Computational Catalysis
Download Computational Catalysis PDF/ePub or read online books in Mobi eBooks. Click Download or Read Online button to get Computational Catalysis book now. This website allows unlimited access to, at the time of writing, more than 1.5 million titles, including hundreds of thousands of titles in various foreign languages.
Computational Catalysis
Author: Aravind Asthagiri
language: en
Publisher: Royal Society of Chemistry
Release Date: 2024-12-20
First-principles-based modelling of catalysts is a growing field and the past decade has seen the range of applications for it increase. Improvements in computing power and developments in the areas of machine learning have made many exciting advances possible. The new edition of Computational Catalysis provides an update on the contents of the previous edition whilst introducing new chapters on kinetic Monte Carlo, modelling solvent effects, machine learning for catalyst modelling and design, and modelling complex heterogeneous structures. Written to be accessible to anyone with a familiarity with quantum mechanical methods, this book is a valuable resource for both early career researchers and graduate students.
Computational Modeling of Homogeneous Catalysis
Author: Feliu Maseras
language: en
Publisher: Springer Science & Business Media
Release Date: 2006-04-11
Recent results on a wide array of catalytic processes are collected in this volume. The book illustrates the importance of computational modelling in homogeneous catalysis by providing up-to-date reviews of its application to a variety of reactions of industrial interest.
Computational Methods in Catalysis and Materials Science
Author: Rutger A. van Santen
language: en
Publisher: John Wiley & Sons
Release Date: 2015-11-19
This practical guide describes the basic computational methodologies for catalysis and materials science at an introductory level, presenting the methods with relevant applications, such as spectroscopic properties, chemical reactivity and transport properties of catalytically interesting materials. Edited and authored by internationally recognized scientists, the text provides examples that may be considered and followed as state-of-the art.