Essentials of Computational Chemistry

Throughout chemistry, computational techniques are becoming increasingly important. Problem solving and modelling is quickly achievable but as the power of computers increases so does the complexity of the tasks and the speed at which they are solved. A basic understanding of the theory and concepts underpinning computational chemistry is therefore essential to all chemical science students, and Essentials of Computational Chemistry: Theory and Models delivers a thorough insight in a readable and approachable manner. Accessible as a text to advanced undergraduate students as well as graduate students Emphasises the basic concepts and applications rather than theory and mathematics Firmly places the subject in context, including many examples and applications Includes coverage and examples from inorganic, organic and biological chemistry and covers quantum mechanical and classical mechanical models Includes case histories that serve as an ideal basis for classroom discussion Delivers information in a readable and approachable manner

ISBN 0471485527   Pages 562 ISBN13 9780471485520 (What's this?)   Volumes 1 Publisher John Wiley and Sons Ltd   Weight (grammes) 930 Imprint John Wiley & Sons Ltd   Published in Chichester Format Paperback   Height (mm) 242 Publication date 18 Mar 2002   Width (mm) 168 Library of Congress QD455.3.E4   Spine width (mm) 30 DEWEY 542.85   Academic level Undergraduate, Postgraduate, Professional / Scholarly DEWEY edition DC21

		Preface
		Acknowledgments
1		What are Theory, Computation, and Modeling?		1
2		Molecular Mechanics		17
3		Simulations of Molecular Ensembles		63
4		Foundations of Molecular Orbital Theory		95
5		Semiempirical Implementations of Molecular Orbital Theory		121
6		Ab Initio Implementations of Hartree-Fock Molecular Orbital Theory		153
7		Including Electron Correlation in Molecular Orbital Theory		191
8		Density Functional Theory		233
9		Charge Distribution and Spectroscopic Properties		275
10		Thermodynamic Properties		319
11		Implicit Models for Condensed Phases		347
12		Explicit Models for Condensed Phases		385
13		Hybrid Quantal/Classical Models		411
14		Excited Electronic States		441
15		Adiabatic Reaction Dynamics		471
		App. A: Acronym Glossary		499
App. B		Symmetry and Group Theory		505
App. C		Spin Algebra		513
App. D		Orbital Localization		523
		Index		529

"...This book does the job better than any other 'chemistry for the future' book I have read..." (Chemistry Industry, 1 July 2002) "...this is a first rate book...I am happy to recommend it... (Chemistry in Britain, July 2002) "...an excellent example of how mainstream computational chemistry models can be introduced to the novice..." (Perkin Transactions) "...an excellent introduction to the field...this is a fine and practical book..." (Theoretical Chemistry Accounts, December 2002) "...I think this book has a lot to recommend to undergraduate students ... Professor Cramer has done a superb job and deserves congratulating." (The Alchemist, 13 May 2003) "...accessible and easy to read...well-written and the presentation is good..." (Euro Jnl of Chemical Phys and Physical Chem. Vol.110, No.4, 2003)

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