Rate Constant Calculation for Thermal Reactions

Preface
Herbert DaCosta and Maohong Fan
Part I. Methods
Chapter 1. Overview of thermochemistry and its application to reaction kinetics
Elke Goos and Alexander Burcat
Chapter 2. Calculation of kinetic data using computational methods
Fernando Cossío
Chapter 3. Quantum instanton evaluation of the kinetic isotope effects and of the temperature dependence of the rate constant
Jirí Vanicek
Chapter 4. Activation energies in computational chemistry - A case study
Michael Busch, Elisabet Ahlberg, and Itai Panas
Chapter 5. No Barrier Theory - a new approach to calculating rate constants in solution
Peter Guthrie
Part II. Mini-Reviews and Applications
Chapter 6. Quantum chemical and rate constant calculations of thermal isomerizations, decompositions, and ring expansions of organic ring compounds
Faina Dubnikova and Assa Lifshitz
Chapter 7. Challenges in the computation of rate constants for lignin model compounds
Ariana Beste and A. C. Buchanan, III
Chapter 8. Quantum chemistry study on the pyrolysis mechanisms of coal-related model compounds
Wang Baojun, Zhang Riguang, and Ling Lixia
Chapter 9. Ab initio kinetic modeling of free-radical polymerization
Michelle L. Coote
Chapter 10. Intermolecular electron transfer reactivity for organic compounds studied using Marcus Cross-Rate Theory
Stephen F. Nelson, and Jack R. Pladziewicz