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Zeqiong Tian; Congjie Zhang; Zhipeng Pei; Jinxia Liang; Yirong Mo, (Si and B)-heterocyclic carbenes and theoretical design of new molecules.
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8(1),
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Chen Zhou; Fuming Ying; Wei Wu; Peifeng Su, Valence Bond Methods for Molecules in Solution.
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Aiting Shan; Xiaoyan Li; Yanli Zeng; Lingpeng Meng; Xueying Zhang, Theoretical investigation on the nature of substituted benzene···AuX interactions: covalent or noncovalent?.
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The Journal of Chemical Physics 2022,
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Padmaja D. Wakchaure; Bishwajit Ganguly, Unraveling the Role of π-Stacking Interactions in Ligand Binding to the Thiamine Pyrophosphate Riboswitch with High-level Quantum Chemical Calculations and Docking Study.
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Qing‐Qing Yang; Qiaozhuo Wu; Xiaolong Zhang; Xin Yang; Qingzhong Li, Hydrogen and halogen bonds formed by MCO3(M = Zn, Cd) and their enhancement by a spodium bond.
Molecular Physics 2022,
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Jiani Liu; Jiarui Zeng; Duokai Zhao; Yao Yao; Dehua Hu; Yuguang Ma, Comprehending radicals, diradicals and their bondings in aggregates of imide-fused polycyclic aromatic hydrocarbons.
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Y. Bhargav Kumar; Anwesh Pandey; Nandan Kumar; G. Narahari Sastry, Binding propensity and selectivity of cationic, anionic, and neutral guests with model hydrophobic hosts: A first principles study.
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Na Liu; Qingzhong Li; Steve Scheiner, Spodium and tetrel bonds involving Zn(II)/Cd(II) and their interplay.
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Yongshun Song; Jing Zhan; Minyue Li; Hongwei Zhao; Guosheng Shi; Minghong Wu; Haiping Fang, Enhancement of the Water Affinity of Histidine by Zinc and Copper Ions.
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