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Computational Chemistry

Introduction to the Theory and Applications of Molecular and Quantum Mechanics

Authors: Lewars, Errol G.

  • Well regarded textbook with numerous questions and answers
  • Places concepts and procedures in a historical context; this makes it much easier to appreciate their significance
  • Shows in detail the use of matrix algebra in connection with an important procedure
  • Contains newly presented concepts
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Buy this book

eBook $89.00
price for USA (gross)
  • ISBN 978-3-319-30916-3
  • Digitally watermarked, DRM-free
  • Included format: PDF, EPUB
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover $119.99
price for USA
  • ISBN 978-3-319-30914-9
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
About this Textbook

This is the third edition of the successful text-reference book that covers computational chemistry. It features changes to the presentation of key concepts and includes revised and new material with several expanded exercises at various levels such as 'harder questions' for those ready to be tested in greater depth - this aspect is absent from other textbooks in the field. Although introductory and assuming no prior knowledge of computational chemistry, it covers the essential aspects of the subject. There are several introductory textbooks on computational chemistry; this one is (as in its previous editions) a unique textbook in the field with copious exercises (and questions) and solutions with discussions. Noteworthy is the fact that it is the only book at the introductory level that shows in detail yet clearly how matrices are used in one important aspect of computational chemistry. It also serves as an essential guide for researchers, and as a reference book.
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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

“This third edition by Lewars (Trent Univ., Peterborough, Ontario, Canada) continues the excellent treatment of computational chemistry (i.e., molecular modeling). … This is a thoroughly outstanding and motivational text. Summing Up: Essential. Upper-division undergraduates and above; faculty and professionals.” (A. E. Viste, Choice, Vol. 54 (10), June, 2017)


Table of contents (9 chapters)

  • An Outline of What Computational Chemistry Is All About

    Lewars, Errol G.

    Pages 1-8

  • The Concept of the Potential Energy Surface

    Lewars, Errol G.

    Pages 9-49

  • Molecular Mechanics

    Lewars, Errol G.

    Pages 51-99

  • Introduction to Quantum Mechanics in Computational Chemistry

    Lewars, Errol G.

    Pages 101-191

  • Ab initio Calculations

    Lewars, Errol G.

    Pages 193-419

Buy this book

eBook $89.00
price for USA (gross)
  • ISBN 978-3-319-30916-3
  • Digitally watermarked, DRM-free
  • Included format: PDF, EPUB
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover $119.99
price for USA
  • ISBN 978-3-319-30914-9
  • 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
2016
Publisher
Springer International Publishing
Copyright Holder
Springer International Publishing Switzerland
eBook ISBN
978-3-319-30916-3
DOI
10.1007/978-3-319-30916-3
Hardcover ISBN
978-3-319-30914-9
Edition Number
3
Number of Pages
XVI, 728
Number of Illustrations and Tables
204 b/w illustrations, 7 illustrations in colour
Topics