Computational Quantum Chemistry : (Record no. 6966)

MARC details
000 -LEADER
fixed length control field 01638nam a2200217 4500
005 - DATE AND TIME OF LATEST TRANSACTION
control field 20251107194835.0
008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION
fixed length control field 251107b |||||||| |||| 00| 0 eng d
020 ## - INTERNATIONAL STANDARD BOOK NUMBER
ISBN 9781849736084
041 ## - LANGUAGE CODE
Language code of text/sound track or separate title eng
082 ## - DEWEY DECIMAL CLASSIFICATION NUMBER
Classification number 541.28
Item number McdC
100 ## - MAIN ENTRY--AUTHOR NAME
Personal name McDouall, Joseph J W
245 ## - TITLE STATEMENT
Title Computational Quantum Chemistry :
Remainder of title Molecular Structure and Properties In Silico /
Statement of responsibility, etc Joseph J W McDouall
260 ## - PUBLICATION, DISTRIBUTION, ETC. (IMPRINT)
Place of publication Cambridge:
Name of publisher Royal Society of Chemistry;
Year of publication ©2013
300 ## - PHYSICAL DESCRIPTION
Number of Pages xiii, 278p.
440 ## - SERIES STATEMENT/ADDED ENTRY--TITLE
Title RSC Theoretical and Computational Chemistry Series
Volume number/sequential designation v.5
520 ## - SUMMARY, ETC.
Summary, etc Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book.
650 ## - SUBJECT ADDED ENTRY--TOPICAL TERM
Topical Term Chemistry
650 ## - SUBJECT ADDED ENTRY--TOPICAL TERM
Topical Term General Chemistry
650 ## - SUBJECT ADDED ENTRY--TOPICAL TERM
Topical Term Quantum Chemistry
942 ## - ADDED ENTRY ELEMENTS (KOHA)
Koha item type Books
Holdings
Withdrawn status Lost status Damaged status Collection code Home library Current library Shelving location Date acquired Source of acquisition Purchase Price Bill number Full call number Accession Number Copy number Print Price Bill Date/Price effective from Koha item type
      Chemistry Indian Institute of Technology Tirupati Indian Institute of Technology Tirupati General Stacks 12/08/2025 Shri Raghavendra Global Books 9481.27 9363 541.28 McdC (11647) 11647 Copy 01 13544.67 12/08/2025 Books