Wei Wu

Professor, Xiamen University

Wei Wu received his B.Sc. (1983) in physics and his Ph.D. (1990) in theoretical chemistry from Xiamen University. From 1992 to 1994, he worked as a postdoctoral fellow with Roy McWeeny at University of Pisa, and then he went back to Xiamen University as an associate Professor. In 1995, he became full Professor, and he is currently Nanqiang Distinguished Professor of Xiamen University. His research fields focus on the methodology developments in quantum chemistry, especially in ab initio valence bond theory and its implementation. He authored the XMVB software, which is an ab initio valence bond program. He has published over 240 papers and 10 Chapters.

Research Interests

  • Valence Bond theory
  • Multi-reference Density Functional Theory
  • Chemical Bonding Theory

Selected Publications

  • Zheng, P.; Zhou, C.;* Ying, F.; Wu, W., Symmetric Group Semiempirical Valence Bond Method for Large Conjugated Molecules, J. Chem. Theor. Comput., in press.
  • Zhou, C.;* Wu, X.; Ying, F.; Wu, W.,* Ab Initio Valence Bond Theory for Strongly Correlated Systems, J. Chem. Theor. Comput., in press.
  • Ji, C.; Zhang, Y.; Ying, F.; Zhou, C.;* Wu, W.,* Low-Rank Algorithms for Ab Initio Valence Bond Approaches, J. Chem. Theor. Comput., 2025, 21, 2462-2471.
  • Guo, M.; Wu, X.; Wu, W.;* Zhou, C.,* Ab Initio Valence Bond Based Molecular Dynamics: A Study of SN2 Reaction Mechanisms, J. Phys. Chem. A., 2025, 129, 2361-2370.
  • Wu, X.; Cao C.; Zhou, C.;* Wu, W.,* Hybrid Density Functional Valence Bond Method with Multistate Treatment, J. Chem. Theor. Comput. 2024, 20, 1157.
  • Lin, X.;* Wu, W.;* Mo, Y.,* A Planar Four-Membered Diboron Actinide Compound with Double Möbius Aromaticity, J. Am. Chem. Soc., 2023, 145， 8107-8113.
  • Zheng, P.; Gan, Z.; Zhou, C.;* Su, P.; Wu, W.,* λ-DFVB(U): A Hybrid Density Functional Valence Bond Method Based on Unpaired Electron Density, J. Chem. Phys., 2022, 156, 204103.
  • Chen, Z.;* Song, J.; Chen, X.; Zhou, C.; Wu, W.,* N-body Reduced Density Matrices Based Valence Bond Theory and Its Applications in Diabatic Electronic-structure Computations, Acc. Chem. Res., 2021, 54, 3895-3905.
  • Tang, Z.; Song, Y.; Zhang, S.; Wang, W.; Xu, Y.; Wu, D.; Wu, W.;* Su, P.,* XEDA, A Fast and Multipurpose Energy Decomposition Analysis Program, J. Comput. Chem., 2021, 42, 2341-2351.
  • Chen, Z.;* Wu, W.,* Ab initio Valence Bond Theory: Brief History, Recent Developments and Near Future, J. Chem. Phys. (Perspective), 2020, 153, 090902.
  • Su, P.;* Tang, Z.; Wu, W.,* Generalized Kohn-Sham Energy Decomposition Analysis Scheme and Its Applications, WIREs, Comput. Mol. Sci., 2020, 10, e1460.
  • Zhou, C.; Z.; Zeng, C.; Ma, B.; Ying, F.; Chen, Z.;* Wu, W.,* Novel Implementation of Seniority Number Truncated Valence Bond Method with Applications to H22 Chain, J. Chem. Phys., 2019, 151, 194107.
  • Gu, J.; Wu, W.;* Stuyver, T.; Danvich, D.; Hoffmann, R.;* Tsuji, Y.; Shaik, S.,* Cross Conjugation in Polyenes and Related Hydrocarbons: What Can Be Learned from Valence Bond Theory about Single-Molecule Conductance?, J. Am. Chem. Soc., 2019, 141, 6030-6047.
  • Lin, X.; Liu, X.; Ying, F.; Chen, Z.;* Wu, W.,* Explicit Construction of Diabatic State and the Evaluation of Electronic Coupling, J. Chem. Phys., 2018, 149, 044112.
  • Gu, J.; Wu, W.;* Danovich, D.; Hoffmann R.;* Tsuji, Y.; Shaik, S.,* Valence Bond Theory Reveals the Hidden Delocalized-Diradical Character of Polyenes, J. Am. Chem. Soc. 2017, 139, 9302–9316.
  • Chen, Z.; Chen, X.; Wu, W.,* 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, J. Chem. Phys., 2013, 138, 164119.
  • Shaik, S.;* Danavich, D.; Wu, W.; Su, P.; Rzepa, H.; Hiberty, P. C., Quadruple bonding in C2 and analogous eight-valence electron species, Nature Chem. 2012, 4, 195-200.
  • Wu, W.; Su, P.; Shaik, S.; Hiberty, P. C., Classical Valence Bond Approach by Modern Methods, Chem. Rev., 2011, 111, 7557-7593.
  • Shaik, S.; Danovich, D.; Wu, W.; Hiberty, P. C., Charge-shift bonding and its manifestations in chemistry, Nature Chem. 2009, 1, 443-449.
  • Song, L.; Mo, Y.; Zhang, Q.; Wu, W., XMVB: A Program for ab initio Nonorthogonal Valence Bond Computations. J. Comput. Chem., 2005, 26, 514-521.