曹泽星

最新更新日期:2014-12-18 9:08:02     浏览次数:6726次     
电话:(0592)2186081 (实验室)
传真:(0592)2183047
电子邮箱:zxcao@xmu.edu.cn
更新个人信息
个人简历:
博士(四川大学,1993)
博士后(厦门大学化学化工学院)
研究助理(Texas A&M大学化学系)
洪堡学者(Bonn大学物理与理论化学研究所)
J. Theory Comput. Chem. 副主编(2007-)
入选教育部跨世纪人才计划(2002)
中国高校自然科学一等奖(第四完成人)
研究兴趣:
理论与计算化学,包括分子激发态、分子光谱与光化学;无机与金属有机化学反应机理;复杂体系计算方法与生物相关体系计算模拟;计算材料学。
近期主要代表论著:
  1. “A Proton-Shuttle Reaction Mechanism for Histone Deacetylase 8 and the Catalytic Role of Metal Ions ”, R.-B. Wu, S.-L. Wang, N.-J. Zhou, Z.-X. Cao, Y.-K. Zhang*, J. Am. Chem. Soc. 2010, 132, 9471-9479.
  2. “A Flexibility of Catalytic Zinc Coordination in Thermolysin and HDAC8: A Born-Oppenheimer ab Initio QM/MM Molecular Dynamics Study ”, R.-B. Wu, P. Hu, S.-L. Wang, Z.-X. Cao, Y.-K. Zhang*, J. Chem. Theory Comput. 2010, 6, 337-343.
  3. “Structural and electronic properties of the fully hydrogenated boron nitride sheets and nanoribbons: Insight from first-principles calculations”, S.-B. Tang, Z.-X. Cao*, Phys. Chem. Chem. Phys. 2010, 12, 32313-2320.
  4. “Theoretical studies on structures and electronic spectra of linear HC2n+1H+ (n=2-7) ”, J.-L. Zhang, X.-G. Guo, Z.-X. Cao*, Int. J. Mass Spectr. 2010, 290, 113-119.
  5. “Structural and electronic properties of the fully hydrogenated boron nitride sheets and nanoribbons: Insight from first-principles calculations”, S.-B. Tang, Z.-X. Cao*, Chem. Phys. Lett. 2010, 488, 67-72
  6. “Defect-induced chemisorption of nitrogen oxides on (10,0) single-walled carbon nanotubes: Insights from density functional calculations”, S.-B. Tang, Z.-X. Cao*, J. Chem. Phys. 2009, 131, 144307
  7. “Selective Synthesis of Osmanaphthalene and Osmanaphthalyne via Intramolecular C-H Activation”, B. Liu, H.-J. Xie, H.-J. Wang, L.-Q. Wang, Q.-Y. Zhao, J.-X. Chen, T.-B. Wen, Z.-X. Cao*, H.-P. Xia*, Angew. Chem. Int. Ed. 2009, 48, 5461-5464.
  8. “Osmapyridine and Osmapyridinium from a Formal [4+2] Cycloaddition Reaction”, B. Liu, H.-J. Wang, H.-J .Xie, B.-R. Zeng, J.-X. Chen, J. Tao, T.-B. Wen, Z.-X. Cao, H.-P. Xia*, Angew. Chem. Int. Ed. 2009, 48, 5430-5434.
  9. “Theoretical study on the dual fluorescence of 2-(4-cyanophenyl)-N,N-dimethylaminoethane and its deactivation pathway”, X. Chen, Y. Zhao, Z.-X. Cao*, J. Chem. Phys. 2009, 130, 144307
  10. “Functional Role of Asp160 and the Deprotonation Mechanism of Ammonium in the Escherichia coli Ammonia Channel Protein AmtB”, Y.C. Lin, Z.X. Cao*, Y.R. Mo*, J. Phys. Chem. B 2009, 113, 4922-4929
  11. “Broad Substrate Specificity and Catalytic Mechanism of Pseudomonas stutzeri L-Rhamnose Isomerase: Insights from QM/MM Molecular Dynamics Simulations”, R.-B. Wu, H.-J. Xie, Y.-R. Mo*, Z.-X. Cao*, J. Phys. Chem. A 2009, 113, 11595-11603
  12. “Electronic spectra of the linear polyyne cations HC2nH+ (n=2-8): An ab initio study”, J.-L. Zhang, X.-G. Guo, Z.-X. Cao*, J. Chem. Phys. 2009, 131, 144307
  13. “Combined quantum mechanics/molecular mechanics study on the reversible isomerization of glucose and fructose catalyzed by Pyrococcus furiosus phosphoglucose isomerase”, R.-B. Wu, H.-J. Xie, Z.-X. Cao*, Y.-R. Mo, J. Am. Chem. Soc. 2008, 130, 7022-7031.
  14. “Exploring the interstitial atom in the FeMo cofactor of nitrogenase: Insights from QM and QM/MM calculations”, H.-J. Xie, R.-B. Wu, Z.-H. Zhou, Z.-X. Cao*, J. Phys. Chem. B 2008, 112, 11435-11439
  15. “Effects of Electron Attachment on C5'-O5' and C1'-N1 Bond Cleavages of Pyrimidine Nucleotides: A Theoretical Study”, H.-J. Xie, R.-B. Wu, F. Xia, Z.-X. Cao*, J. Comput. Chem. 2008, 29, 2025-2032
  16. “Zigzag boron-carbon nanotubes with quasi-planar tetracoordinate carbons”, C.-J. Zhang, W.-X. Sun, Z.-X. Cao*, J. Am. Chem. Soc. 2008, 130, 5638-5639
  17. “QM/MM Study of Catalytic Methyl Transfer by the N5-Glutamine SAM-Dependent Methyltransferase and Its Inhibition by the Nitrogen Analogue of Coenzyme”, R.-B. Wu, Z.-X. Cao*, J. Comput. Chem. 2008, 29, 350-357.
  18. “What definitively controls the photochemical activity of methylbenzonitriles and methylanisoles? Insights from theory”, X.-F. Xu, Z.-X. Cao*, Q.-E. Zhang, J. Phys. Chem. A 2007, 111, 5775-5783.
  19. “Theoretical Study on the Singlet Excited State of Pterin and Its Deactivation Pathway”, X. Chen, X.-F. Xu, Z.-X. Cao*, J. Phys. Chem. A 2007, 111, 9255-9262.
  20. “Deprotonation Mechanism of NH4+ in the Escherichia coli Ammonium Transporter AmtB: Insights from QM and QM/MM Calculations”, Z.-X. Cao*, Y.-R. Mo*, W. Thiel, Angew. Chem. Int. Ed.. 2007, 46, 6811-6815



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