921.
Souvick Biswas; Subhasis Mandal; Pinakpani Biswas; Tapas Chakraborty, Probing the Endo/Exo Isomeric Variants of a Binary Complex of Cyclopropylamine with p-Fluorophenol by LIF Spectroscopy: A Comparative Study with Ammonia Complex.
The Journal of Physical Chemistry A 2020,
124(28),
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922.
Murielly Fernanda Ribeiro Bihain; Raissa Santos Sousa; Sílvio Quintino de Aguiar Filho; Douglas Henrique Pereira, Cálculos teóricos para elucidação eletrônica de barreiras rotacionais: teoria e aplicações.
Journal of Biotechnology and Biodiversity 2020,
8(2),
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923.
Tommaso Giovannini; Henrik Koch, Energy-Based Molecular Orbital Localization in a Specific Spatial Region.
arXiv (Cornell University) 2020.
924.
Chenwei Lu; Chunlai Wang; Jayvic C. Jimenez; Arnold L. Rheingold; Geneviève Sauvé, Large Non-planar Conjugated Molecule with Strong Intermolecular Interactions Achieved with Homoleptic Zn(II) Complex of Di(5-quinolylethynyl)-tetraphenylazadipyrromethene.
ACS Omega 2020,
5(48),
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925.
Zhenhua Chen; Wei Wu, Ab initio valence bond theory: A brief history, recent developments, and near future.
The Journal of Chemical Physics 2020,
153(9).
926.
Eike Caldeweyher; Sebastian Spicher; Andreas Hansen; Stefan Grimme, Application of London Dispersion Corrected Density Functional Theory for Non-Covalent Ion-π Interactions.
2020.
927.
Yumiao Ma; Yishan Li, The “Decisive” Role for Secondary Coordination Sphere Nucleophiles on Hydrogen Atom Transfer (HAT) Reactions: Does It Exist and What Is Its Origin?.
2020.
928.
Caio Lima Firme, QTAIM-Based Local Potential Energy Model: Applications and Limitations to Quantify the Binding Energy of Intra/intermolecular Interactions.
2020.
929.
Caio Lima Firme, QTAIM-Based Local Potential Energy Model: Applications and Limitations to Quantify the Binding Energy of Intra/intermolecular Interactions.
2020.
930.
Yumiao Ma; Yishan Li, The “Decisive” Role for Secondary Coordination Sphere Nucleophiles on Hydrogen Atom Transfer (HAT) Reactions: Does It Exist and What Is Its Origin?.
2020.
931.
Tiezhu Su; Zhen Tang; Chao Yin; Yang Yang; Hongtao Wang; Li Peng; Yuzhong Su; Peifeng Su; Jun Li, Insights into quaternary ammonium-based ionic liquids series with tetrafluoroborate anion for CO2 capture.
Journal of Molecular Liquids 2020.
114857-114857.
932.
Ruijing Wang; Haojie Liu; Qingzhong Li; Steve Scheiner, Xe⋯chalcogen aerogen bond. Effect of substituents and size of chalcogen atom.
Physical Chemistry Chemical Physics 2020,
22(7),
4115-4121.
933.
Xuhui Lin; Yirong Mo, Resonance-Assisted but Antielectrostatic Intramolecular Au···H–O Hydrogen Bonding in Gold(I) Complexes: A Computational Verification.
Inorganic Chemistry 2020,
60(1),
460-467.
934.
Yueyan Wang; Peifeng Su, Why Can Cationic Halogen Bond Donors Activate the Ritter-Type Solvolysis of Benzhydryl Bromide but Cationic Hydrogen Bond Donors Can Not?.
ACS Omega 2020,
5(34),
21862-21872.
935.
Juan Du; Changwei Wang; Shiwei Yin; Wenliang Wang; Yirong Mo, Resonance-assisted/impaired anion–π interaction: towards the design of novel anion receptors.
RSC Advances 2020,
10(59),
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936.
Dong‐Xia Zhao; Jian Zhao; Xiaonan Liu; Jiaying Li; Zhong‐Zhi Yang, Investigation of the hydrogen, halogen and pnicogen dimers by means of molecular face calculated by ab initio method.
Theoretical Chemistry Accounts 2020,
139(3).
937.
Prasanta Bandyopadhyay; Md. Motin Seikh, Components of the interaction energy of the odd-electron halogen bond: an ab initio study.
Physical Chemistry Chemical Physics 2020,
22(27),
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938.
Mojtaba Alipour; Kimia Kargar, Anionic behavior and single‐molecule crystal in fullerene confinements: A contribution from DFT energy decomposition and cooperativity analyses.
Journal of Computational Chemistry 2020,
41(21),
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939.
Ibón Alkorta; José Elguero; Paul L. A. Popelier, A relative energy gradient (REG) study of the nitrogen inversion in N-substituted aziridines.
Chemical Physics Letters 2020.
137927-137927.
940.
Peifeng Su; Zhen Tang; Wei Wu, Generalized Kohn‐Sham energy decomposition analysis and its applications.
Wiley Interdisciplinary Reviews Computational Molecular Science 2020,
10(5).