赖文珍 - 中国人民大学

研究领域

金属酶催化反应机理及光谱的理论研究生物无机及金属有机反应机理的理论研究

近期论文

查看导师新发文章（温馨提示：请注意重名现象，建议点开原文通过作者单位确认）

Usharani, D.; Lai, W. Z.; Li, C. S.; Chen, H.; Shaik, S. A Tutorial for Understanding Chemical Reactivity Through The Valence Bond Approach. Chem. Soc. Rev. 2014, 43, 4968-4988. Zhang, R.; Liang, Z. N.; Han, A.; Wu, H. T.; Du, P. W.*; Lai, W. Z.*; Cao R.* Structural, Spectroscopic and Theoretical Studies of A Vapochromic Platinum(II) Terpyridyl Complex. CrystEngComm, 2014, 16, 5477-5742. Dong, G.; Lai, W. Z.* Reaction Mechanism of Homoprotocatechuate 2,3-Dioxygenase with 4-Nitrocatechol: Implications for the Role of Substrate. J. Phys. Chem. B, 2014, 118, 1791-1798. Lei, H. T.; Han, A.; Li, F. W.; Zhang, M. N.; Han, Y. Z.; Du, P. W.*; Lai, W. Z.*; Cao R.* Electrochemical, Spectroscopic and Theoretical Studies of a Simple Bifunctional Cobalt Corrole Catalyst for Oxygen Evolution and Hydrogen Production. Phys. Chem. Chem. Phys. 2014, 16, 1883-1893. Dong, G.; Shaik, S.; Lai, W. Z.* Oxygen Activation by Homoprotocatechuate 2,3-Dioxygenase: A QM/MM Study Reveals the Key Intermediates in the Activation Cycle. Chem. Sci. 2013, 4, 3624-3635. Kang, R. H.; Lai, W. Z.; Yao, J. N.; Shaik, S.; Chen, H. How Accurate Can Local Coupled Cluster Approach be in Computing Activation Energy of Late Transition Metal-Catalyzed Reaction? J. Chem. Theory Comput. 2012, 8, 3119-3127. Lai, W. Z.*; Yao, J. N.; Shaik, S.; Chen, H.* Which Density Functional Is the Best in Computing Activation Energies of C-H Activation by Late Platinum Group Pincer Complexes? J. Chem. Theory Comput. 2012, 8, 2991-2996. Lai, W. Z.*; Cao, R.*; Dong, G.; Shaik, S.; Yao, J. N.; Chen, H.* Why Is Cobalt the Best Transition Metal in Transition Metal Hangman Corroles for O-O Bond Formation During Water Oxidation? J. Phys. Chem. Lett. 2012, 3, 2315-2319. Cao, R.; Lai, W. Z.; Du, P. W. Catalytic Water Oxidation at Single Metal Sites. Energy Environ. Sci. 2012, 5, 8134-8157. Li, D.-D.; Han, R.-M.; Liang, R.; Chen, C.-H.; Lai, W. Z.; Zhang, J.-P.; Skibsted, L. H. Hydroxyl Radical Reaction with Trans-Resveratrol: Initial Carbon Radical Adduct Formation Followed by Rearrangement to Phenoxyl Radical. J. Phys. Chem. B 2012, 116, 7154-7161. Lai, W. Z.; Li, C. S.; Chen, H.; Shaik, S. Hydrogen-Abstraction Reactivity Patterns from A to Y: The Valence Bond Way. Angew. Chem., Int. Ed. 2012, 51, 5556-5578. Usharani, D.; Zazza, C.; Lai, W. Z.; Chourasia, M.; Waskell, L.; Shaik, S. A Single-Site Mutation (F429H) Converts the Enzyme CYP 2B4 into a Heme Oxygenase: A QM/MM Study. J. Am. Chem. Soc. 2012, 134, 4053-4056. Chen, H.; Cho, K.-B.; Lai, W. Z.; Nam, W.; Shaik, S. Dioxygen Activation by a Non-Heme Iron(II) Complex: Theoretical Study toward Understanding Ferric-Superoxo Complexes. J. Chem. Theory Comput. 2012, 8, 915-926. Chen, H.; Lai, W. Z.; Yao, J. N.; Shaik, S. Perferryl FeV-oxo Nonheme Complexes: Do They Have High-Spin or Low-Spin Ground States. J. Chem. Theory Comput. 2011, 7, 3049-3053. Lai, W. Z.; Chen, H.; Cohen, S.; Shaik, S. Will P450cam Hydroxylate or Desaturate Alkanes? QM and QM/MM Studies. J. Phys. Chem. Lett. 2011, 2, 2229-2235. Schyman, P.; Lai, W. Z.; Chen, H.; Wang, Y.; Shaik, S. Dopamine Formation Catalyzed by the Enzyme Cytochrome P450 (CYP2D6): Aromatic Hydroxylation Proceeds via a Rebound Mechanism. J. Am. Chem. Soc. 2011, 133, 7977-7984. Lai, W. Z.; Shaik, S. Can Ferric-Superoxide Act as a Potential Oxidant in P450cam? QM/MM Investigation of Hydroxylation, Epoxidation, and Sulfoxidation. J. Am. Chem. Soc. 2011, 133, 5444-5452. Smith, G. K.; Lin, S.; Lai, W. Z.; Datye, A.; Xie, D. Q.; Guo, H. Initial steps in methanol steam reforming on PdZn and ZnO surfaces: Density functional theory studies. Surf. Sci. 2011, 605, 750-759. Chen, H.; Lai, W. Z.; Shaik, S. Multireference and Multiconfiguration Ab Initio Methods in Heme Related Systems: What have We Learned So far? J. Phys. Chem. B (invited review article) 2011, 115, 1727-1742. Cho, K.-B.; Lai, W. Z.; Hamberg, M.; Raman, C. S.; Shaik, S. The Reaction Mechanism of Allene Oxide Synthase: Interplay of Theoretical QM/MM Calculations and Experimental Investigations. Arch. Biochem. Biophys. 2011, 507, 14-25.