曹泽星


四川大学硕士(1990)、博士(1993)
厦门大学博士后(1995-1997)
Texas A&M 大学研究助理(1999-2000)
德国Bonn大学洪堡学者(2000-2001)
厦门大学教授(2001- )
教育部跨世纪优秀人才培养计划(2002)




研究方向:

  • 量子化学与分子光谱学,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的理论研究;
  • 多参考组态相互作用方法和组合计算方法的发展与应用;
  • 金属酶模拟

近期主要论文:

  1. RB Wu, HJ Xie, Z. Cao, YR. Mo, Combined quantum mechanics/molecular mechanics study on the reversible isomerization of glucose and fructose catalyzed by Pyrococcus furiosus phosphoglucose isomerase. J. Am. Chem. Soc. 2008, 130, 7022-7031.
  2. Z. Cao, YR. Mo, Computational Characterization of the Elusive C-Cluster of Carbon Monoxide Dehydrogenase. J. Theor. Comput. Chem. 2008, 7, 473-484.
  3. HJ Xie, RB Wu, ZH Zhou, Z. Cao, Exploring the interstitial atom in the FeMo cofactor of nitrogenase: Insights from QM and QM/MM calculations.
  4. Phys. Chem. B. 2008, 112, 11435-11439.
  5. CJ Zhang, WX Sun, Z. Cao, Zigzag boron-carbon nanotubes with quasi-planar tetracoordinate carbons. J. Am. Chem. Soc. 2008, 130, 5638-5639.
  6. RB Wu, Z. Cao, QM/MM Study of Catalytic Methyl Transfer by the N5-Glutamine SAM-Dependent Methyltransferase and Its Inhibition by the Nitrogen Analogue of Coenzyme. J. Comput. Chem. 2008, 29, 350-357.
  7. HJ Xie, RB, Wu, F. Xia, Z. Cao, Effects of Electron Attachment on C5'-O5' and C1'-N1 Bond Cleavages of Pyrimidine Nucleotides: A Theoretical Study. J. Comput. Chem. 2008, 29, 2025-2032.
  8. Z. Cao, Y. Mo, W. Thiel, Deprotonation Mechanism of NH4+ in the Escherichia coli Ammonium Transporter AmtB: Insights from QM and QM/MM Calculations. Angew. Chem. Int. Ed. 2007, 46, 6811-6815.
  9. F. Xia, Z. Cao, Reaction Mechanisms for C-O Bond Coupling from Pt4CH2+ and O2: A Relativistic Density Functional Study. Organometallics, 2007, 26, 6076-6081.
  10. X. Chen, XF Xu, Z.Cao, Theoretical Study on the Singlet Excited State of Pterin and Its Deactivation Pathway. J. Phy. Chem. A, 2007, 111, 9255-9262.
  11. XF Xu, Z. Cao, Q. Zhang, What definitively controls the photochemical activity of methylbenzonitriles and methylanisoles? Insights from theory.J. Phys. Chem. A 2007, 111, 5775-5783.
  12. XF Xu, Z. Cao, Q. Zhang, Computational Characterization of Low-Lying States and Intramolecular Charge Transfers in N-Phenylpyrrole and the Planar Rigidized Fluorazene. J.Phys. Chem. A 2006, 110, 1740.
  13. F. Xia, Z. Cao, Relativistic DFT studies of dehydrogenation of methane by Pt cationic clusters: cooperative effect of bimetallic clusters. J. Phys. Chem. A 2006, 110, 10078-10083.
  14. F. Xia, J. Chen, Z. Cao, Relativistic Density Functional Study on the Dehydrogenation Reactivity of PtMCH2+ (M=Cu, Ag, Au, Pt) toward NH3. Chem. Phys. Letters 2006, 418, 386.
  15. F. Xia, J. Chen, K. Zeng, Z. Cao, Density Functional Characterization of Reactions of Bimetallic Carbenes PtMCH2+(M=Pt,Au) With NH3 In the Gas Phase.Organometallics, 2005, 24, 1845-1851.
  16. XF Xu, Z. Cao, Q. Zhang, Theoretical Study of Photoinduced-Charge-Transfer Singlet and Triplet Excited States of 4-Dimethylaminobenzonitrile and Its Derivatives.J. Chem. Phys. 2005, 122, 194305.
  17. Z. Cao, Q. Zhang, Effects of Chain Length and Au Spin-Orbit Coupling on 3(ππ*) Emission from Bridging Cn2- Units: Theoretical Characterization of Spin-Forbidden Radiative Transitions in Metal-Capped One-Dimensional Carbon Chains H3PAu(C?C)nAuPH3. Chem. Eur. J. 2004, 10, 1920.
  18. Z. Cao, H. Wan, Q. Zhang, Density Functional Characterization of N2 Dissociation on the step of Ruthenium clusters, J. Chem. Phys., 2003,119, 9178-9182.
  19. Z. Cao, Y. Wang, J. Zhu, W. Wu, Q. Zhang, Static Polarizabilities of Copper Cluster Monocarbonyls Cun(CO) (n=2-13) and Selectivity of CO Adsorption on Copper Clusters. J. Phys. Chem. B, 2002,106, 9649-9654.
  20. Z. Cao, Q. Zhang, S. D. Peyerimhoff, Theoretical Characterization of Photoisomerization Channels of Dimethylpyridines on the Singlet and Triplet Potential Energy Surfaces.Chem. Eur. J., 2001, 7, 1927-1935.
  21. Z. Cao,, M. B. Hall, Modeling the Active Sites in Metalloenzymes. 3. Density Functional Calculations of [Fe]-Hydrogenase: Vibrational Frequencies of the Redox States and Reaction Mechanism at the Diiron Active Center. 2001, J. Am. Chem. Soc., 123, 3734-3742.

联系方式:

361005 厦门大学化学化工学院化学系、固体表面物理化学国家重点实验室 曹泽星教授
办公室地址:厦门大学卢嘉锡楼 226室
电话:0592-2186081(实验室)
传真:0592-2183047
E-mail: zxcao@xmu.edu.cn
课题组主页 http://ctc.xmu.edu.cn/zxcao/index.html