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" Rate constant calculation for thermal reactions : "
edited by Herbert DaCosta, Maohong Fan
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BL
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| Record Number
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629437
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| Doc. No
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dltt
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| Title & Author
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Rate constant calculation for thermal reactions : : methods and applications /\ edited by Herbert DaCosta, Maohong Fan
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| Publication Statement
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Hoboken, N.J. :: Wiley,, c2012
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| Page. NO
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xvi, 341 p. :: ill. ;; 24 cm
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| ISBN
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9780470582305
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: 0470582308
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| Bibliographies/Indexes
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Includes bibliographical references and index
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| Contents
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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
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| Abstract
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"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 chemical reactions (as in many other cases), one often has to compromise between higher-accuracy/higher-precision approaches (which are usually time-consuming) and approximate/lower-precision approaches (which often has the advantage of speed in providing results). This book covers both approaches. It is augmented by a wide-range of applications of the above methods to fuel combustion, unimolecular and bimolecular reactions, isomerization, polymerization, and to emission control of nitrogen oxides"--Provided by publisher
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| Subject
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Thermochemistry-- Mathematics
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| Subject
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Chemical kinetics-- Effect of temperature on-- Mathematics
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| Subject
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Numerical calculations
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| Dewey Classification
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541/.36
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| LC Classification
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QD504.R38 2012
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| Added Entry
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DaCosta, Herbert
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Fan, Maohong
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