| 000 -LEADER |
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| fixed length control field |
03648cam a2200409 a 4500 |
| 001 - CONTROL NUMBER |
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9369730 |
| 003 - CONTROL NUMBER IDENTIFIER |
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| control field |
Nust- CAS-E |
| 005 - DATE AND TIME OF LATEST TRANSACTION |
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| control field |
20180118181408.0 |
| 006 - FIXED-LENGTH DATA ELEMENTS--ADDITIONAL MATERIAL CHARACTERISTICS |
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m d |
| 007 - PHYSICAL DESCRIPTION FIXED FIELD--GENERAL INFORMATION |
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cr n |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION |
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| fixed length control field |
111007s2012 njua sb 001 0 eng d |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER |
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| International Standard Book Number |
9780470582305 |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER |
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| International Standard Book Number |
0470582308 |
| 035 ## - SYSTEM CONTROL NUMBER |
|---|
| System control number |
(WaSeSS)ssj0000576120 |
| 040 ## - CATALOGING SOURCE |
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| Original cataloging agency |
DLC |
| Transcribing agency |
DLC |
| Modifying agency |
YDX |
| -- |
BTCTA |
| -- |
YDXCP |
| -- |
COCUF |
| -- |
BWX |
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BDX |
| -- |
CDX |
| -- |
DLC |
| -- |
WaSeSS |
| 042 ## - AUTHENTICATION CODE |
|---|
| Authentication code |
pcc |
| 050 #4 - LIBRARY OF CONGRESS CALL NUMBER |
|---|
| Classification number |
QD504 |
| Item number |
.R38 2012 |
| 082 00 - DEWEY DECIMAL CLASSIFICATION NUMBER |
|---|
| Classification number |
541 |
| Edition number |
23 |
| Author Mark |
RAT 2012 |
| 084 ## - OTHER CLASSIFICATION NUMBER |
|---|
| Classification number |
SCI007000 |
| Number source |
bisacsh |
| 210 10 - ABBREVIATED TITLE |
|---|
| Abbreviated title |
Rate constant calculation for thermal reactions |
| 245 00 - TITLE STATEMENT |
|---|
| Title |
Rate constant calculation for thermal reactions |
| Medium |
[electronic resource] : |
| Remainder of title |
methods and applications / |
| Statement of responsibility, etc. |
edited by Herbert DaCosta, Maohong Fan. |
| 260 ## - PUBLICATION, DISTRIBUTION, ETC. |
|---|
| Place of publication, distribution, etc. |
Hoboken, N.J. : |
| Name of publisher, distributor, etc. |
Wiley, |
| Date of publication, distribution, etc. |
c2012. |
| 502 ## - DISSERTATION NOTE |
|---|
| Dissertation note |
0 |
| 504 ## - BIBLIOGRAPHY, ETC. NOTE |
|---|
| Bibliography, etc. note |
Includes bibliographical references and index. |
| 505 8# - FORMATTED CONTENTS NOTE |
|---|
| Formatted contents note |
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. |
| 506 ## - RESTRICTIONS ON ACCESS NOTE |
|---|
| Terms governing access |
License restrictions may limit access. |
| 520 ## - SUMMARY, ETC. |
|---|
| Summary, etc. |
"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 - SUBJECT ADDED ENTRY--TOPICAL TERM |
|---|
| Topical term or geographic name entry element |
Thermochemistry |
| General subdivision |
Mathematics. |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM |
|---|
| Topical term or geographic name entry element |
Chemical kinetics |
| General subdivision |
Effect of temperature on |
| -- |
Mathematics. |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM |
|---|
| Topical term or geographic name entry element |
Numerical calculations. |
| 700 1# - ADDED ENTRY--PERSONAL NAME |
|---|
| Personal name |
DaCosta, Herbert. |
| 700 1# - ADDED ENTRY--PERSONAL NAME |
|---|
| Personal name |
Fan, Maohong. |
| 773 #0 - HOST ITEM ENTRY |
|---|
| Title |
Wiley-Blackwell Online Books |
| 856 40 - ELECTRONIC LOCATION AND ACCESS |
|---|
| Uniform Resource Identifier |
<a href="http://www.columbia.edu/cgi-bin/cul/resolve?clio9369730">http://www.columbia.edu/cgi-bin/cul/resolve?clio9369730</a> |
| Public note |
Full text available from Wiley-Blackwell Online Books |
| 910 ## - USER-OPTION DATA (OCLC) |
|---|
| User-option data |
Library of Congress record |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) |
|---|
| Source of classification or shelving scheme |
|
| Koha item type |
Book |
