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Other titles in the RSC Energy and Environment series:
Computational Catalysis (RSC Energy and Environment)by Aravind (edt) Asthagiri
Synopses & Reviews
The field of computational catalysis has existed in one form or another for at least 30 years. Its ultimate goal - the design of a novel catalyst entirely from the computer. While this goal has not been reached yet, the 21st Century has already seen key advances in capturing the myriad complex phenomena that are critical to catalyst behaviour under reaction conditions. This book presents an in depth review of select methods and approaches being adopted to push forward the boundaries of computational catalysis. Each method is supported with applied examples selected by the author, proving to be a more substantial resource than the existing literature. Both existing and possible future high-impact techniques are presented. An essential reference to anyone working in the field, the bookÆs editors share more than two decades of experience in computational catalysis and have brought together an impressive array of contributors. The book is written to ensure postgraduates and professionals will benefit from this one-stop resource on the cutting-edge of the field.
This book presents a comprehensive review of the methods and approaches being adopted to push forward the boundaries of computational catalysis.
The field of computational catalysis has existed for the past 30 years with the ultimate goal being the design of novel catalysts entirely from the computer. Recently there have been key advances in our ability to more accurately capture the myriad of complex phenomena that are critical to catalyst behaviour under reaction conditions. This is the first book to bring together recent advancements in computational catalysis with clear expositions of examples of their application that have had, or are expected to have a large impact. It provides a more detailed presentation of the methods with author selected examples of the application so that it can be of use and interest to both practitioners and collaborators in the area of computational catalysis, in learning and applying these methods to their own research.
About the Author
Aravind Asthagiri is Associate Professor at the Ohio State University. His research interests include the application of atmoistic simulations to examine and rationally design novel materals. Michael Janik is assistant Professor of Chemical Engineering at Penn State University. His current research employs computational methods to understand and design catalysts for alternative energy conversion systems.
Table of Contents
Charge transfer or reactive potentials; Ab initio thermodynamics; First-principles based microkinetic modelling; Adaptive kinetic Monte Carlo; Computational catalyst screening; Enantioselective catalysis; Dynamics of Surface Reactions; Advances in DFT functionals for catalysis; Modelling highly correlated systems in heterogeneous catalysis
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