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赖文珍 副教授

专业: 物理化学

办公室:理工楼308

电子邮箱: wzlai@chem.ruc.edu.cn

 

教育及研究经历:

19989-20026月:四川大学化学学院 理学学士

20029-20056月:四川大学化学学院 物理化学硕士

20059-20086月:南京大学化学化工学院 理论与计算化学博士

20079-20083月:美国新墨西哥大学 访问学生

20088-20116月:以色列耶路撒冷希伯来大学化学系 博士后

20117-至今:中国人民大学化学系副教授      

 

主要研究领域:

l       金属酶催化反应机理及光谱的理论研究

l       生物无机及金属有机反应机理的理论研究

 

科研项目:

l       中国人民大学明德学者计划(2012.01-2014.12,项目负责人)

l       国家自然科学基金青年基金(2013.01-2015.12,项目负责人)

 

课程教学:

l       物理化学(本科生)

l       量子计算化学(研究生)

 

已发表论文:

42. 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.

41. 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.

40. 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.

39. 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.

38. 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.

37. 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.

36. 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.

35. 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.

34. Cao, R.; Lai, W. Z.; Du, P. W. Catalytic Water Oxidation at Single Metal Sites. Energy Environ. Sci. 2012, 5, 8134-8157.

33. 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.

32. 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.

31. 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.

30. 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.

29. 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.

28. 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.

27. 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.

26. 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.

25. 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.

24. 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.

23. 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.

22. Lai, W. Z.; Chen, H; Matsui, T.; Omori, K.; Unno, M. Ikeda-Saito, M.; Shaik, S. Enzymatic Ring Opening Mechanism of Verdoheme by Heme Oxygenase: A Combined X-ray Crystallography and QM/MM Study. J. Am. Chem. Soc. 2010, 132, 12960-12970.

21. Shaik, S.; Lai, W. Z.; Chen, H.; Wang Y. The Valence Bond Way: Reactivity Patterns of Cytochrome P450 Enzymes and Synthetic Analogs. Acc. Chem. Res. 2010, 43, 1154-1165.

20. Lai, W. Z.; Chen, H.; Cho, K.-B.; Shaik, S. External Electric Field Can Control the Catalysis Cycle of Cytochrome P450cam: A QM/MM Study. J. Phys. Chem. Lett. 2010, 1, 2082-2087.

19. Chen, H.; Lai, W. Z.; Shaik, S. Exchange-Enhanced H-Abstraction Reactivity of High-Valent Non-Heme Iron(IV)-Oxo from Coupled Cluster and Density Functional Theories. J. Phys. Chem. Lett. 2010, 1, 1533-1540.

18. Lai, W. Z.; Lin, S. Y.; Xie, D. Q.; Guo, H. Non-Adiabatic Dynamics of -state Photodissociation of Ammonia: A Four-Dimensional Wave Packet Study. J. Phys. Chem. A 2010, 114, 3121.

17. Chen, H.; Song, J. S.; Lai, W. Z.; Wu, W.; Shaik, S. Multiple Low-Lying States for Compound I of P450cam and Chloroperoxidase Revealed from Multireference Ab Initio QM/MM Calculations. J. Chem. Theory Comput. 2010, 6, 940-953.

16. Meir, R.; Chen, H.; Lai, W. Z.; Shaik, S. Oriented External Electric Fields Will Accelerate the Diels Alder Reaction of Maleic Anhydride and Cylopentadiene, and Control the Endo/Exo Selectivity. ChemPhysChem 2010, 11, 301-310.

15. Lai, W. Z.; Chen, H.; Cho, K.-B.; Shaik, S. Effects of Substrate, Protein Environment, and Proximal Ligand Mutation on Compound I and Compound 0 of Chloroperoxidase. J. Phys. Chem. A 2009, 113, 11763-11771.

14. Lai, W. Z.; Chen, H.; Shaik, S. What Kinds of Ferryl Species Exist for Compound II of Chloroperoxidase? A Dialog of Theory with Experiment. J. Phys. Chem. B 2009, 113, 7912-7917.

13. Kang, Y.; Chen, H.; Jeong, Y. J.; Lai, W. Z.; Bae, E. H.; Shaik S.; Nam, W. Reactivities of Iron(IV)-Oxo Porphyrin π-Cation Radicals Are Enhanced by Binding Electron-Donating Axial Ligands in Oxygenation Reactions. Chem. Eur. J. 2009, 15, 10039-10046.

12. Lai, W. Z.; Lin, S.Y.; Xie, D. Q.; Guo, H. Full-dimensional quantum dynamics of Ã-state photodissociation of ammonia: Absorption spectra. J. Chem. Phys. 2008, 129, 154311.

11. Huang, W. Y.; Lai, W. Z.; Xie, D. Q. First-principles study of decomposition of NH3 on Ir(100). Surf. Sci. 2008, 602, 1288-1294.

10. Lai, W. Z.; Huang, W.Y.; Xie D.Q. First-principles study of K adsorption on Pb(111). Phys. Chem. Chem. Phys. 2008, 10, 1669-1674.

9. Lai, W. Z.; Ran, H.; Xie, D.Q. First-principles study of adsorption of CN on Cu(111). J. Theor. Comput. Chem. 2007, 6, 523-529.

8. Huang, W. Y.; Lai, W. Z.; Xie, D. Q. A DFT investigation of sulfur adsorption on Ir(100) J. Theor. Comput. Chem. 2007, 6, 177-185.

7. Lai, W. Z.; Xie, D. Q. First-principles study of K and Cs adsorbed on Pd(111). J. Phys. Chem. B 2006, 110, 23904-23910.

6. Ke, Z. H.; Lai, W. Z.; Xie, D. Q.; Zhang, D. H. First-principles potential energy surfaces and vibrational states of H/Rh(111) at 0.25 and 1 monolayer coverages. J. Appl. Phys. 2006, 99, 113704.

5. Lai, W. Z.; Xie, D. Q.; Zhang, D. H. First-principles study of adsorption of methyl, coadsorption of methyl and hydrogen, and methane dissociation on Ni(100). Surf. Sci. 2005, 594, 83-92.

4. Lai, W. Z.; Xie, D. Q.; Yang, J. L.; Zhang, D. H. A first-principles potential energy surface and vibrtaional states for hydrogen on Cu(100). J. Chem. Phys. 2004, 121, 7434-7439.

3. Lai, W. Z.; Xie, D. Q. A DFT investigation of potential energy surface and vibrational properties of hydrogen adsorbed on the Rh(111) surface. Surf. Sci. 2004, 550, 15-20.

2. Xiao, H. Y.; Lai, W. Z.; Xie, D. Q.; Yan, G. S. Structures and vibrational frequencies of CO adlayers on the Rh(111) surface. Sci. China Ser. B, 2003, 46, 425-430.

1. Lai, W. Z.; Xiao H. Y.; Xie, D. Q. Density functional theory studies of adsorption and vibrational spectra of hydrogen on the Rh(111) surface. J. Chin. Chem. Soc. 2003, 50, 621-626.

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