Prof. Dr. Zhengli Cai


Academic positionAssociate Professor, Senior Lecturer, Reader
Research fieldsTheoretical Chemistry: Electron Structure, Dynamics, Simulation,Spectroscopy,Bioinformatics and Theoretical Biology
KeywordsMolecular Modelling and Simulations, Theoretical Chemistry, Molecular Spectroscopy, Molecular Mechanisms of ET in Photosynthesis

Current contact address

InstitutionUniversity of Sydney
InstituteSchool of Chemistry, F11

Host during sponsorship

Prof. Dr. Robert J. BuenkerFach Theoretische Chemie, Bergische Universität Wuppertal, Wuppertal
Start of initial sponsorship01/02/1995


1992Humboldt Research Fellowship Programme

Publications (partial selection)

2004M. Chen, H. Zeng, A.W.D. Larkum and Z.-L. Cai: Raman properties of chlorophyll d, the major pigment of Acaryochloris marina: studies using both Raman spectroscopy and density functional theory. In: Spectrochim. Acta Part A: Mol. & Biomol. Spectrosc. , 2004, 527-534
2003P. Nieuwenburg, R.J. Clark, Z.-L. Cai, M. Chen, A.W.D. Larkum, N.M. Cabral, K.P. Ghiggino and J.R. Reimers: Examination of the photophysical process of chlorophyll d leading to a clarification of proposed uphill energy transfer processes in cells of Acarychloris marina. In: Photochem. Photobiol. , 2003, 628-637
2003J.R. Reimers, Z.-L. Cai, A. Bilic and N.S. Hush: The appropriateness of density-functional theory (DFT) for calculations of molecular electronics properties. In: Ann. N.Y. Acad. Sci. , 2003, 235-251
2003G. Fischer, Z.-L. Cai, J.R. Reimers and P. Wormell: The singlet and triplet valence excited-states of pyrimidine. In: J. Phys. Chem. A , 2003, 3093-3106
2002Zheng-li Cai, K. Sendt and J.R. Reimers Failure of time-dependent density-functional theory for large extended pi systems . In: J. Chem. Phys. , 2002, 5943-5949
2002Zheng-li Cai, Heping Zeng, Min Chen, Anthony W.D. Larkum: Raman spectroscopy of chlorophyll d from Acarychloris marina. In: Biochimica et Biophysica Acta - Bioenergetics, 2002, 89-91
2002Z.-L. Cai and J.R. Reimers: The first singlet (n,p*) and (p,p*) excited states of the hydrogen-bonded complex between water and pyridine . In: J. Phy. Chem. A, 2002, 8769-8778
2000Z.-L. Cai and J.R. Reimers: Application of time-dependent density-functional to the 3Su¿{ first excited state of H2 . In: J. Chem. Phys., 2000, 527-530
2000Z.-L. Cai and J.R. Reimers: Time-dependent density-functional determination of arbitrary singlet and triplet excited-states potential energy surfaces: Application to water molecule . In: J. Chem. Phys., 2000, 7084-7096