吴玮 - 厦门大学 - 固体表面物理化学国家重点实验室

个人简介

厦门大学教授(1995-) 意大利比萨大学博士后(1992-1994) 厦门大学博士(1990) 厦门大学硕士(1986) 厦门大学学士(1983)

研究领域

价键理论方法，大分子的量子化学计算方法，化学反应理论研究。

近期论文

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Wu, W.; Su, P.; Shaik, S.; Hiberty, P. C., Classical Valence Bond Approach by Modern Method, Chem. Rev. 2011, 111, 7557-7593. Shaik, S.; Danovich, D.; Wu, W.; Hiberty, P. C., New Concepts in Chemical Bonding: Charge-Shift Bonding and Its Manifestation in Chemistry, Nature Chem. 2009, 1, 443-449. Wu, W.; Ma, B.; Wu, J.; Schleyer, P. von R.; Mo, Y., Is Cyclopropane Really the σ-Aromatic Paradigm? Chem. Euro. J. 2009, 15, 9730-9736. Wu, W.; Gu, J.; Song, J.; Shaik, S.; Hiberty, P. C., The “Inverted” Bond in [1.1.1]Propellane is a Charge-Shift Bond. Angew. Chem. Int. Ed. 2009, 48, 1407-1410. Gu, J.; Lin, Y.; Ma, B.; Wu, W.; Shaik, S., 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. Chem. Theory Comput. 2008, 4, 2101-2107. Chen, Z.; Song, L.; Song, J.; Wu, W., A Valence Bond Approach Based on Lewis Structures. J. Theor. Comput. Chem. 2008, 7, 655-668. Song, L.; Song, J.; Mo, Y.; Wu, W., An Efficient Algorithm for Energy Gradients and Orbital Optimization in Valence Bond Theory. J. Comput. Chem. 2008, 30, 399-406. Su, P.; Wu, W.; Kelly, C.P.; Cramer, C.J.; Truhlar, D.G., VBSM: A Solvation Model Based on Valence Bond Theory. J. Phys. Chem. A, 2008, 112, 12761-12768. Li, C.; Zhang, L.; Zhang, C.; Hirao, H.; Wu, W.; Shaik, S., Which Oxidant is Really Responsible for Sulfur Oxidation by Cytochrome P450? Angew. Chem. Int. Ed. 2007, 46, 8168-8170. Song, L.; Wu, W.; Hiberty, P.C.; Shaik, S., Identity SN2 Reactions X- + CH3X　 XCH3 + X- (X = F, Cl, Br, and I) in Vacuum and in Aqueous Solution: A Valence Bond Study. Chem. Euro. J. 2006, 12, 7458－7466. Hiberty, P.C.; Megret, C.; Song, L.; Wu, W.; Shaik, S., Barriers of Hydrogen Abstraction vs Halogen Exchange an Experimental Manifestation of Charge-Shift Bonding. J. Am. Chem. Soc. 2006, 128, 2836-2843. Li, C.; Wu, W.; Kumar, D.; Shaik, S., Kinetic Isotope Effect is a Sensitive Probe of Spin State Reactivity in C-H Hydroxylation of N, N-Dimethyl Aniline by Cytochrome P450. J. Am. Chem. Soc. 2006, 128, 394-395. 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. Mo, Y.; Song, L.; Wu, W.; Zhang, Q., Charge Transfer in the Electron Donor-Acceptor Complex BH3NH3. J. Am. Chem. Soc. 2004, 126, 3974-3982. Song, L.; Wu, W.; Zhang, Q.; Shaik, S., VBPCM: A Valence Bond Method that Incorporates a Polarizable Continuum Model. J. Phys. Chem. A. 2004, 108, 6017-6024. Su, P.; Song, L.; Wu, W.; Hiberty, P. C.; Shaik, S., Valence Bond Calculations of Hydrogen Transfer Reactions: A General Predictive Pattern Derived from Theory. J. Am. Chem. Soc. 2004, 126, 13539－13549. Luo, Y.; Song, L.; Wu, W.; Danovich, D.; Shaik, S., The Ground and Excited States of Polyenyl Radicals C2n-1H2n+1 (n = 2-13): A Valence Bond Study. Chem. Phys. Chem., 2004, 5, 515-528. Mo, Y.; Wu, W.; Song, L.; Lin, M.; Zhang, Q.; Gao, J., The Magnitude of Hyperconjugation in Ethane: a Perspective from ab initio Valence Bond Theory. Angew. Chem. Int. Ed. 2004, 43, 1986-1990; Andew. Chem. 2004,116, 2020-2024. Song, L.; Wu, W.; Hiberty, P. C.; Danovich, D.; Shaik, S., An Accurate Barrier for the Hydrogen Exchange Reaction from Valence Bond Theory: Is This Theory Coming of Age? Chem. Eur. J. 2003, 9, 4540-4547. Wu, W.; Mo, Y.; Cao, Z.; Zhang, Q., A Spin-Free Approach for Valence Bond Theory and its Application. Valence Bond Theory, (D. L. Cooper ed.), Elsevier Science, Amsterdam, 2002, 143. Wu, W.; Shaik, S.; Jr, S., W. H, Comparative Study of Identity Proton-Transfer Reactions between Simple Atoms or Groups by VB Methods. J. Phys. Chem. A. 2002, 106, 11616-11622. Wu, W.; Song, L.; Cao, Z.; Zhang, Q.; Shaik, S., Valence Bond Configuration Interaction: a Practical ab initio Valence Bond Method that Incorporates Dynamic Correlation. J. Phys. Chem. A. 2002, 106, 2721-2726. Wu, W.; Luo, Y.; Song, L.; Shaik, S., VBDFT(s)-A Semi-Empirical Valence Bond Method: Applications to Linear Polyenes Containing Oxygen and Nitrogen Heteroatom. Phys. Chem. Chem. Phys. 2001, 3, 5459-5465.