Reaction Rate Constant Computations: Theories and Applications

Prof. Keli Han worked at Dalian Institute of Chemical Physics, Chinese Academy of Sciences (CAS). He received his Ph. D. degree in physical chemistry from Dalian Institute of Chemical Physics, Chinese Academy of Sciences (CAS) in 1990. His research group is mainly interested in molecular reaction dynamics: chemical reaction rate computations, hydrogen-bond dynamics in intermolecular electron transfer, molecular dynamics with attosecond resolution, nonadiabatic dynamics in chemical processes, enzyme dynamics. To date, he has published more than 330 scientific papers with a high citation over 4000. Due to his excellent works, he was invited and published review articles in Int. Rev. Phys. Chem., Phys. Chem. Chem. Phys., J. Comput. Chem., J. Photochem. Photobio. C: Photochem. Rev., Exp. Opin. Drug. Disc. He is recipient of the National Outstanding Youth Foundation. In 1999, he received a first class Natural Science Award from CAS and the Young Chemist Award from the Chinese Chemical Society (CCS). He is the chair of the Virtual Laboratory for Computational Chemistry (VLCC), Supercomputing Center, Computer Network Information Center, CAS. He chaired many international meetings and presented many invited talks. He is a member of the editorial board of the Journal of Physical Chemistry. He is also a member of the advisory editorial board of the Journal of Theoretical & Computational Chemistry, Chinese Journal of Chemical Physics, Acta Physico-Chimica Sinica, Progress in Natural Science, Chinese Science Bulletin, Journal of Atomic and Molecular Physics.

Prof. Tianshu Chu is a visiting scholar in Dalian Institute of Chemical Physics, Chinese Academy of Sciences (CAS) and a professor in Qingdao University, China. She received her Ph. D. degree in physical chemistry from Dalian Institute of Chemical Physics, Chinese Academy of Sciences (CAS) in 2006. Her research interests focused on (i) developing quantum methods and dynamical codes for dynamics investigation of nuclei and electron motions in chemical and physical processes and (ii) growth dynamics of nanoparticles, kinetic and mechanistic analyse of chemical reactions. Worked with Prof. Keli Han, she carried out many rate computations based on quantum dynamics, and published review articles in Int. Rev. Chem. Phys. and Phys. Chem. Chem. Phys., each with a rather high citation of 165 and 94.