, Int. J. Quantum Chem. (2021)

8511 Martin Robert Bryce, Chensen Li, Alastair K. Harrison, et al., Asymmetrical-Dendronized TADF Emitters for Efficient Non-doped Solution-Processed OLEDs by Eliminating Degenerate Excited States and Creating Solely Thermal Equilibrium Routes, Angew. Chem. (2021)

8512 Mohammad Khavani, Aliyeh Mehranfar, Mohammad Izadyar, A theoretical approach on the ability of functionalized gold nanoparticles for detection of Cd2+, Sci. Rep, 11, 23422 (2021)

8513 Bai-Li Zhu, Yun-Peng Jin, Jian Jiang, et al., Two new photochromic supramolecular compositions based on viologen: photocontrolled fluorescence, aniline detection and inkless erasable printing performance, New J. Chem. (2021)

8514 Wenlian Wang, Xueyi Zeng, Huilin Hu, et al., 1,2,3,4-Tetrakis(2-cyanoethoxy)butane (TCEB)-Assisted Construction of Self-Repair Electrode Interface Films to Improve the Performance of 4.5 V Pouch LiCoO2/Artificial Graphite Full Cells Operating at 45 °C, ACS Appl. Mater. Interfaces (2021)

8515 Vaneet Saini, Aditya Sharma, Dhruv Nivatia, et al., Machine Learning Approach for Predicting Nucleophilicity of Organic Molecules, Phys. Chem. Chem. Phys. (2021)

8516 SZakary T. Ekstrom, Arnold L. Rheingold, John D. Protasiewicz, Synthesis and structural characterization of two rotationally flexible bis(benzoxaphosphole), Phosphorus Sulfur (2021)

8517 Chengjie Li, Timing Fang, Guohui Zhou, et al., Mechanism and Conformation Changes for the Whole Regeneration Process of Cellulose in Pyridinium-Based Ionic Liquids, Cellulose (2021)

8518 Zekun Chen, Fernanda C. Bononi, Charles A. Sievers, UV-Visible Absorption Spectra of Solvated Molecules by Quantum Chemical Machine Learning, Arxiv (2021)

8519 Réka EszterMokrai, Investigation of heteroelement containing conjugated systems, PhD thesis of Budapest University of Technology and Economics (2021)

8520 Da Zhang, Rong Gu, Wenyao Guo, et al., Long-Life and High-Rate-Charging Lithium Metal Batteries Enabled by a Flexible Active Solid Electrolyte Interphase Layer, ACS Appl. Mater. Interfaces (2021)

8521 Liheng Chen, Si-Man Luo, Cong-Min Huo, et al., New insight into lignin aggregation guiding efficient synthesis and functionalization of a lignin nanosphere with excellent performance, Green Chem. (2021)

8522 Bo Wu, Baizhao Tan, Guizhen Tan, et al., Electroless deposition of Ni–P/Au coating on Cu substrate with improved corrosion resistance from Au(III)–DMH based cyanide-free plating bath using hypophosphite as a reducing agent, RSC Adv., 11, 39153 (2021)

8523 Ying Lin, Jiefang Sun, Xinyue Xiang, et al., Surfactants directly participate in the molecular recognition for visual and sensitive detection of fentanyl, Sens. Actuat. B, 354, 131215 (2022)

8524 Le-Shi Chen, Jiao-Jiao Chen, Tong-Mei Ma, et al., CO self-promoted oxidation by gas-phase cluster anions IrVO4−, Chem. Phys. Lett., 787, 139276 (2022)

8525 Ronald Columbié-Leyva, Ulises Miranda, Alberto López-Vivas, Ilya G.Kaplan, Theoretical studies of high-Tc Fe-superconductors based on BaFe2As2 in presence of dopants Rh and Pd, Mater. Today Proceed. (2021)

8526 Youru Yao, Xin Hu, Yong Zhang, et al., Visible light promoted the removal of tetrabromobisphenol A from water by humic acid-FeS colloid, Chemosphere, 289, 133192 (2022) (Multiwfn was not properly cited!)

8527 Miao Sun, Gaojie Yan, Haifeng Ji, et al., Rational design of zwitterionic porous organic framework loading Co (II) ions to host sulfur and synergistically boost polysulfides redox kinetics for lithium sulfur batteries, Mater. Adv. (2021)

8528 Carlos V.Santos-Jr, Miguel A. F. de Souza, Elfi Kraka, Renaldo T.Moura Jr, Analysis of spectator chemical bonds in SN2@C and @Si reactions mechanisms in the gas phase, Chem. Phys. Lett. (2021)

8529 Xiaochun Wang, Cuiping Ma, A near-infrared fluorescent chemosensor with a remarkably large Stokes shift for the ultrasensitive detection of tyrosinase activity and bioimaging in living cells and mouse xenograft model, Sens. Actuat. B, 354, 131211 (2022)


8531 Croix J. Laconsay, Tyler C. Rho, Dean J. Tantillo, The Role of Through-Bond Stereoelectronic Effects in the Reactivity of 3-Azabicyclo[3.3.1]nonanes, ChemRxiv (2021)

8532 Guocai Tian, Huanhuan Du, Qingxiang Yuan, et al., The Effects of Benzene on the Structure and Properties of Triethylamine Hydrochloride/Chloroaluminate, Crystals, 11, 1532 (2021)

8533 Ming-Yu Zhang, An-An Liu, Haohao Fu, et al., Regulation of Silver Precursor Reactivity via Tertiary Phosphine to Synthesize Near-Infrared Ag2Te with Photoluminescence Quantum Yield of up to 14.7%, Chem. Mater. (2021)

8534 Nivedita Acharjee, Haydar A Mohammad-Salim, Mrinmoy Chakraborty, Unveiling the Synthesis of Spirocyclic, Tricyclic and Bicyclic Triazolooxazines From Intramolecular [3+2] Azide-alkyne Cycloadditions With a Molecular Electron Density Theory Perspective, ResearchSquare (2021)

8535 Yongjun Song, Mingxing Tian, Renyou Yu, Lei He, Through-Space Charge-Transfer Emitters Developed by Fixing the Acceptor for High-Efficiency Thermally Activated Delayed Fluorescence, ACS Appl. Mater. Interfaces (2021)

8536 Lázaro A. M. Castanedo, Chérif F. Matta, Kai E. O. Ylijoki, The reaction path of cyclooctatetraene dimerization revisited, Int. J. Quantum Chem. (2021)

8537 Rodolfo D. Porasso, Matias I. Sancho, Mercedes Parajo, et al., Pseudorotaxane formation affected by stereo-electronic effects. A theoretical and experimental study, Phys. Chem. Chem. Phys. (2021)

8538 Daniela Lalli, Fabio Carniato, Lorenzo Tei, et al., Surprising Complexity of the [Gd(AAZTA)(H2O)2]− Chelate Revealed by NMR in the Frequency and Time Domains, Inorg. Chem. (2021)

8539 Ulviye Acar Çevik, Ismail Celik, Ayşen Işık, et al., Synthesis, molecular modeling, quantum mechanical calculations and ADME estimation studies of benzimidazole-oxadiazole derivatives as potent antifungal agents, J. Mol. Struct. (2021)

8540 Yanran Chen, Faqiong Zhao, Baizhao Zeng, Fabrication of surface molecularly imprinted electrochemical sensor for the sensitive quantification of chlortetracycline with ionic liquid and MWCNT improving performance, Talanta, 239, 123130 (2022) (Multiwfn was not properly cited!)

8541 Wen-yu Zheng, Xiao-mei Wu, Ming-xuan Li, et al., Synergistic strongly coupled super-deamidation of wheat gluten by glucose-organic acid natural deep eutectic solvent and the efficaciousness of structure and functionality, Food Hydrocolloid. (2021)

8542 Hualai Wang, Fubin Pei, Chun Liu, et al., Efficient detection for Nitrofurazone based on novel Ag2S QDs/g-C3N4 fluorescent probe, Spectrochim. Acta A (2021)

8543 Shijie Cao, Zhengjie Chen, Wenhui Ma, Hongmei Zhang, Vacuum-assisted and alkali roasting for desulfurization of petroleum coke, J. Clean. Prod., 332, 130052 (2022)

8544 Stefano Borocci, Felice Grandinetti, Nico Sanna, Noble-gas compounds: A general procedure of bonding analysis, J. Chem. Phys. (2021)

8545 Sidi Zhu, Muhammad Asim Khan, Tomohito Kameda, New insights into the capture performance and mechanism of hazardous metals Cr3+ and Cd2+ onto an effective layered double hydroxide based material, J. Hazard. Mater. (2021)

8546 Hitler Louis, Terkumbur E. Gber, Fredrick C. Asogwa, et al., Understanding the lithiation mechanisms of pyrenetetrone-based carbonyl compound as cathode material for lithium-ion battery: Insight from first principle density functional theory, Mater. Chem. Phys. (2021)

8547 Natarajan Arumugam, Abdulrahman I. Almansour, Raju Suresh Kumar, et al., Stereoselective synthesis, structural determination, computational studies and antimicrobial activity of novel class of spiropyrroloquinoxaline engrafted ferrocenoindole hybrid heterocycle, J. Mol. Struct. (2021)

8548 Yuanyuan Shen, Zihao Su, Qing Zhao, et al., Molecular simulation and optimization of extractive distillation for separation of dimethyl carbonate and methanol, Process Saf. Environ., 158, 181 (2022)

8549 Hong-Xia Hou, Da-Gang Zhou, Rong Li, Mechanisms of bromination between thiophenes and NBS: A DFT investigation, Comput. Theor. Chem., 1208, 113545 (2022)

8550 Li Zhanga, Zi-Dan Qia, Ya-Ling Ye, et al., DFT study on the adsorption of 5-fluorouracil on B40, B39M, and M@B40 (M = Mg, Al, Si, Mn, Cu, Zn), RSC Adv., 11, 39508 (2021)

8551 Hui Li, Hongyan Mu, Chao Xin, et al., Turning ON/OFF the fluorescence of the ESIPT state by changing the hydrogen bond distance and orientation in quinoline–pyrazole derivatives, J. Mol. Struct. (2021)

8552 Jie Lv, Qianqian Li, Jinglan Wang, et al., Orange-red emissive Cu(I) complexes bearing Schiff base ligands: Synthesis, structures, and photophysical properties, J. Mol. Struct. (2021)

8553 Cheng Ma, Minjian Chen, Zhengping Ding, et al., Anchoring Interfacial Nickel Cations by Tunable Coordinative Structure for Highly Stabilized Nickel-Rich Layered Oxide Cathodes, Nano Energy, 93, 106803 (2022)

8554 Fan Wu, Kosuke Oki, Jiaying Xue, et al., Synthesis, Properties, and Packing Structures of Wing-Shaped N-Doped Nanographene in Various Oxidation States, Org. Lett. (2021)

8555 Zhiling Ding, Sujun Ji, Jinfeng Zhao, Daoyuan Zheng, Combination of theoretical calculation and experiment to study the excited state proton transfer behavior of trifluoroacetamidoanthraquinone with different substitution positions, J. Mol. Struct., 1252, 132084 (2022)

8556 Siyu Hou, Yan Guo, Tiezheng Miao, et al., A phenanthro[9,10-d]imidazole-based highly selective fluorescence and visual sensor for Cu2+ ion, Opt. Mater. (2021)

8557 Lingfeng Wang, Ying Qian, Two effective strategies to improve SOCT-ISC type photosensitizers: Triphenylamine BODIPY with A-D-A configuration and AIE effect and its application in A-549 cells and zebrafish, Dyes Pigments, 198, 110018 (2022)

8558 Jinyue Yang, Jingkang Wang, Xiunan Zhang, et al., Exploration of hydrogen-bonded organic framework (HOF) as highly efficient adsorbent for rhodamine B and methyl orange, Micropor. Mesopor. Mat., 330, 111624 (2022)

8559 Qiruonan Shen, Ting Zhu, Caie Wu, et al., Ultrasonic-assisted extraction of zeaxanthin from Lycium barbarum L. with composite solvent containing ionic liquid: Experimental and theoretical research, J. Mol. Liq., 347, 118265 (2022)

8560 Zhen Cheng, Wei Yang, Qing Ma, et al., Constructing Heat-Resistant and Insensitive Energetic Compounds with the Introduction of Cyano Group into Fused Pyrazolotriazine Skeleton, Cryst. Growth Des (2021) (Multiwfn was not properly cited!)

8561 Pengfei Wu, Long Zhou, Zhaojian Zhen, et al., Doped Organic Charge-Transfer Cocrystal with tunable Fluorescence of Wide Band Emission, J. Photochem. Photobiol. A (2021)

8562 Ruipeng Niu, Wenfa Zhou, Yanbing Han, et al., Modulation of naphthanthryl chalcone derivatives by push-pull electronic substituents: Ultrafast nonlinear absorption and transient dynamics, Opt. Mater., 123, 111898 (2022)

8563 T.N. Lohith, S. Shamanth, M.A. Sridhar, et al., Synthesis, molecular structure, Hirshfeld surface, energy framework and DFT studies of 1,3,4 oxadiazole derivative, J. Mol. Struct. (2021)

8564 Shaoxiong He, Mingjie Shen, Enya Wu, et al., Molecular structure on the detoxification of fluorinated liquid crystal monomers with reactive oxidation species in the photocatalytic process, Environ. Sci. Ecotechnol. (2021) (Multiwfn was not properly cited!)

8565 Feng Yang, Yuangang Xu, Pengcheng Wang, et al., Salt Formation, to Realize a Good Combination of High Energy and Low Sensitivity of Nitroform-Based Energetic Compounds, Cryst. Growth Des. (2021)

8566 Zhou Mi, Hong Yang, Huarong Li, et al., Effects of Molecular Weight and Orientation on the Membrane Permeation and Partitioning of Polycyclic Aromatic Hydrocarbons: A Computational Study, Phys. Chem. Chem. Phys. (2021)


8568 Cunjian Lin, Zishuang Wu, Jianbin Liu, et al, Extremely low efficiency roll-off in vacuum- and solution-processed deep-red/near-infrared OLEDs based on 1,8-naphthalimide TADF emitters, J. Lumin. (2021)

8569 Jidong Jia, Xingzhi Wu, Xueru Zhang, et al., Effect of intramolecular charge transfer on nonlinear optical properties of chalcone derivatives: a visual description of the charge transfer process, Phys. Chem. Chem. Phys. (2022)

8570 Jingyi Wang, Chengyu Liu, Liming Cao, et al., Theoretical investigation of mechanism and ligand effects on half-sandwich iridium complexes for direct reductive amination, Mol. Catal., 517, 112050 (2022)

8571 Chong Wang, Chen Guo, Screening of transition metal single atom catalysts supported on B36 cluster for nitrogen fixation, Int. J. Hyd. Energy (2021)

8572 Tingting Feng, Guozhu Yang, Shu Zhang, et al., Low-Temperature and High-Voltage Lithium-Ion Battery Enabled by Localized High-Concentration Carboxylate Electrolytes, Chem. Eng. J. (2021)

8573 Zhuo Chen, Jinrong Wang, Nengjie Cao, et al., Three-Dimensional Graphene-Based Foams with “Greater Electron Transferring Areas” Deriving High Gas Sensitivity, ACS Appl. Nano Mater. (2021)

8574 Dongxu Wang, Juan Chen, Xin Gao, et al., Maximizing the utilization of photo-generated electrons and holes of g-C3N4 photocatalyst for harmful algae inactivation, Chem. Eng. J. (2021)

8575 Gholamreza Jafari, Heidar Raissi, Hassan Hashemzadeh, Molecular insight into the interaction of fluorometholone and cholesterol molecules with β-cyclodextrin and sulfobutylether-β-cyclodextrin, Comput. Theor. Chem., 1208, 113554 (2022)

8576 Lv Li, Naitian Zhang, Jia-ao Wang, et al., Stable alkoxy chain enhanced anion exchange membrane and its fuel cell, J. Membrane Sci., 644, 120179 (2022)

8577 Júlia C.Diel, Kátiada Boit Martinello, Christian L.da Silveira, et al., New insights into glyphosate adsorption on modified carbon nanotubes via green synthesis: Statistical physical modeling and steric and energetic interpretations, Chem. Eng. J., 431, 134095 (2022) (Multiwfn was not properly cited!)

8578 Shengfei Jin, Xianwei Sui, Graham C. Haug, et al., N-Heterocyclic Carbene-Photocatalyzed Tricomponent Regioselective 1,2-Diacylation of Alkenes Illuminates the Mechanistic Details of the Electron Donor–Acceptor Complex-Mediated Radical Relay Processes, ACS Catal., 12, 285 (2022)

8579 Guowei Sun, Chen Fu, Mengmeng Dong, et al., The finite-difference time-domain (FDTD) guided preparation of Ag nanostructures on Ti substrate for sensitive SERS detection of small molecules, Spectrochim. Acta A (2021)

8580 Shibei Shao, Xuping Zhou, Leina Dou, et al., Hapten Synthesis and Monoclonal Antibody Preparation for Simultaneous Detection of Albendazole and Its Metabolites in Animal-Origin Food, Foods, 10, 3106 (2021)

8581 Denys Snigur, Maksym Fizer, Alexander Chebotarev, et al., Spectroscopic and computational studies of erythrosine food dye protonation in aqueous solution, Dyes Pigments, 198, 110028 (2022)

8582 Fengpei Yao, Shuguang Xu, Zhicheng Jiang, et al., The inhibition of p-hydroxyphenyl hydroxyl group in residual lignin on enzymatic hydrolysis of cellulose and its underlying mechanism, Biores. Technol. (2021)

8583 Anjali Maan, Vikas D. Ghule, Srinivas Dharavath, Computational assessment of nitrogen-enriched, stable and insensitive tris(1,2,4,5-tetrazin-3-yl)amine building block for energetic applications, Energ. Mater. Front. (2021)

8584 Valbonë Mehmeti, Jeton Halili, Avni Berisha, Which is better for Lindane pesticide adsorption, graphene or graphene oxide? An experimental and DFT study, J. Mol. Liq. (2021) (Multiwfn was not properly cited!)

8585 Wei Xu, Huan Liu, Fen Mei, et al., Supramolecule-Originated Emission: A Room-Temperature Phosphorescence 2D Ionic H-Bond Network from Nonemissive Aliphatic Derivatives, ACS Appl. Mater. Interfaces (2021)

8586 Xiao-Shuang Zhang, Shuang Li, Hong-Xue Cai, et al., A DFT study of carbon dioxide reduction catalyzed by group 3 metal complexes of silylamides, Chem. Phys. Lett. (2021)

8587 Shi-Qing Wang, Xinzhu Wang, Xiao-Yu Zhang, et al., Effect of the Defect Modulator and Ligand Length of Metal–Organic Frameworks on Carbon Dioxide Photoreduction, ACS Appl. Mater. Interfaces (2021)

8588 Halit Muğlu, Mustafa Akın, M. Serdar Çavuş, et al., Exploring of antioxidant and antibacterial properties of novel 1,3,4-thiadiazole derivatives: Facile synthesis, structural elucidation and DFT approach to antioxidant characteristics, Comput. Biol. Chem., 96, 107618 (2022)

8589 Louis-Charl Coetzee, Adedapo Adeyinka, Nomampondo Magwa, A Theoretical Evaluation of the Efficiencies of Metal-Free 1,3,4-Oxadiazole Dye-Sensitized Solar Cells: Insights From Electron-Hole Separation Distance Analysis, ResearchSquare (2021)

8590 Ysmailyn Siqueira, Marcelo Leite Lyra, Tárcius N. Ramos, et al., Unveiling the relationship between structural and polarization effects on the first hyperpolarizability of a merocyanine dye, J. Chem. Phys. (2021)

8591 Helin Xu, Xueqin Li, Yanyan Hao, et al., Polyethyleneimine modified heterostructure porous polymer microspheres for efficient adsorption of acteoside, J. Mol. Liq., 347, 118253 (2022) (Multiwfn was not properly cited!)

8592 Aiping Xing, Dai Zeng, Zhihong Chen, Synthesis, crystal structure and antioxidant activity of butylphenol Schiff bases: experimental and DFT study, J. Mol. Struct. (2021) (Multiwfn was not properly cited!)

8593 Changjiao Shang, Lingling Wang, Yunjian Cao, et al., Is it possible to switch ESIPT-channel of hydroxyanthraquinones with the strategy of modifying electronic groups? J. Mol. Liq. (2021)

8594 Xu Ji, Di Wu, Chang Li, et al., Enhanced Solubility, Dissolution, and Permeability of Abacavir by Salt and Cocrystal Formation, Cryst. Growth Des. (2021)

8595 Thamilarasan Vijayan, Jinheung Kim, Mohammad Azam, et al., Influence of co-ligand on the biological properties of Schiff base metal complexes: Synthesis, characterization, cytotoxicity, and antimicrobial studies, Appl. Organomet. Chem. (2021)

8596 Youven Benseghir, Albert Solé-Daura, Pierre Mialane, et al., Understanding the Photocatalytic Reduction of CO2 with Heterometallic Molybdenum(V) Phosphate Polyoxometalates in Aqueous Media, ACS Catal., 12, 453 (2022)

8597 Pradyumna Mazumdar, Diganta Choudhury, Study of the alkyl-π interaction between methane and few substituted pyrimidine systems using DFT, AIM and NBO calculations, Comput. Theor. Chem. (2021) (Multiwfn was not properly cited!)

8598 Muhammad Yasir Mehboob, Rania Zaier, Riaz Hussain, In Silico Modelling of Acceptor Materials by End-capped and π-linker modifications for High-Performance Organic Solar Cells: Estimated PCE > 18%, Comput. Theor. Chem. (2021)

8599 Hao Xing, Ying Yu, Junkai Liu, et al., A Discrete Platinum(II) Metallacycle Harvesting Triplet Excitons for Solution-Processed Deep-Red Organic Light-Emitting Diodes, Adv. Opt. Mater. (2021)

8600 Alvina Rasool, Saba Zahid, Muhammad Ans, et al., Synergistic engineering of end-capped acceptor and bridge on arylborane-arylamine macrocycles to boost the photovoltaic properties of organic solar cells, Opt. Mater., 123, 111907 (2022)

8601 Daru Seto Bagus Anugrah, Laura Virdy Darmalim, Permono Adi Putro, et al., Computational Evaluation of Intermolecular Interaction in Poly(Styrene-Maleic Acid)-Water Complexes Using Density Functional Theory, Indones. J. Chem., 21, 1537 (2021) (Multiwfn was not properly cited!)

8602 Aditya Tiwari, Gargi Tiwari, Rajendra Prasad, Dipendra Sharma, Electro-optical, electronic and conformational transitions of interstellar alkyl molecules at different temperatures: An ab-initio study, Curr. Res. Green Sust. Chem., 5, 100235 (2022)

8603 Svetlana A. Katkova, Alexander S. Mikherdov, Elina V. Sokolova, et al., Intermolecular (Isocyano group)•••PtII Interactions Involving Coordinated Isocyanides in Cyclometalated PtII Complexes, J. Mol. Struct. (2021)

8604 Isabela Dancini-Pontes, Rodrigo M. Pontes, Oxygen–platinum interaction in alcohol–platinum clusters: Substituent effect and implications to reactivity, Comput. Theor. Chem. (2021)

8605 Débora H. Almeidade Brito, Francisco W. Q. Almeida-Neto, Lyanna R. Ribeiro, et al., Synthesis, structural and spectroscopic analysis, and antiproliferative activity of chalcone derivate (E)-1-(4-aminophenyl)-3-(benzo[b]thiophen-2-yl)prop-2-en-1-one in Trypanosoma cruzi, J. Mol. Struct. (2021)

8606 Ruiqi Lyu, Zhiyu Huang, Hongbo Deng, et al., Anatomies for the thermal decomposition behavior and product rule of 5,5′-dinitro-2H,2H′-3,3′-bi-1,2,4-triazole, RSC Adv., 11, 40182 (2021)

8607 Chaoqun Tan, Heng Zhao, Xuan Wang, et al., Feasibility of micropollutants removal by solar-activated persulfate: Reactive oxygen species formation and influence on DBPs, Water Res., 210, 117981 (2022)


8609 Yue Ni, Fengyun Wang, Mingzhu Xia, et al., The “off-on” fluorescent probe based on salicylic acid for rapid and selective detection of 1-hydroxyethane-1,1-diphosphonic acid, J. Photochem. Photobiol. A (2021)

8610 S. Chithra, G. Mani, M. Kumar, et al., Molecular Docking, Structural Examination, Reactive Sites Identification (Homo–Lumo, Mep) of 6-Phenylpteridine 2, 4, 7-triamine: Potential Bacterial Inhibitor, Anal. Chem. Lett., 11 (2021)

8611 Buenaño Peñafiel Jonatan José, Estudio teórico de interacciones intermoleculares en compuestos (carbonil) pseudo-halogenados, XC(O)Z y X-SCN, X: F, Cl, CCl2F, CCl3 y Z: NCS, SCN, Dissertation of UNIVERSIDAD CENTRAL DEL ECUADOR (2021)

8612 A. Anuradha, Rinnu Sara Saji, Johanan Christian Prasana, et al., Spectroscopic (FT-IR, FT Raman and UV-Vis), Quantum Computational and Molecular Docking studies on Propylthiouracil, Anal. Chem. Lett., 11 (2021)

8613 Surjit Bhai, Bishwajit Ganguly, Exploiting the optical sensing of fluorophore-tagged DNA nucleobases on hexagonal BN and Al-doped BN sheets: a computational study, Phys. Chem. Chem. Phys. (2022) (Multiwfn was not properly cited!)

8614 Cao Fang, Shenhao Wang, Hangbo Xu, Qing Huang, Degradation of tetracycline by atmospheric-pressure non-thermal plasma: Enhanced performance, degradation mechanism, and toxicity evaluation, Sci. Total Environ. (2021)

8615 Bishwajit Boruah, Bulumoni Kalita, Accentuating the Competency of 3d TransitionMetal Doped Mg4 Clusters towards Molecular Hydrogen Adsorption: A DFT Study, Arxiv (2021)

8616 Haosheng Liang, Jordan Rio, Lionel Perrin, Pierre-Adrien Payard, Salt-Enhanced Oxidative Addition of Iodobenzeneto Pd: an Inter-play Between Cation, Anionand Pd-Pd Cooperative Effects, ChemRxiv (2021)

8617 Abir Sagaama, Noureddine Issaoui, Fehmi Bardak, et al., Non covalent interactions analysis and spectroscopic characterization combined with molecular docking study of N'-(4-Methoxybenzylidene)-5-phenyl-1H-pyrazole-3-carbohydrazide, Journal of King Saud University - Science (2021)

8618 Fang Lu, Wen-Xiao Guo, Yi-Quan Zhang, Largely Enhancing the Blocking Energy Barrier and Temperature of a Linear Cobalt(II) Complex through the Structural Distortion: A Theoretical Exploration, Inorg. Chem. (2021)

8619 Shabbir Muhammad, Shafiq urRehman, Fatima Sarwar, et al., Insighting the functionally modified C60 fullerenes as an efficient nonlinear optical materials: A quantum chemical study, Mater. Sci. Semicond. Proc., 141, 106421 (2022)

8620 Yang Li, Huanpeng Liu, Xiang Li, Hangyi Yu, Investigation of the effect of oxygen-containing groups on the hydrogen adsorption behavior of CSCNTs using density functional theory, Int. J. Hyd. Energy (2021)

8621 Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Renjith Thomas, Evidence of cluster formation of pyrrole with mixed silver metal clusters, Agx-My (x = 4,5, y = 2/1 and M = Au/Ni/Cu) using DFT/SERS analysis, Comput. Theor. Chem., 1208, 113569 (2022)

8622 A. V. Gavshina, N. K. Marynich, M. G. Khrenova, I. D. Solovyev, A. P. Savitsky, The role of cysteine residues in the allosteric modulation of the chromophore phototransformations of biphotochromic fluorescent protein SAASoti, Sci. Rep., 11, 24314 (2021)

8623 Yuanyuan Xu, Kai Zhang, Minghao Hu, et al., Triplet exciton dynamics of pure organics with halogen substitution boosted two photon absorption and room temperature phosphorescence: a theoretical perspective, Spectrochim. Acta A (2021)

8624 Nikolay A. Bogdanov, Giovanni Li Manni, Sandeep Sharma, et al., Enhancement of superexchange due to synergetic breathing and hopping in corner-sharing cuprates, Nat. Phys. (2021)

8625 Mengmeng Dou, Jin Wang, Zhaokun Ma, et al., Origins of selective differential oxidation of β-lactam antibiotics with different structure in an efficient visible-light driving mesoporous g-C3N4 activated persulfate synergistic mechanism, J. Hazard. Mater. (2021)

8626 Guangchi Sun, Baozhu Yang, Xiaojuan Chen, et al., Aqueous zinc batteries using N-containing organic cathodes with Zn2+ and H+ Co-uptake, Chem. Eng. J., 431, 134253 (2022)

8627 Yuanyuan Li, Danling Zhuang, Rulin Qiu, Jun Zhu, Aromaticity-promoted CS2 Activation by Heterocycle-Bridged P/N-FLPs: A Comparative DFT Study with CO2 Capture, Phys. Chem. Chem. Phys. (2021)

8628 Jia-Li Chen, Nikolas Kaltsoyannis, Hybrid functional/embedded cluster study of uranium and actinide (actinide = Np, Pu, Am or Cm) mixed dioxides bulk and {110} surfaces, J. Nucl. Mater. (2021)

8629 Jing-jing DENG, Ze-jun LUO, Chu WANG, Xi-feng ZHU, Extraction of phenols from bio-oil aqueous fraction by hydrophobic ionic liquids, J. Fuel Chem. Technol., 49, 1832 (2021)

8630 Simin Samavata, Reza Ghiasib, Bita Mohtat, Conductor-like Polarizable Continuum Model (CPCM) Solvation Analysis in a N-heterocyclic Carbene Complex of Stannocene, Inorg. Chem. Res. (2021)

8631 Alfonso Ferretti, Sourab Sinha, Luca Sagresti, et al., One-step Functionalization of Mildly and Strongly Reduced Graphene Oxide with Maleimide: An Experimental and Theoretical Investigation of the Diels-Alder [4+2] Cycloaddition Reaction, Phys. Chem. Chem. Phys. (2021)

8632 Dongbo Mi, Yixuan Mao, Bingqing Wei, et al., Generation of Phenol and Molecular Hydrogen through Catalyst-Free C–H Activation of Benzene by Water Radical Cations, J. Am. Soc. Mass Spectrom. (2021)

8633 P. Akhileshwari, K.R.Kiran, M.A.Sridhar, M. PSadashiva, Crystal structure elucidation, Hirshfeld surface analysis, and DFT studies of a N-benzyl-3-phenylquinoxalin-2-amine, J. Mol. Struct. (2021)

8634 Ahmad Gholizadeh, Behnam Dehbandi, First-principles study on structural, electronic, and magnetic properties of 3d transition metal-substituted chiral (6, 3) carbon nanotube, Comput. Condens. Matter, 30, e00621 (2021)

8635 Qiaolong Zhai, Shuangmei Han, Chung-Yun Hse, 5-Sulfosalicylic acid as an acid hydrotrope for the rapid and green fractionation of woody biomass, Ind. Crop. Prod. (2021) (Multiwfn was not properly cited!)

8636 Runfeng Huang, Jiali Cai, Lei Yao, et al., Mechanistic study of cobalt(I)-catalyzed asymmetric coupling of ethylene and enynes to functionalized cyclobutanes, J. Comput. Chem. (2021)

8637 Mohit Kumar, Meenakshi Singh, Gautam Jaiswar, et al., Quantum Chemical, Spectroscopic, Hirshfeld surface and Molecular Docking studies on 2-aminobenzothiazole, J. Mol. Struct. (2021)

8638 Jianjia Shen, Dong Yang, Linrui Ma, et al., Exploration of neonicotinoids as novel corrosion inhibitors for copper in a NaCl solution: Experimental and theoretical studies, Coll. Surf. A, 636, 128058 (2022) (Multiwfn was not properly cited!)

8639 Fenghua Geng, Rui Zhang, Luo Wu, et al., High-efficiency separation and extraction of naphthenic acid from high acid oils using imidazolium carbonate ionic liquids, Chin. J. Chem. Eng. (2021)

8640 Chen Fan, Yang Liu, Yuhang Shan, Xueli Cao, A priori design of new natural deep eutectic solvent for lutein recovery from microalgae, Food Chem., 379, 131930 (2022)

8641 Yury Torubaev, Ivan Skabitsky, Konstantin A. Lyssenko, Stages of Kitaigorodsky Aufbau Principle Detached in the Cocrystals of Cp2MX2 (M = Ti, Zr; X = Cl, Br, I) with σ- and π-Hole Donors, Cryst. Growth Des. (2021)

8642 Elizabethdel V. Gomez, Maxi A. Burgos Paci, Sebastian Amaya-Roncancio, et al., Adsorption and Diffusion of O Atoms on Metallic (100) Surfaces. Cluster and Periodic Slab approaches, Comput. Theor. Chem. (2021)

8643 Hailong Ma, Mengsi Zhang, Yaxian Zhang, et al., Computational Investigation on Potential Energy Surface Evolution: the Tautomerization from Enediyne to Enyne-allene, Chem. Phys. Lett. (2021)

8644 Said Tighadouini, Smaail Radi, Othmane Roby, et al., Kinetics, thermodynamics, equilibrium, surface modelling, and atomic absorption analysis of selective Cu(II) removal from aqueous solutions and rivers water using silica-2-(pyridin-2-ylmethoxy)ethan-1-ol hybrid material, RSC Adv., 12, 611 (2022)

8645 Zhanxiang Yuan, Jia He, Zafar Mahmood, et al., Deciphering the Ligand's geometric effect on the photophysical properties of osmium complex and its application in triplet-triplet annihilation upconversion, Dyes Pigments (2021)

8646 Lujia Ding, Pengcheng Wang, Qiuhan Lin, et al., Synthesis, characterization and properties of amphoteric heat-resistant explosive materials: fused [1,2,5]oxadiazolo [3’,4’:5,6]pyrido[4,3-d][1,2,3]triazines, Chem. Eng. J. (2021)

8647 Y. Liu, M. Biczysko, N. W. Moriarty, A radical approach to radicals, Acta Cryst. D78, 43 (2022)

8648 T. Pooventhiran, Renjith Thomas, Utsab Bhattacharyya, et al., Structural aspects, reactivity analysis, wavefunction based properties, cluster formation with helicene and subsequent detection from surface enhancement in Raman spectra of triclabendazole studies using first principle simulations, Vietnam J. Chem., 59, 887 (2021)

8649 A. A. Ishchenko, I. V. Kurdyukova, M. V. Bogdanovich, et al., Electronic Structure and Spectral-Fluorescent Properties of Thiopyrylo-4-Tricarbocyanine Laser Dyes, Opt. Spectrosc. (2021) (Multiwfn was not properly cited!)

8650 Danxia Huang, Ying Wang, Baichun Hu, et al., A computational perspective for tailor-made selective Mcl-1 and Bcl-XL inhibitors, J. Mol. Struct. (2021)

8651 Himabindu Battula, Sunita Muduli, Sony Priyanka Bandi, et al., Selective and swift-responsive “off-on” rhodamine B based chemosensors: recognition of multi-metal ions, on-site sensing of Fe(III) in water samples and bioimaging in aqueous media, J. Photochem. Photobiol. A (2021)

8652 Fareeha Yasmeen, Muhammad Usman Alvi, Yusra Alvi, et al., Novel quad-rotor-shaped photovoltaic materials: first example of fused-ring non-fullerene acceptors with proficient photovoltaic properties for high-performance solar cells, J. Mol. Model., 28, 18 (2022)

8653 R.Sukanya, D.Aruldhas, I.Hubert Joe, S. Balachandran, SPECTROSCOPIC AND QUANTUM CHEMICAL COMPUTATION ON MOLECULAR STRUCTURE, AIM, ELF, RDG, NCI, AND NLO ACTIVITY OF 4-VINYL BENZOIC ACID: A DFT APPROACH, J. Mol. Struct. (2022) (Multiwfn was not properly cited!)

8654 Attila Taborosi, Oiyuan He, Yusuke Ano, et al., Reaction Path Determination of Rhodium(I)-Catalyzed C–H Alkylation of N-8-Aminoquinolinyl Aromatic Amides with Maleimides, J. Org. Chem. (2021)

8655 Ailing Tan, Rong Zhao, Jialin Sun, et al., Detection of Chlorpyrifos Based on Surface-Enhanced Raman Spectroscopy and Density Functional Theory, Spectroscopy and Spectral Analysis, 41, 3462 (2021) (Multiwfn was not properly cited!)

8656 Zhen Li, Ke Gong, Junfeng Wang, et al., Molecular Insights into Asphaltene Aggregation in Gas Flooding, Energy Fuels (2021)

8657 Yaoyang Liu, Chuang Zhao, Zhibin Liu, et al., Study on the extraction of lanthanides by isomeric diglycolamide extractants: an experimental and theoretical study, RSC Adv., 12, 790 (2022)

8658 Xiangyun Wan, Yanhui Yang, Bing Jia, Jienan Pan, Simulation of Gas Production Mechanisms in Shear Deformation of Medium-Rank Coal, ACS Omega (2022)

8659 Lukman O. Olasunkanmi, Penny P. Govender, Theoretical probe of absorption and fluorescence emission characteristics of highly luminescent ReL(CO)3X (L = 12H-indazolo[5,6-f][1,10]phenanthroline and X = F, Cl, Br, I): a DFT/TD-DFT study, Mol. Phys. (2021)

8660 Diae Nebbach, Fatima Agda, Savas Kaya, et al., Non-fullerene acceptor IDIC based on indacinodithiophene used as an electron donor for organic solar cells: A computational study, J. Mol. Liq. (2022)

8661 Hao Wang, Junhua Chen, Yang Zheng, et al., Interaction Types in C6H5(CH2)nOH–CO2 (n = 0–4) Determined by the Length of the Side Alkyl Chain, J. Phys. Chem. Lett., 13, 149 (2022)

8662 Xin Bai, Man Li, Jinlun Li, et al., Chemical Cutting of Network Nodes in Polymeric Carbon Nitride for Enhanced Visible-Light Photocatalytic Hydrogen Generation, ACS Appl. Nano Mater. (2022)

8663 Jiapeng Xiao, Yu Li, Screening of Benzophenone Ultraviolet Absorbers with High-Efficiency Light Absorption Capacity, Low-Permeability and Low-Toxicity by 3D-QSAR Model, J. Mol. Liq. (2022)

8664 Han Zhang, Chunmei Liu, Chenxia Du, Bin Zhang, Efficiently red emitting cycloplatinated(II) complexes supported by N^O and N^P benzimidazole ancillary ligands, J. Organomet. Chem. (2022)
Zisheng Zhang, Amanda L. Kummeth, Jenny Y. Yang, Anastassia N. Alexandrova, Inverse Molecular Design of Alkoxides and Phenoxides for Aqueous Direct Air Capture of CO2, ChemRxiv (2022)

8665 Mariem Tahenti, Noureddine Issaoui, Thierry Roisnel, et al., Self-assembly of a new cobalt complex, (C6H14N2)3[CoCl4]Cl : Synthesis, empirical and DFT calculations, Journal of King Saud University - Science (2022)

8666 Qian Tang, Ting Huang, Ruisi Huang, et al., Theoretical Researches On Binding Modes and Stability of Hydrogen Bonds Between Uracil and Formic Acid, ResearchSquare (2022)

8667 Lichang Guo, Aromaticity of para-substituted benzene in T1 state and transition structure of DGT reaction, Msc. dissertation of INNER MONGOLIA NORMAL UNIVERSITY (2021)

8668 Reza Ghiasi, Erfan Tajik Ranjbar, Adsorption of Lewisite Warfare Agent on B12N12 Nano-Cluster: A Computational Investigation, Russ. J. Phys. Chem. A, 95, 2637 (2021)

8669 Hongyu Cao, Ruisi Huang, Ting Huang, et al., The inner oxygen-substituted strategy effects on structure, aromaticity and absorption spectra of corrole isomers: A theoretical study, J. Mol. Graph. Model., 112, 108118 (2022)

8670 Mingwei Liu, Yucun Liu, Jing He, et al., Density functional theory study of oxatriazole condensed ring energetic material, New. Chem. Mater., 49, 165 (2021)

8671 Zhiwei Wang, Wenlong Wang, Jin Wang, et al., High-valent iron-oxo species mediated cyclic oxidation through single-atom triple bondFe-N6 sites with high peroxymonosulfate utilization rate, Appl. Catal. B, 305, 121049 (2022)

8672 Yao Shen, Fan Liu, Xinyue Wang, et al., A Pore Matching Amine-Functionalized Strategy for Efficient CO2 Physisorption with Low Energy Penalty, Chem. Eng. J. (2022)

8673 Lixia Zhu, Qiao Zhou, Bifa Cao, et al., Theoretical reconsideration of the mechanism of the excited state proton transfer of indigo carmine in water, J. Mol. Liq., 347, 118365 (2022)

8674 Lichun Sun, Yichuan Chen, Mengtao Sun, Exploring Nonemissive Excited-State Intramolecular Proton Transfer by Plasmon-Enhanced Hyper-Raman Scattering and Two-Photon Excitation Fluorescence, J. Phys. Chem. C (2021)

8675 Xiujuan Wang, Yang Zheng, Xuefang Xu, et al., Rotational Spectrum of Isochroman, J. Mol. Liq. (2022)

8676 Lili Zhang, Siyu Jin, Mengxue Ren, et al., Structural evolution and hydrogen storage performance of Mg3LaHn (n = 9–20), Int. J. Hyd. Energy (2022)

8677 Guolin Shi, Longfei Lin, Yuling Liu, et al., Multi-objective optimization and extraction mechanism understanding of ionic liquid assisted in extracting essential oil from Forsythiae fructus, Alex. Eng. J. (2022)

8678 Fereshteh S. Karimi, Ahmad Seif, Ehsan Zahedi, Kinetics and molecular mechanism of the Schonberg rearrangement, Comput. Theor. Chem., 1208, 113585 (2022)

8679 Hongxin Qiu, Jiushuai Deng, Bozeng Wu, et al., Study on the Microscopic Aggregation Behavior of Lignite Molecules in Water, Coll. Surf. A (2022)

8680 Mahboobeh Salehpour, Zohreh Saadati, Lida Asadi, Potential application of Al and Si doped carbon nanotubes for metronidazole detection: A theoretical study, Comput. Theor. Chem. (2022)

8681 Shuguang Xu, Yuan Xiao, Jianmei Li, et al., Oligomer-first mechanism in the transformation of biomass derivatives selectively to produce D-lactic acid, Chem. Eng. J., 432, 134359 (2022)

8682 Shuoyu Dong, Eldon R.Rene, Linxuan Zhao, et al., Design and preparation of functional azo linked polymers for the adsorptive removal of bisphenol A from water: Performance and analysis of the mechanism, Environ. Res., 206, 112601 (2022) (Multiwfn was not properly cited!)

8683 Shanshan Xue, Shuo Zhao, Jianhao Lu, et al., Sulfide with Oxygen-Rich Carbon Network for Good Lithium-Storage Kinetics, ACS Nano (2021)

8684 Saeed Hosseinpoor, Mehrdad Pourayoubi, Michal Dušek, Eliška Skořepová, A comparative conformational study of (C6H5O)2P(O)(NHC(S)NHCH2C6H5) and analogous X-ray structures: energy calculations (solid-state/gas phase), Phosphorus Sulfur (2021)

8685 Veton Haziri, Sereilakhena Phal, Jean-François Boily, et al., Oxygen Interactions with Covalently Grafted 2D Nanometric Carboxyphenyl Thin Films—An Experimental and DFT Study, Coatings, 12, 49 (2022)

8686 Ruize Sun, Guangqian Luo, Hui Wu, et al., Insight into mercury-laden activated carbon adsorbent product bonding nature by DFT calculations, Chem. Eng. J., 433, 134461 (2022)

8687 Deeksha R, Deepak Kumar, Tuning the properties of truxene by successive substitution of nitrogen and sulphur heteroatoms: a DFT insight, J. Mol. Model., 28, 27 (2022)

8688 Sen Zeng, Yaqi Hou, Yaming Zhou, et al., Adsorptive removal of uremic toxins using Zr-based MOFs for potential hemodialysis membranes, J. Mater. Sci. (2022)

8689 Yuanzhao Zhu, Wei Wu, Tong Xu, et al., Preparation and characterization of polyphosphazene-based flame retardants with different functional groups, Polym. Degrad. Stabil., 196, 109815 (2022)

8690 Osmair Vital de Oliveira, Maria Cristina Andreazza Costa, Ricardo Marques da Costa, et al., Traditional herbal compounds as candidates to inhibit the SARS-CoV-2 main protease: an in silico study, J. Biomol. Struct. Dyn. (2022)

8691 Zhenghui Huang, Peng Hu, Jia Liu, et al., Enhancing CH4/N2 separation performance within aluminum-based Metal-Organic Frameworks: influence of the pore structure and linker polarity, Sep. Purif. Technol. (2022)

8692 Xiaoyan Lian, Suhang Chen, Fangyuan He, et al., Photocatalytic degradation of ammonium dinitramide over novel S-scheme g-C3N4/BiOBr heterostructure nanosheets, Sep. Purif. Technol. (2022)

8693 Xiaoqing Liang, Nan Gao, Zhi Zhao, et al., Theoretical insights of structural evolution and electronic properties of Ru2Gen (n = 1–16) clusters, Eur. Phys. J. Plus, 137, 88 (2022)

8694 Jianli Wang, Meng Yuan, Changsheng Li, et al., One-Step construction of Polyimide/NH2-UiO-66 heterojunction for enhanced photocatalytic degradation of sulfonamides, J. Coll. Interf. Sci., 612, 536 (2022)

8695 Sanobar Naaz, Bhaswati Debnath, Sakhiul Islam, et al., Carboxylato Bridged Cyclic SBUs as Robust Features in a Series of Cu(II) Coordination Polymers and Halogen···Halogen Interactions in Crystal Packing, Cryst. Growth Des. (2022)

8696 Ling Yuan, Hailun Yang, Pengge Ning, et al., Green separation and recovery of cobalt and nickel from sulphuric acid achieved by complexation-assisted solvent extraction, Sep. Purif. Technol. (2022)

8697 Zhipeng Li, Guoliang Song, Zhen Hua Li, Theoretical Design of Stable Pentacoordinate Boron Compounds, ACS Omega (2022)

8698 Yuka Kimura, Yusuke Kanematsu, Hiroki Sakagami, et al., Hydrogen/Deuterium Transfer from Anisole to Methoxy Radicals: A Theoretical Study of a Deuterium-Labeled Drug Model, J. Phys. Chem. A (2022)

8699 Tu Lan, Peng Wu, Ziyi Liu, et al., Understanding the Effect of pH on the Solubility and Aggregation Extent of Humic Acid in Solution by Combining Simulation and the Experiment, Environ. Sci. Technol. (2022)

8700 Chang Li, Xu Ji, Jiulong Li, et al., Measurement and correlation of the solubility of kojic acid in pure and binary solvents, J. Chem. Thermodyn. (2022)