Reaction Rate Constant Computations

The reaction rate constant plays an essential role a wide range of processes in biology, chemistry and physics. Calculating the reaction rate constant provides considerable understanding to a reaction and this book presents the latest thinking in modern rate computational theory.

The editors have more than 30 years’ experience in researching the theoretical computation of chemical reaction rate constants by global dynamics and transition state theories and have brought together a global pool of expertise discussing these in a variety of contexts and across all phases. This thorough treatment of the subject provides an essential handbook to students and researchers entering the field and a comprehensive reference to established practitioners across the sciences, providing better tools to determining reaction rate constants.

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.