1.
Guo, Miao; Wu, Xun; Wu, Wei; Zhou, Chen, Ab Initio Valence Bond Molecular Dynamics: A Study of SN2 Reaction Mechanisms.
The Journal of Physical Chemistry A 2025,
129(9),
2361-2370.
2.
Xiong, Xuewei; Zhang, Yueyang; Wu, Wei; Su, Peifeng, Energy decomposition analysis method with the DFT-in-xTB embedding strategy for intermolecular interactions in large systems.
The Journal of Chemical Physics 2025,
162(12),
124103.
3.
Ji, Chenru; Zhang, Yueyang; Ying, Fuming; Zhou, Chen; Wu, Wei, Low-Rank Algorithms for Ab Initio Valence Bond Approaches.
Journal of Chemical Theory and Computation 2025,
21(5),
2462-2471.
4.
Chen, Shixuan; Ying, Fuming; Wu, Wei; Su, Peifeng, Energy Decomposition Analysis Method Based on the Constrained Active Space Unrestricted Mean-Field Method.
The Journal of Physical Chemistry A 2024,
128(49),
10680-10688.
5.
Zhang, Yueyang; Xiong, Xuewei; Wu, Wei; Su, Peifeng, Real-space energy decomposition analysis method for qualitative and quantitative interpretations.
The Journal of Chemical Physics 2024,
161(8),
084102.
6.
Zhang, Yueyang; Yan, Longxiang; Wu, Wei; Su, Peifeng, Energy decomposition analysis method using density matrix formulation.
The Journal of Chemical Physics 2024,
160(17),
174101.
7.
Xiong, Xuewei; Friedman, Ran; Wu, Wei; Su, Peifeng, QM/MM-Based Energy Decomposition Analysis Method for Large Systems.
The Journal of Physical Chemistry A 2024,
128(18),
3529-3538.
8.
Wu, Xun; Cao, Chan; Zhou, Chen; Wu, Wei, Hybrid Density Functional Valence Bond Method with Multistate Treatment.
Journal of Chemical Theory and Computation 2024,
20(3),
1157-1168.
9.
Tang, Zhen; Shao, Boxiao; Wu, Wei; Su, Peifeng, Energy decomposition analysis methods for intermolecular interactions with excited states.
Physical Chemistry Chemical Physics 2023,
25(27),
18139-18148.
10.
Xu, Yuan; Zhang, Shu; Wu, Wei; Su, Peifeng, Assessments of DFT-based energy decomposition analysis methods for intermolecular interactions.
The Journal of Chemical Physics 2023,
158(12),
124116.
11.
Lin, Xuhui; Wu, Wei; Mo, Yirong, Planar Four-Membered Diboron Actinide Compound with Double Möbius Aromaticity.
Journal of the American Chemical Society 2023,
145(14),
8107-8113.
12.
Zheng, Peikun; Gan, Zixi; Zhou, Chen; Su, Peifeng; Wu, Wei, λ-DFVB(U): A hybrid density functional valence bond method based on unpaired electron density.
The Journal of Chemical Physics 2022,
156(20),
204103.
13.
Xu, Yuan; Zhang, Shu; Lindahl, Erik; Friedman, Ran; Wu, Wei; Su, Peifeng, A general tight-binding based energy decomposition analysis scheme for intermolecular interactions in large molecules.
The Journal of Chemical Physics 2022,
157(3),
034104.
14.
Chen, Zhenhua; Song, Jinshuai; Chen, Xun; Zhou, Chen; Wu, Wei, N-Body Reduced Density Matrix-Based Valence Bond Theory and Its Applications in Diabatic Electronic-Structure Computations.
Accounts of Chemical Research 2021,
54(20),
3895-3905.
15.
Tang, Zhen; Song, Yanlin; Zhang, Shu; Wang, Wei; Xu, Yuan; Wu, Di; Wu, Wei; Su, Peifeng, XEDA, a fast and multipurpose energy decomposition analysis program.
Journal of Computational Chemistry 2021,
42(32),
2341-2351.
16.
Xu, Yuan; Friedman, Ran; Wu, Wei; Su, Peifeng, Understanding intermolecular interactions of large systems in ground state and excited state by using density functional based tight binding methods.
The Journal of Chemical Physics 2021,
154(19),
194106.
17.
Tang, Zhen; Song, Yanlin; Zhang, Shu; Wang, Wei; Xu, Yuan; Wu, Di; Wu, Wei; Su, Peifeng, XEDA, a fast and multipurpose energy decomposition analysis program.
Journal of Computational Chemistry 2021,
42(32),
2341-2351.
18.
Zhang, Yang; Wang, Wei; Lasorne, Benjamin; Su, Peifeng; Wu, Wei, Diabatization around Conical Intersections with a New Phase-Corrected Valence-Bond-Based Compression Approach.
The Journal of Physical Chemistry Letters 2021,
12(7),
1885-1892.
19.
Chen, Zhenhua; Wu, Wei, Ab initio valence bond theory: A brief history, recent developments, and near future.
The Journal of Chemical Physics 2020,
153(9),
090902.
20.
Su, Peifeng; Tang, Zhen; Wu, Wei, Generalized Kohn-Sham energy decomposition analysis and its applications.
WIREs Computational Molecular Science 2020,
10(5),
1460.