FOX-7中{O,N}=X…M={Ti,Zr,Hf}相互作用对单键NO2触发键灵敏度的影响:基于QTAIM/EDA-NOCV分析的方法, Journal of Molecular Graphics and Modelling, 2023, DOI: 10.1016/j.jmgm.2023.108645
【国内课题组】稀土金属配合物催化苯乙烯聚合中添加剂对立体选择性影响的DFT研究, New Journal of Chemistry, 2023, DOI: 10.1039/D3NJ02625F
碳氢化合物(C8–C12)在多孔金属空穴中的分离M-PPX(M=Cu,Ag,Au)的计算研究, Results in Physics, 2023, DOI: 10.1016/j.rinp.2023.107016
【国内课题组】Metal-metal bonds in Zintl clusters: Synthesis, structure and bonding in [Fe2Sn4Bi8]3– and [Cr2Sb12]3–, Chinese Chemical Letters, 2023, DOI: 10.1016/j.cclet.2023.109048
π-hole driven N⋅⋅⋅O/N⋅⋅⋅π Pnicogen and C⋅⋅⋅O Tetrel Bonding inNitromethane-Carbonyl Dimers: Comprehensive Study using Matrix Isolation Infrared Spectroscopy and Quantum Chemical Computations, ChemistrySelect, 2023, DOI: 10.1002/slct.202302817
Donor-acceptor electron transfers and bonding performance of cyclopentadienyl and cyclo-P5 middle decks in (CpFeE5)ML3 and (CpFeE5)FeCb (E5 = Cp, P5 and ML3 = Cr(CO)3, Mo(CO)3, CrBz, MnCp, MoBz) triple-decker complexes: Bonding and Energy decomposition analysis, Polyhedron, Available online 9 August 2023, 116586, DOI: 10.1016/j.poly.2023.116586
环丙烷衍生物中开壳键与闭壳键的相互作用:EDA-NOCV分析, Journal of Computational Chemistry, 2023, DOI: 10.1002/jcc.27190
【四川大学苏志珊胡常伟课题组】Theoretical Study on Cooperation Catalysis of Chiral Guanidine/ Copper(I) in Asymmetric Azide–Alkyne Cycloaddition/[2 + 2] Cascade Reaction, J. Org. Chem. 2023, DOI: 10.1021/acs.joc.3c00758
螯合反应中重要原子的局部反应性描述符提供了对其沿反应路径的全局变体的深入了解, International Journal of Quantum Chemistry, 2023, DOI: 10.1002/qua.27129
Influencing Bonding Interactions of the Neptunyl (V, VI) Cations with Electron-Donating and -Withdrawing Groups, Inorg. Chem. 2023, DOI: 10.1021/acs.inorgchem.2c04538
基于DFT的分子间相互作用能量分解分析方法的评估, J. Chem. Phys., 2023, DOI: 10.1063/5.0140912