曹泽星 - 厦门大学 - 固体表面物理化学国家重点实验室

个人简介

Group Homepage：http://ctc.xmu.edu.cn/zxcao/ 厦门大学教授（2001-） Bonn大学洪堡学者（2000-2001） Texas A&M 大学研究助理（1999-2000）厦门大学博士后（1995-1997）四川大学博士(1993) 四川大学硕士(1990)

研究领域

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金属酶模拟多参考组态相互作用方法和组合计算方法的发展与应用

近期论文

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Y. Mo, L. Song, Y. Lin, M. Liu, Z. Cao, W. Wu, Block-Localized Wavefunction (BLW) Based Two-State Approach for Charge Transfers between Phenyl Rings. J. Chem. Theory Comput., 2012, 8, 800-805. Y. Li, Z. Deng, X. Xu, H. Wu, Z. Cao, Q. Wang, Methanol triggered ligand flip isomerization in a binuclear copper(I) complex and the luminescence response. Chem. Commun, 2011, 47, 9179-9181. B. Wang, Z. Cao, Acid-Catalyzed Reactions of Twisted Amides in Water Solution: Competition between Hydration and Hydrolysis. Chem. Eur. J., 2011, 17, 11919-11929. B. Wang, Z. Cao, Hydration of Carbonyl Groups: The Labile H3O+ Ion as an Intermediate Modulated by the Surrounding Water Molecules.Angew. Chem. Int. Ed., 2011, 50, 3266-3270. R. Wu, S. Wang, N. Zhou, Z. Cao, Y. Zhang, A Proton-Shuttle Reaction Mechanism for Histone Deacetylase 8 and the Catalytic Role of Metal Ions.J. Am. Chem. Soc., 2010, 132, 9471-9479. B. Liu, H. Xie, H.J. Wang, L.Q. Wu, Q.Y. Zhao, J.X. Chen, T.B. Wen, Z.X. Cao, and H.P. Xia, Selective Synthesis of Osmanaphthalene and Osmanaphthalyne via Intramolecular C-H Activation. Angew. Chem. Int. Ed., 2009, 48, 5461-5464. B. Liu, H. Wang, H. Xie, B. Zeng, J. Chen, J. Tao, T. Wen, Z. Cao, and H. Xia, Osmapyridine and Osmapyridinium from a Formal [4+2] Cycloaddition Reaction. Angew. Chem. Int. Ed., 2009, 48, 5430-5434. R. Wu, H. Xie, Z. Cao, R. 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. C. Zhang, W. Sun, Z. Cao. Zigzag boron-carbon nanotubes with quasi-planar tetracoordinate carbons.J. Am. Chem. Soc., 2008, 130, 5638-5639. Z. Cao, YR. Mo, Computational Characterization of the Elusive C-Cluster of Carbon Monoxide Dehydrogenase. J. Theor. Comput. Chem., 2008, 7, 473-484. 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. J. Phys. Chem. B., 2008, 112, 11435-11439. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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.