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Rate constant calculation for thermal reactions : methods and applications

Author: Herbert DaCosta; Maohong Fan
Publisher: Hoboken, N.J. : Wiley, ©2012.
Edition/Format:   Print book : EnglishView all editions and formats
Summary:
"This book provides an overview of the latest computational approaches to estimate rate constants for thermal reactions. It addresses the theories behind various first-principle and approximation methods that have emerged in the last twenty years with validation examples, and presents in-depth applications of those theories to a wide range of basic and applied research areas. When doing modeling and simulation of  Read more...
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Material Type: Internet resource
Document Type: Book, Internet Resource
All Authors / Contributors: Herbert DaCosta; Maohong Fan
ISBN: 9780470582305 0470582308
OCLC Number: 714728080
Description: xvi, 341 pages : illustrations ; 25 cm
Contents: 1. Overview of thermochemistry and its application to reaction kinetics / Elke Goos and Alexander Burcat --
2. Calculation of kinetic data using computational methods / Fernando P. Cossío --
3. Quantum instanton evaluation of the kinetic isotope effects and of the temperature dependence of the rate constant / Jiří Vaníček --
4. Activation energies in computational chemistry : a case study / Michael Busch, Elisabet Ahlberg, and Itai Panas --
5. No barrier theory : a new approach to calculating rate constants in solution / J. Peter Guthrie --
6. Quantum chemical and rate constant calculations of thermal isomerizations, decompositions, and ring expansions of organic ring compounds, its significance of cohbusion kinetics / Faina Dubnikova and Assa Lifshitz --
7. Challenges in the computation of rate constants for lignin model compounds / Ariana Beste and A.C. Buchanan, III --
8. Quantum chemistry study on the pyrolysis mechanisms of coal-related model compounds / Wang Baojun, Riguang Zhang, and Ling Lixia --
9. Ab initio kinetic modeling of free-radical polymerization / Michelle L. Coote --
10. Intermolecular electron transfer reactivity for organic compounds studied using Marcus Cross-Rate Theory / Stephen F. Nelson, and Jack R. Pladziewicz.
Responsibility: edited by Herbert DaCosta, Maohong Fan.
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Abstract:

* Provides an overview of the latest computational approaches to estimate rate constants for thermal reactions, which are required in order to optimize processes and operating conditions in the  Read more...

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