理论与计算化学 Theoretical and Computational Chemistry
吴玮课题组: 量子化学计算方法与应用

Wei WU — Theoretical and Computational Chemistry

Group Members
Associate Professor Xinli Liao (廖新丽), Associate Professor Peifeng Su (苏培峰)

Selected Publications

  1. “Bonding Conundrums in the C2 Molecule: A Valence Bond Study”, P. Su, J. Wu, J. Gu, W. Wu, S. Shaik, P. C. Hiberty, J. Chem. Theor. Comput. In press.
  2. “VB Calculations on the Bimolecular (E2) Elimination Reaction. The Nature of the Transition State”, W. Wu, S. Shaik, H. W Saunders, J. Org. Chem. 2010, 75, 3722-3728.
  3. “Steric and Electronic Effects on the Heterolytic H2-Splitting by Phosphine-Boranes R3B/PR'3 (R=C6F5, Ph; R'=C6H2Me3, tBu, Ph, C6F5, Me, H): A Computational Study”, S. Gao, W. Wu, Y. Mo, Int. J. Quant. Chem. In press.
  4. “Multiple Low-Lying States for Compound I of P450cam and Chloroperoxidase Revealed from Multireference Ab Initio QM/MM Calculations”, H. Chen, J. Song, W. Lai, W. Wu, S. Shaik, J. Chem. Theor. Comput. 2010, 940-953.
  5. “An Excursion From Normal to Inverted C-C Bonds Shows A Clear Demarcation between Covalent and Charge-Shift C-C Bonds”, S. Shaik, Z. Chen, W. Wu, A. Stanger, D. Danovich, P. C. Hiberty, ChemPhysChem. 2009, 10, 2658-2669.
  6. “The B-H???H-P Dihydrogen Bonding in Ion-Pair Complexes [(CF3)3BH-][HPH3-n(Me)n+] (n=0-3) and Its Implication in H2 Elimination and Activation Reactions”, S. Gao, W. Wu, Y. Mo, J. Phys. Chem. A 2009, 113, 8108-8117.
  7. “Valence Bond Perturbation Theory. A Valence Bond Method that Incorporates Perturbation Theory”, Z. Chen, J. Song, S. Shaik, P. C. Hiberty, W. Wu, J. Phys. Chem. A 2009, 113, 11560-11569.
  8. “Is Cyclopropane Really the σ-Aromatic Paradigm?”, W. Wu, B. Ma, J. Wu, P. von R. Schleyer, Y. Mo, Chem. Euro. J. 2009, 15, 9730-9736.
  9. “New Concepts in Chemical Bonding: Charge-Shift Bonding and Its Manifestation in Chemistry”, S. Shaik, D. Danovich, W. Wu, P. C. Hiberty, Nature Chem. 2009, 1, 443-449.
  10. “Amine Oxidation by Cytochrome P450 – KIE as a Spin-State Reactivity Probe”, C. Li, W. Wu, K. B. Cho, S. Shaik, Chem. Euro. J. 2009, 15, 8492-8503.
  11. “Topology of Electron Charge Density. A Prospect from Valence Bond Theory”, L. Zhang, F. Ying, W. Wu, P. C. Hiberty, S. Shaik, Chem. Euro. J. 2009, 15, 2979-2989.
  12. “The Inverted Bond in [1.1.1]Propellane is a Charge-Shift Bond”, W. Wu, J. Gu, J. Song, S. Shaik, P. C. Hiberty, Angew. Chem. Int. Ed. 2009, 48, 1407-1410.
  13. “An Efficient Algorithm for Energy Gradients and Orbital Optimization in Valence Bond Theory”, L. Song, J. Song, Y. Mo, W. Wu, J. Comput. Chem. 2009, 30, 399-406.
  14. “The Covalent Excited States of Polyenes C2nH2n+2 (n = 2-8) and Polyenyl Radicals C2n-1H2n+1 (n = 2-8): An ab initio Valence Bond Study”, J. Gu, Y. Lin, B. Ma, W. Wu, S. Shaik, J. Chem. Theory Comput. 2008, 4, 2101-2107.
  15. “A Valence Bond Approach Based on Lewis Structures”, Z. Chen, L. Song, J. Song, W. Wu, J. Theor. Comput. Chem. 2008, 7, 655-668.
  16. “A Valence Bond Study of the Low-Lying States of the NF Molecule”, P. Su, W. Wu, S. Shaik, P. C. Hiberty, ChemPhysChem, 2008, 9, 1442 – 1452.
  17. “VBSM: A Solvation Model Based on Valence Bond Theory”, P. Su, W. Wu, C. P. Kelly, C. J. Cramer, D. G. Truhlar, J. Phys. Chem. A, 2008, 112, 12761-12768.
  18. “Heterolytic Bond Dissociation in Water: Why for C4H9Cl But not for C3H9SiCl?”, P. Su, L. Song, W. Wu, S. Shaik, P. Hiberty, J. Phys. Chem. A, 2008, 112, 2988-2997.
  19. “Which Oxidant is Really Responsible for Sulfur Oxidation by Cytochrome P450?”, C. Li, L. Zhang, C. Zhang, H. Hirao, W. Wu, S. Shaik, Angew. Chem. Int. Ed. 2007, 46, 8168-8170.
  20. “The Menshutkin Reaction H3N + CH3Cl → H3NCH3+ + Cl- in the Gas Phase and in Aqueous Solution: A Valence Bond Study”, P. Su, F. Ying, W. Wu, P. C. Hiberty, S. Shaik, ChemPhysChem, 2007, 8, 2603-2614.

吴玮 教授、博士生导师

 
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。

电话:(0592)2182825 (办公室)
传真:(0592)2184708
电子邮箱:weiwu@xmu.edu.cn

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。

 




Wei WU Professor

 
Ph. D. (1990), Xiamen University;
Post-doc (1992-1994), University of Pisa, Italy

Research Interests: Computational Methods of Quantum Chemistry; Nature of Chemical Bonding; Modeling of Chemical Reactivity.

Honors and Awards:
2002 National Scientific Projects for Distinguished Young Scholars, National Scientific Foundation of China
2004 Changjiang Professor, Ministry of Education, China