561.
Peilong Xu; Ligong Cui; Shouwu Gao; Na Na; Abdol Ghaffar Ebadi, A theoretical study on sensing properties of in-doped ZnO nanosheet toward acetylene.
Molecular Physics 2022,
120(5).
562.
Sason Shaik; David Danovich; Philippe C. Hiberty, On the nature of the chemical bond in valence bond theory.
The Journal of Chemical Physics 2022,
157(9).
563.
Barbaro Zulueta; Sonia Tulyani; Phillip R. Westmoreland; Michael J. Frisch; E. James Petersson; George A. Petersson; John A. Keith, A Bond-Energy/Bond-Order and Populations Relationship.
Journal of Chemical Theory and Computation 2022,
18(8),
4774-4794.
564.
Slađana Đorđević; Slavko Radenković; Sason Shaik; Benoı̂t Braı̈da, On the Nature of the Bonding in Coinage Metal Halides.
Molecules 2022,
27(2),
490-490.
565.
Xuhui Lin; Yirong Mo, On the Bonding Nature in the Crystalline Tri‐Thorium Cluster: Core‐Shell Syngenetic σ‐Aromaticity.
Angewandte Chemie International Edition 2022,
61(37).
566.
Mustafa M. Kadhim; Fadhil Faez Sead; Abduladheem Turki Jalil; Taleeb Zedan Taban; Ahmed Mahdi Rheima; Haider Abdulkareem Almashhadani; Mohanad Hatem Shadhar; Sama Hamel, Al-, Ga-, and In-decorated BP nanotubes as chemical sensors for 2-chloroethanol.
Monatshefte für Chemie - Chemical Monthly 2022,
153(7-8),
589-596.
567.
Xuhui Lin; Yirong Mo, Partial Double Metal–Carbon Bonding Model in Transition Metal Methyl Compounds.
Inorganic Chemistry 2022,
61(6),
2892-2902.
568.
Dhritabrata Pal; Amrita Chakraborty; Shamik Chakraborty, Investigation of [CHCl3-CH3OH] complex using matrix-isolation IR spectroscopy and quantum chemical calculation: Evidence of hydrogen- and halogen-bonding interaction.
Chemical Physics 2022.
111451-111451.
569.
Sergey V. Baykov; Marina V. Tarasenko; Artem V. Semenov; Eugene A. Katlenok; Антон А. Шетнев; Vadim P. Boyarskiy, Dualism of 1,2,4-oxadiazole ring in noncovalent interactions with carboxylic group.
Journal of Molecular Structure 2022.
132974-132974.
570.
Dajiang Huang; Fuming Ying; SF Chen; Chen Zhou; Peifeng Su; Wei Wu, Metal–Ligand Bonds in Rare Earth Metal–Biphenyl Complexes.
Inorganic Chemistry 2022,
61(21),
8135-8143.
571.
Yuan Xu; Shu Zhang; Erik Lindahl; Ran Friedman; Wei Wu; Peifeng Su, A general tight-binding based energy decomposition analysis scheme for intermolecular interactions in large molecules.
The Journal of Chemical Physics 2022,
157(3).
572.
Jianwei Xi; Elvis Wang Hei Ng; Chun‐Yu Ho, Unsymmetric N-Aryl Substituent Effects on Chiral NHC-Cu: Enantioselectivity and Reactivity Enhancement by Ortho-H and Syn-Configuration.
ACS Catalysis 2022,
13(1),
407-421.
573.
Xiaoyang Qu; Lina Dong; Yubing Si; Yuan Zhao; Qiantao Wang; Peifeng Su; Binju Wang, Reliable Prediction of the Protein–Ligand Binding Affinity Using a Charge Penetration Corrected AMOEBA Force Field: A Case Study of Drug Resistance Mutations in Abl Kinase.
Journal of Chemical Theory and Computation 2022,
18(3),
1692-1700.
574.
Peikun Zheng; Zixi Gan; Chen Zhou; Peifeng Su; Wei Wu, λ-DFVB(U): A hybrid density functional valence bond method based on unpaired electron density.
The Journal of Chemical Physics 2022,
156(20).
575.
Robert Benda; Thomas Vezin; Bérengère Lebental, Prediction of the interaction strength of an urea‐based probe toward ions in water by means of Density Functional Theory/Polarizable Continuum Model calculations.
International Journal of Quantum Chemistry 2022,
122(12).
576.
Jason Shearer; Dovydas Vasiliauskas; Kyle M. Lancaster, Bonding and the role of electrostatics in driving C–C bond formation in high valent organocopper compounds.
Chemical Communications 2022,
59(1),
98-101.
577.
Shuyang Liu; Hajime Hirao, Energy Decomposition Analysis of the Nature of Coordination Bonding at the Heme Iron Center in Cytochrome P450 Inhibition.
Chemistry - An Asian Journal 2022,
17(13).
578.
Forough Rezaie; Siamak Noorizadeh, Strong Be–Be bonds in double-aromatic bridged Be2(μ-SO) molecules.
Dalton Transactions 2022,
51(33),
12596-12603.
579.
Yang Zhang; Xun Wu; Peifeng Su; Wei Wu, Exploring the nature of electron-pair bonds: an energy decomposition analysis perspective.
Journal of Physics Condensed Matter 2022,
34(29),
294004-294004.
580.
Slađana Đorđević; Slavko Radenković; Sason Shaik; Benoı̂t Braı̈da, On the Nature of the Bonding in Coinage Metal Halides.
Molecules 2022,
27(2),
490-490.