MARC details
| 000 -LEADER |
|---|
| fixed length control field |
03444cam a2200349 a 4500 |
| 005 - DATE AND TIME OF LATEST TRANSACTION |
|---|
| control field |
20250918170625.0 |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION |
|---|
| fixed length control field |
120919s2012 njua b 001 0 eng |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER |
|---|
| International Standard Book Number |
9780470582305 |
| Terms of availability |
RM418.35 |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER |
|---|
| International Standard Book Number |
0470582308 |
| 039 #9 - LEVEL OF BIBLIOGRAPHIC CONTROL AND CODING DETAIL [OBSOLETE] |
|---|
| Level of rules in bibliographic description |
201304181201 |
| Level of effort used to assign nonsubject heading access points |
rosli |
| Level of effort used to assign subject headings |
201303261306 |
| Level of effort used to assign classification |
rasyilla |
| y |
09-19-2012 |
| z |
binar |
| 040 ## - CATALOGING SOURCE |
|---|
| Original cataloging agency |
DLC |
| Transcribing agency |
DLC |
| Modifying agency |
YDX |
| -- |
BTCTA |
| -- |
YDXCP |
| -- |
COCUF |
| -- |
BWX |
| -- |
BDX |
| -- |
CDX |
| -- |
DLC |
| -- |
UKM |
| 090 ## - LOCALLY ASSIGNED LC-TYPE CALL NUMBER (OCLC); LOCAL CALL NUMBER (RLIN) |
|---|
| Classification number (OCLC) (R) ; Classification number, CALL (RLIN) (NR) |
QD504.R387 |
| 090 ## - LOCALLY ASSIGNED LC-TYPE CALL NUMBER (OCLC); LOCAL CALL NUMBER (RLIN) |
|---|
| Classification number (OCLC) (R) ; Classification number, CALL (RLIN) (NR) |
QD504 |
| Local cutter number (OCLC) ; Book number/undivided call number, CALL (RLIN) |
.R387 |
| 245 00 - TITLE STATEMENT |
|---|
| Title |
Rate constant calculation for thermal reactions : |
| 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. |
2012. |
| 300 ## - PHYSICAL DESCRIPTION |
|---|
| Extent |
xvi, 341 p. : |
| Other physical details |
ill. ; |
| Dimensions |
25 cm. |
| 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. Coss{u2A6F} -- 3. Quantum instanton evaluation of the kinetic isotope effects and of the temperature dependence of the rate constant / Ji鲢i Van{u2A69}cek -- 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. |
| 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. |
| 907 ## - LOCAL DATA ELEMENT G, LDG (RLIN) |
|---|
| a |
.b15475463 |
| b |
2019-11-12 |
| c |
2019-11-12 |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) |
|---|
| Koha item type |
AM |
| Suppress in OPAC |
No |
| Call number prefix |
QD504.R387 |
| 914 ## - VTLS Number |
|---|
| VTLS Number |
vtls003512986 |
| 990 ## - EQUIVALENCES OR CROSS-REFERENCES [LOCAL, CANADA] |
|---|
| Link information for 9XX fields |
rk4 |
| 991 ## - LOCAL NOTE (NAMA FAKULTI/INSTITUT/PUSAT) |
|---|
| a |
Fakulti Sains dan Teknologi |
| 998 ## - LOCAL CONTROL INFORMATION (RLIN) |
|---|
| Library |
PERPUSTAKAAN TUN SERI LANANG |
| Operator's initials, OID (RLIN) |
2012-06-09 |
| Cataloger's initials, CIN (RLIN) |
m |
| Material Type (Sierra) |
Printed Books |
| Language |
English |
| Country |
|
| -- |
0 |
| -- |
.b15475463 |
