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The Resource Rate constant calculation for thermal reactions : methods and applications, edited by Herbert DaCosta, Maohong Fan

Rate constant calculation for thermal reactions : methods and applications, edited by Herbert DaCosta, Maohong Fan

Label
Rate constant calculation for thermal reactions : methods and applications
Title
Rate constant calculation for thermal reactions
Title remainder
methods and applications
Statement of responsibility
edited by Herbert DaCosta, Maohong Fan
Contributor
Subject
Language
eng
Cataloging source
DLC
Illustrations
illustrations
Index
index present
LC call number
QD504
LC item number
.R38 2012
Literary form
non fiction
Nature of contents
bibliography
Rate constant calculation for thermal reactions : methods and applications, edited by Herbert DaCosta, Maohong Fan
Label
Rate constant calculation for thermal reactions : methods and applications, edited by Herbert DaCosta, Maohong Fan
Publication
Related Contributor
Related Location
Related Agents
Related Authorities
Related Subjects
Bibliography note
Includes bibliographical references and index
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
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Dimensions
25 cm.
http://library.link/vocab/discovery_link
{'f': 'http://opac.lib.rpi.edu/record=b3341797'}
Extent
xvi, 341 p.
Isbn
9780470582305
Lccn
2011041445
Other physical details
ill.
System control number
(OCoLC)714728080

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