Computational chemistry: introduction to the theory and applications of molecular and quantum mechanics (hardback) (2nd Ed., 2nd ed. 2011)
Introduction to the Theory and Applications of Molecular and Quantum Mechanics

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Computational chemistry: introduction to the theory and applications of molecular and quantum mechanics (paperback)
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Computational chemistry: introduction to the theory and applications of molecular and quantum mechanics (hardback)
Publication date:
· 15.5x23.5 cm · Hardback
This corrected second edition contains new material which includes solvent effects, the treatment of singlet diradicals, and the fundamentals of computaional chemistry. "Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics" is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment.The following concepts are illustrated and their possibilities and limitations are given:- potential energy surfaces,- simple and extended Hueckel methods,- ab initio, AM1 and related semiempirical methods,- density functional theory (DFT).Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.  sities and industry to whom computational chemistry may be useful. It may be used for self-study or with an instructor."Errol Lewars has done it again. The author of "Modeling Marvels: Computational Anticipation of Novel Molecules" has written a new edition of another of his highly interesting and informative books, one that interleaves and interweaves rigorous theory, computational protocol, dare I say "classical chemistry", and biographical snapshots. Both the novice and practitioner will find much to enjoy and be educated by Lewars' decision to include easier questions, harder questions and answers that accompany the text." (Prof. Joel F. Liebman, University of Maryland, Baltimore County, UMBC, USA)Review of 1st edition: 'An Outstanding Academic Title' - Choice Magazine
1. An outline of what computational chemistry is all about.- 2. The concept of the potential energy surface.- 3. Molecular mechanics.- 4. Introduction to quantum mechanics in computational chemistry.- 5. Ab initio calculations.- 6. Semiempirical calculations.- 7. Density functional calculations.- 8. Some "special" topics: (a) solvation, (b) singlet diradicals, (c) a note on heavy atoms and transition metals.- 9. Selected literature highlights, books, websites, software and hardware.
Prof. Dr. E.G. Lewars Errol G. Lewars obtained his Ph.D. with Peter Yates at the University of Toronto, synthesizing “unnatural products”, then worked with R. B. Woodward at Harvard on vitamin B12, and with J. F. King at the University of Western Ontario on organosulfur compounds. He is currently Professor of Chemistry at Trent University, Peterborough, Ontario, Canada. The development of methods which provided a realistic assessment of the properties of unknown compounds induced him to move into computational chemistry. His work “Computational Chemistry. An Introduction to the Theory and Applications of Molecular and Quantum Mechanics” (published by Kluwer, 2003) was named as CHOICE magazine's "Outstanding Academic Title" of 2004.
From the reviews of the second edition:'The purpose of this volume ... is to teach the basic concepts and methods of computational chemistry. ... Lewars ... has provided programs and sufficient information on background and theory for advanced students and scientists to use the programs effectively. ... Literature references are clear, extensive, appropriate, and current, making the volume an excellent research source. ... changes and additions in this edition make it a superior textbook and resource for libraries supporting chemistry and physics programs. Summing Up: Highly recommended. Upper-division undergraduates through professionals/practitioners.' (D. A. Johnson, Choice, Vol. 48 (10), June, 2011)