Computational Chemistry

Introduction to the Theory and Applications of Molecular and Quantum Mechanics

Authors: Lewars, Errol G.

  • 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
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Buy this book

eBook $69.99
price for USA (gross)
  • ISBN 978-90-481-3862-3
  • Digitally watermarked, DRM-free
  • Included format: PDF, EPUB
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Softcover $89.99
price for USA
  • ISBN 978-90-481-3861-6
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
About this Textbook

The second edition of this popular textbook has been revised to improve explanations and to add topics which were not featured in the first edition. It also contains extended, updated examples and references. The questions (the hallmark of a genuine textbook) at the end of each chapter fall into two classes: to test and reinforce the reader’s understanding, and to encourage deeper thought. As in the first edition, all pivotal statements and examples are supported by original literature references, and these have been updated to 2009 and 2010. Many calculations included by the author serve to illustrate and to show the scope of various methods.

The main methodologies, e.g molecular mechanics, ab initio, semiempirical, and density functional theory (DFT), are introduced in a historical context (but without glossing over scientific detail) because the author believes that a scientific text should also be a humane exposition and not a collection of recipes.

This textbook is intended for undergraduate and graduate students working in computational and theoretical chemistry courses and for researchers in universities 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

About the authors

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.

Reviews

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)


Table of contents (9 chapters)

  • An Outline of What Computational Chemistry Is All About

    Lewars, Errol G.

    Pages 1-7

  • The Concept of the Potential Energy Surface

    Lewars, Errol G.

    Pages 9-43

  • Molecular Mechanics

    Lewars, Errol G.

    Pages 45-83

  • Introduction to Quantum Mechanics in Computational Chemistry

    Lewars, Errol G.

    Pages 85-173

  • Ab initio Calculations

    Lewars, Errol G.

    Pages 175-390

Buy this book

eBook $69.99
price for USA (gross)
  • ISBN 978-90-481-3862-3
  • Digitally watermarked, DRM-free
  • Included format: PDF, EPUB
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Softcover $89.99
price for USA
  • ISBN 978-90-481-3861-6
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
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Bibliographic Information

Bibliographic Information
Book Title
Computational Chemistry
Book Subtitle
Introduction to the Theory and Applications of Molecular and Quantum Mechanics
Authors
Copyright
2011
Publisher
Springer Netherlands
Copyright Holder
Springer Science+Business Media B.V.
eBook ISBN
978-90-481-3862-3
DOI
10.1007/978-90-481-3862-3
Softcover ISBN
978-90-481-3861-6
Edition Number
2
Number of Pages
XVI, 664
Additional Information
1st Edition published by Kluwer Academic Publishers in 2003.
Topics