Education:

BS (1983),  Xiamen University

MS (1986),  Xiamen University

PhD (1990),     Xiamen University

Principal Research Interests:
Theoretical chemistry, quantum chemistry, and computational chemistry.

Selected Recent Publications:

1. 1. Song, J.; Chen, Z.; Shaik.; Wu, W., An Efficient Algorithm for Complete Active Space VBSCF Calculation, J. Comput. Chem. 2013, 34, 38-48.

2. 2. Wang, C.; Chen, Z.; Wu, W.; Mo, Y. How the Generalized Anomeric Effect Influences the Conformational Preference? Chem. Euro. J. 2013, 19, 1436-1444.

3. 3. 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.

4. 4. Chen, Z.; Chen, X.; Wu, W., Nonorthogonal Orbital Based N-body Reduced Density Matrices and Their Applications to Valence Bond Theory II: An Efficient Algorithm for Matrix Elements and Analytical Energy Gradients in VBSCF Method, J. Chem. Phys. 2013, 138, 164120.

5. 5. Wang, C.; Ying, F.; Wu, W.; Mo, Y., How Solvent Influences the Anomeric Effect: Roles of Hyperconjugative versus Steric Interactions on the Conformational Preference, J. Org. Chem. 2014, 79, 1571-1581.

6. 6. Su, P.; Jiang, Z.; Wu, W., Energy Decomposition Scheme Based on the Generlizaed Kohn-Sham Scheme, J. Phys. Chem. A 2014, 118, 2531-2542.

7. 7. Wu, W.; Zhang, H.; Braid, B.; Shaik, S., Hiberty, P. C., The V State of Ethylene: Valence Bond Takes up the Challenge, Theor. Chem. Acc. 2014, 133, 1441.

8. 8. Shaik, S.; Danovich, D.; Wu, W.; Hiberty, P. C., Valence Bond Perspective of the Chemical Bond, Book Chapter, G. Frenking and S. Sahik (eds), The Chemical Bond. Fundamental Aspects of Chemical Bonding, pp. 159-198, Wiley-VCH, 2014, Weinheim.

9. 9. Zhang, H.; Danovich, D.; Wu, W.; Braida, B.; Hiberty, P. C.; Shaik, S., Charge-Shift Bonding Emerges as a Distinct Electron-Pair Bonding Family from Both Valence Bond and Molecular Orbital Theories, J. Chem. Theor. Comput. 2014, 10, 2410-2418.

10. 10. Chen, Z.; Chen, X.; Ying, F.; Gu, J.; Zhang, H.; Wu, W., Nonorthogonal Orbital Based N-body Reduced Density Matrices and Their Applications to Valence Bond Theory. III. Second-Order Perturbation Theory Using Valence Bond Self-Consistent Field Function as Reference, J. Chem. Phys. 2014, 141, 134118.

11. 11. Chen, X.; Chen, Z.; Wu, W., Nonorthogonal Orbital Based N-body Reduced Density Matrices and Their Applications to Valence Bond Theory. IV. The Automatic Implementation of the Hessian Based VBSCF Method, J. Chem. Phys. 2014, 141, 194113.

12. 12. Chen, Z.; Ying, F.; Chen, X.; Song, J.; Su, P.; Song, L.; Mo, Y.; Zhang, Q.; Wu, W., XMVB 2.0: A New Version of Xiamen Valence Bond Program, Int. J. Quant. Chem. 2015, 115, 731-737.

13. 13. Chen, Z.; Zhou, Z.; Wu, W., Seniority Number in Valence Bond Theory, J. Chem. Theory. Comput. 2015, 11, 4102-4108.

14. 14. Huang, J.; Li, C.; Wang, B.; Sharon, D.; Wu, W.; Shaik, S., Selective Chlorination of Substrates by Halogenase SyrB2 is Controlled by the Protein According to a Combined QM/MM and MD Study, ACS Catalysis 2016, 6, 2694-2704.

15. 15. Mo, Y.; Zhang, H.; Su, P.; Jarowski, P. D.; Wu, W., Intramolecular Multi-Bond Strain: The Unrecognized Side of the Dichotomy of Conjugated Systems, Chem. Sci. 2016, 7, 5872-5878.

16. 16. Zhang, H.; Wu, W.; Ahmed, B.; Mezei, G.; Mo, Y., Adjacent Lone Pair (ALP) Effect: A Computational Approach for Its Origins, Chem. Euro. J. 2016, 22, 1-8.

17. 17. Gong, X.; Chen, Z.; Wu, W., The Application of Cholesky Decomposition in Valence Bond Calculation, J. Comput. Chem. 2016, 37, 2157-2162.

18. 18. Chen, Z.; Zhang, Y.; Gong, X., Ying, F.; Su, P.; Wu, W., A Hamiltonian matrix correction based density functional valence bond method, J. Chem. Theor. Comput. 2017, 13, 627-634.

19. 19. 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.

20. 20. Jiang, X.; Zhang, H.; Wu, W.; Mo, Y., A Critical Check for the Role of Resonance in Intramolecular Hydrogen Bonding, Chem. Euro. J. 2017, 23, 16885-16891.