Xia Fei, PhD Postdoc Molecular Biomechanics group PICB, Max-Planck Society and Chinese Academy of Sciences E-Mail : xiafei@picb.ac.cn

> Research

I am studying chemical reactions and functions of proteins in aqueous solution by means of combined quantum and molecular mechanical methods (QM/MM). We attempt to understand the reaction mechanisms at the atomic level.



> Selected publications

1. Reaction Mechanisms for C-O Bond Coupling from Pt4CH2+ and O2: A Relativistic Density Functional Study. Xia, F.; Cao, Z. X.
Organometallics 2007, in press.

2. Density Functional Study of Protonation of Deoxynucleosides: Electrophilic Active Sites and Proton Affinities. Xia, F.; Xie, H. J.; Cao, Z. X.
Int. J Quantum Chem. 2007, in press.

3. Relativistic DFT Studies of Dehydrogenation of Methane by Pt Cationic Clusters: Cooperative Effect of Bimetallic Clusters. Xia, F.; Cao, Z. X.
J. Phys. Chem. A 2006, 110, 10078-10083.

4. Relativistic Density-Functional Study on the Dehydrogenation Reactivity of PtMCH2( M=Cu, Ag, Au, Pt) toward NH3. Xia, F.; Chen, J.; Cao, Z. X.
Chem. Phys. Lett. 2006,418, 386-391.

5. Density Functional Characterization of Reactions of Bimetallic Carbene PtMCH2+ ( M = Pt, Au ) with NH3 in the Gas Phase. Xia, F.; Chen, J.; Zeng, K.; Cao, Z. X.
Organometallics 2005, 24, 1845-1851.



> Curriculum Vitae

2007 -	Postdoc at the PICB
09/2004 - 09/2007	PhD in the Theoretical and Computational Chemistry Center, Xiamen University, Xiamen, China.
09/2001 - 09/2004	M.Sc. in Physical Chemistry, Xiamen University, Xiamen, China.
09/1997 - 09/2001	Bachelor in the Department of Chemistry, Xiamen University, Xiamen, China.