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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,
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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.
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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,
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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,
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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.
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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.
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Su, Peifeng; Tang, Zhen; Wu, Wei, Generalized Kohn-Sham energy decomposition analysis and its applications.
WIREs Computational Molecular Science 2020,
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Zhang, Yang; Su, Peifeng; Lasorne, Benjamin; Braïda, Benoît; Wu, Wei, A Novel Valence-Bond-Based Automatic Diabatization Method by Compression.
The Journal of Physical Chemistry Letters 2020,
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Su, Peifeng; Tang, Zhen; Wu, Wei, Generalized Kohn-Sham energy decomposition analysis and its applications.
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Chen, Zhenhua; Wu, Wei, Ab initio valence bond theory: A brief history, recent developments, and near future.
The Journal of Chemical Physics 2020,
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Gu, Junjing; Wu, Wei; Stuyver, Thijs; Danovich, David; Hoffmann, Roald; Tsuji, Yuta; Shaik, Sason, Cross Conjugation in Polyenes and Related Hydrocarbons: What Can Be Learned from Valence Bond Theory about Single-Molecule Conductance?.
Journal of the American Chemical Society 2019,
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Zhou, Chen; Zeng, Chenyu; Ma, Bo; Ying, Fuming; Chen, Zhenhua; Wu, Wei, Novel implementation of seniority number truncated valence bond methods with applications to H22 chain.
The Journal of Chemical Physics 2019,
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Lin, Xuhui; Liu, Xin; Ying, Fuming; Chen, Zhenhua; Wu, Wei, Explicit construction of diabatic state and its application to the direct evaluation of electronic coupling.
The Journal of Chemical Physics 2018,
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Gu, Junjing; Wu, Wei; Danovich, David; Hoffmann, Roald; Tsuji, Yuta; Shaik, Sason, Valence Bond Theory Reveals Hidden Delocalized Diradical Character of Polyenes.
Journal of the American Chemical Society 2017,
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35.
Chen, Zhenhua; Chen, Xun; Wu, Wei, Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. I. Hamiltonian matrix elements between internally contracted excited valence bond wave functions.
The Journal of Chemical Physics 2013,
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Shaik, Sason; Danovich, David; Wu, Wei; Su, Peifeng; Rzepa, Henry S.; Hiberty, Philippe C., Quadruple bonding in C2 and analogous eight-valence electron species.
Nature Chemistry 2012,
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37.
Wu, Wei; Su, Peifeng; Shaik, Sason; Hiberty, Philippe C., Classical Valence Bond Approach by Modern Methods.
Chemical Reviews 2011,
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Shaik, Sason; Danovich, David; Wu, Wei; Hiberty, Philippe C., Charge-shift bonding and its manifestations in chemistry.
Nature Chemistry 2009,
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Song, Lingchun; Mo, Yirong; Zhang, Qianer; Wu, Wei, XMVB: A program for ab initio nonorthogonal valence bond computations.
Journal of Computational Chemistry 2005,
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