Reaction Rate Constant Computations: Theories and Applications (Theoretical and Computational Chemistry Series, Volume 6) - Hardcover

Hardcover

ISBN 10: 1849736502 ISBN 13: 9781849736503

Publisher: Royal Society of Chemistry, 2013

Synopsis

Reaction rate constant plays an essential role in understanding a wide range of processes in chemistry, biochemistry and physics, and thus it is very intuitive for researchers to have a first look at the rate constant of a chemical reaction. This book describes the recent efforts on rate constant computations for reactions in gas phase, solutions and solid-state, covering those on developing new theories, modifying and improving the previously established ones, evaluating the quality of various kinds of theories, mechanistic analyses with rate constant computation, recent interest and the hottest issues in the area. An essential read for all chemists, physicists, biochemists working in the field.

About this title

From the Inside Flap

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.

About the Author

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

Edition details

• Publisher: Royal Society of Chemistry
• Publication date: 2013
• ISBN 10: 1849736502
• ISBN 13: 9781849736503
• Binding: Hardcover
• Language: English
• Edition number: 1
• Number of pages: 572
• Editor: Han Keli, Chu Tianshu