厦门大学化学化工学院结构化学研究所导师介绍：吴玮

  吴玮
  教授、博士生导师
  电话：（0592）2182825 （办公室）
  传真：（0592）2184708
  电子邮箱：weiwu@xmu.edu.cn更新个人信息
  个人简历：
  博士(厦门大学，1990)
  博士后(意大利比萨大学，1992-1994)
  先后获得教育部高校青年教师奖、国家杰出青年科学基金、长江学者奖励计划特聘教授。
  研究兴趣：
  量子化学计算方法的发展；化学键本质；化学反应的理论研究。
  近期主要代表论著：
  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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. Chen, Z.; Zhou, Z.; Wu, W., Seniority Number in Valence Bond Theory, J. Chem. Theory. Comput. 2015, 11, 4102-4108.
  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. 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. 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. Gong, X.; Chen, Z.; Wu, W., The Application of Cholesky Decomposition in Valence Bond Calculation, J. Comput. Chem. 2016, 37, 2157-2162.
  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. 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. 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.