000			03648cam a2200409 a 4500
001			9369730
003			Nust- CAS-E
005			20180118181408.0
006			m d
007			cr n
008			111007s2012 njua sb 001 0 eng d
020			_a9780470582305
020			_a0470582308
035			_a(WaSeSS)ssj0000576120
040			_aDLC _cDLC _dYDX _dBTCTA _dYDXCP _dCOCUF _dBWX _dBDX _dCDX _dDLC _dWaSeSS
042			_apcc
050		4	_aQD504 _b.R38 2012
082	0	0	_a541 _223 _bRAT 2012
084			_aSCI007000 _2bisacsh
210	1	0	_aRate constant calculation for thermal reactions
245	0	0	_aRate constant calculation for thermal reactions _h[electronic resource] : _bmethods and applications / _cedited by Herbert DaCosta, Maohong Fan.
260			_aHoboken, N.J. : _bWiley, _cc2012.
502			_a0
504			_aIncludes bibliographical references and index.
505	8		_a1. 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.
506			_aLicense restrictions may limit access.
520			_a"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.
650		0	_aThermochemistry _xMathematics.
650		0	_aChemical kinetics _xEffect of temperature on _xMathematics.
650		0	_aNumerical calculations.
700	1		_aDaCosta, Herbert.
700	1		_aFan, Maohong.
773		0	_tWiley-Blackwell Online Books
856	4	0	_uhttp://www.columbia.edu/cgi-bin/cul/resolve?clio9369730 _zFull text available from Wiley-Blackwell Online Books
910			_aLibrary of Congress record
942			_2ddc _cBK
999			_c355648 _d355648