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Essentials of Computational Chemistry

Theories and Models

Second Edition

The second edition has been available in the US since mid-November 2004. Some material on this page refers to the 1st edition and is identified as doing so.

Current Usage

The current list of institutions known to be employing Essentials as either a required or recommended text includes approximately 70 schools in 16 countries.

Institutions missing from this list that should be included reflect only the author's ignorance! Assistance in accurate updating is always welcome.



Book Reviews of the First and Second Edition

Bickelhaupt, F. M. Angew. Chem., Int. Ed. Engl. 2003, 42, 381.

Chatfield, D. Theor. Chem. Acc. 2002, 108, 367.

Flower, D. Chem. Brit. 2002, July, p. 63.

Horn, A. J. Chem. Inf. Comput. Sci., 2003, 43, 1720.

Jensen, F. J. Chem. Soc., Perkin Trans. 1 2002, 1599.

Johnston, R. L. ChemPhysChem 2003, 4, 402.

Knill, C. J.; Kennedy, J. F. Carbohyd. Poly. 2006, 65, 218. The predilection for authors' names to begin with a "K" appears to extend beyond those of the reviewers in this instance...

Speers, P. The Alchemist 2003, 29 April.

Williams, D. Chem. Ind. 2002, July, p. 23.


Back Panel of the Second Edition

Essentials of Computational Chemistry, Theories and Models, Second Edition provides an accessible introduction to this fast developing subject. Extensively revised and updated, the Second Edition has been carefully developed to encourage student understanding and to establish seamless connections with the primary literature for the advanced student. The book opens with a presentation of classical models, gradually moving on to increasingly more complex quantum mechanical and dynamical theories. Coverage and examples are drawn from inorganic, organic, and biological chemistry.

- Evolving topics like density functional theory, continuum solvation models, and computational thermochemistry brought firmly up to date.
- Carefully guides the reader through key equations, providing background information and placing each in context.
- Numerous examples and applications with selected case studies designed as a basis for classroom discussion.
- Supplementary website with exercises, problems, and updates (

Invaluable to all students taking a first course in computational chemistry, molecular modelling, computational quantum chemistry or electronic structure theory. This book will also be of interest to postgraduates, researchers and professionals needing an up-to-date, accessible introduction to this subject.


Table of Contents

Prefaces to the First and Second Editions and Chapter 1.

Known errors in first and subsequent printings of the 1st Edition but not the 2nd.

Known errors in all Editions, including the 2nd, before March 2006 printing.

Known errors in the 2nd Edition after and including the March 2006 printing.

Cover Art for 1st Edition.

Cover Art for 2nd Edition.


Ordering Information


0 470 09181 9 (Hardback)

0 470 09182 7 (Paperback)

Amazon and other online booksellers also have copies, of course.