1.
Zhou, Chen; Wu, Xun; Ying, Fuming; Wu, Wei, Ab Initio Valence Bond Theory for Strongly Correlated Systems.
J. Chem. Theory Comput. 2025,
21(13),
6243-6257.
2.
Zheng, Peikun; Ying, Fuming; Wu, Wei; Zhou, Chen, Symmetric Group Semiempirical Valence Bond Method for Large Conjugated Molecules.
J. Chem. Theory Comput. 2025,
21(16),
7855-7864.
3.
Ying, Fuming; Zhou, Chen; Wu, Wei, Generalized Breathing Orbital Valence Bond Approach.
Chemical Research in Chinese Universities 2025,
41(5),
1100-1105.
4.
Xia, Tao; Chen, Tingzhen; Wu, Wei; Zhou, Chen, A Deep Learning-Based Framework for Valence Bond Structure Selection and Weight Prediction.
J. Chem. Theory Comput. 2025,
21(20),
10241-10251.
5.
Chen, Tengwei; Deng, Huihui; Wu, Wei; Chen, Zhenhua, Stereoselectivity of cis–trans photoisomerization in ethylene: The significance of symmetry breaking minimum energy conical intersection.
The Journal of Chemical Physics 2025,
162(21),
214306.
6.
Zhang, Yueyang; Xiong, Xuewei; Wu, Wei; Su, Peifeng, Block tensor decomposition: A dual-grid scheme with a formal O(N3) scale for THC decomposition of molecular systems.
The Journal of Chemical Physics 2025,
163(17),
174109.
7.
Zheng, Hangjing; Zhang, Huizhu; Chen, Tengwei; Wu, Wei; Chen, Zhenhua, Effective Two-State Model Based on Adiabatic-to-Diabatic Transformation.
J. Phys. Chem. A 2025,
129(25),
5469-5489.
8.
Zhang, Yang; Li, Jiao; Gou, Guoxia; Wei, Ruru; Chen, Dongping; Su, Peifeng; Wu, Wei, Valence Bond Wave-Function-Based Automatic Diabatization Approach.
J. Phys. Chem. Lett. 2025,
16(31),
7921-7928.
9.
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.
10.
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.
11.
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.
12.
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.
13.
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.
14.
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.
15.
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.
16.
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.
17.
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.
18.
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.
19.
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.
20.
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.