661. Rafał Wysokiński; Wiktor Zierkiewicz; Mariusz Michalczyk; Steve Scheiner, Competition between Intra and Intermolecular Pnicogen Bonds: Complexes between Naphthalene Derivatives and Neutral or Anionic Bases. ChemPhysChem 2022, 23(11).

662. Lili Zhang; Yanli Zeng; Xiaoyan Li; Xueying Zhang, Noncovalent interactions between benzochalcogenadiazoles and nitrogen bases. Research Square (Research Square) 2022.

663. Dmitri G. Fedorov, Parametrized quantum-mechanical approaches combined with the fragment molecular orbital method. The Journal of Chemical Physics 2022, 157(23).

664. 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.

665. Letícia Maia Prates; José Walkimar de M. Carneiro; Maurício Tavares de Macedo Cruz, Influence of the Metal−Support and Metal−Metal Interactions on Pd nucleation and NO adsorption in a Pd4/γ-Al2O3 (110D) model. Research Square (Research Square) 2022.

666. Lili Zhang; Yanli Zeng; Xiaoyan Li; Xueying Zhang, Noncovalent interactions between benzochalcogenadiazoles and nitrogen bases. Journal of Molecular Modeling 2022, 28(9).

667. Kui Wang; Daorong Li; Hailiang Zhao; Xu Li; Xia Sheng, Unraveling the synergic effect of H2O in CO2 capture by aminoalcohols. Computational and Theoretical Chemistry 2022. 113905-113905.

668. Qiaozhuo Wu; Shubin Yang; Qingzhong Li, Triel Bond Formed by Malondialdehyde and Its Influence on the Intramolecular H-Bond and Proton Transfer. Molecules 2022, 27(18), 6091-6091.

669. Surajit Metya; Aloke Das, S–H···O Hydrogen Bond Can Win over O–H···S Hydrogen Bond: Gas-Phase Spectroscopy of 2-Fluorothiophenol···H2O Complex. The Journal of Physical Chemistry A 2022, 126(49), 9178-9189.

670. 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.

671. 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.

672. Chenru Ji; Fuming Ying; Peifeng Su; Chen Zhou; Wei Wu, Implementation of molecular symmetry in valence bond calculation. Journal of the Chinese Chemical Society 2022, 70(3), 341-348.

673. Fuming Ying; Chen Zhou; Avital Shurki; David Danovich; Thijs Stuyver; Benoı̂t Braı̈da; Wei Wu, A Tutorial on XMVB. Elsevier eBooks 2022. 276-310.

674. Chen Zhou; Xun Wu; Peikun Zheng; Fuming Ying; Peifeng Su; Wei Wu, Ab initio Valence Bond Theory with Density Functional. Current Chinese Science 2022, 3(2), 141-153.

675. Kasimir P. Gregory; Gareth R. Elliott; Hayden Robertson; Anand Kumar; Erica J. Wanless; Grant B. Webber; Vincent S. J. Craig; Gunther G. Andersson; Alister J. Page, Understanding specific ion effects and the Hofmeister series. Physical Chemistry Chemical Physics 2022, 24(21), 12682-12718.

676. 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.

677. Zeqiong Tian; Congjie Zhang; Zhipeng Pei; Jinxia Liang; Yirong Mo, (Si and B)-heterocyclic carbenes and theoretical design of new molecules. Molecular Systems Design & Engineering 2022, 8(1), 85-91.

678. Jiayao Li; Changwei Wang; Yirong Mo, Selectivity Rule of Cryptands for Anions: Molecular Rigidity and Bonding Site. Chemistry - A European Journal 2022, 29(16).

679. Mingxing Ren; Lina Zhang; Yang Jiao; Zhenhua Chen; Wei Wu, Extended Mulliken–Hush Method with Applications to the Theoretical Study of Electron Transfer. Journal of Chemical Theory and Computation 2021, 17(11), 6861-6875.

680. Serena Pilato; Massimiliano Aschi; Margherita Bazzoni; Federica Cester Bonati; Gianpiero Cera; Samanta Moffa; Valentino Canale; Michele Ciulla; Andrea Secchi; Arturo Arduini; Antonella Fontana; Gabriella Siani, Calixarene-based artificial ionophores for chloride transport across natural liposomal bilayer: Synthesis, structure-function relationships, and computational study. Biochimica et Biophysica Acta (BBA) - Biomembranes 2021, 1863(10), 183667-183667.