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Computational Chemistry

Introduction to the Theory and Applications of Molecular and Quantum Mechanics

  • Textbook
  • © 2011


  • The second edition of this popular textbook takes a pedagogical approach
  • Includes questions (classed as 'harder' and 'easier') which are aimed at students of varying abilities
  • The only textbook on this subject to genuinely cover the basics
  • Each chapter is presented with an initial historical overview thus enlightening students and guiding them away from the usual 'dry' presentation of facts.
  • A must for computational chemistry university lecturers
  • Includes supplementary material:

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Table of contents (9 chapters)


About this book

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. 


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)

“There are many textbooks and monographs devoted to computational chemistry but … Lewars’ is unique. In addition to the principles of computational chemistry, there is a real attempt to provide an insight into the ‘nuts and bolts’ of how various models work. … will appeal to the fledgling computational chemistry PhD student, the lecturer designing a course, and to the experienced researcher who wishes to do their own calculations and wants to understand more about what is going on inside the ‘black box’.” (Rob Deeth, Chemistry World, October, 2011)

“This text offers a vast and insightful overview for beginner and expert … . the book is concise and easy to understand, with example solutions and diagrams used effectively to support explanations. The author does an outstanding job of balancing theoretical background with practical application to keep the text engaging and relevant. … This is an excellent introduction and reference book for anyone with an interest in the subject.” (The Times Higher Education, November, 2011)

Authors and Affiliations

  • Dept. Chemistry, Trent University, Peterborough, Canada

    Errol G. Lewars

About the author

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.

Bibliographic Information

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