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. (link) Chatfield, D. Theor. Chem. Acc. 2002, 108, 367. (link) Flower, D. Chem. Brit. 2002, July, p. 63. Horn, A. J. Chem. Inf. Comput. Sci., 2003, 43, 1720. (link) Jensen, F. J. Chem. Soc., Perkin Trans. 1 2002, 1599. (link) Johnston, R. L. ChemPhysChem 2003, 4, 402. (link) Knill, C. J.; Kennedy, J. F. Carbohyd. Poly. 2006, 65, 218. (link) (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. (link) (You must be a member of Elsevier's ChemWeb (which is free) to access this link.) Williams, D. Chem. Ind. 2002, July, p. 23.

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 pollux.chem.umn.edu/8021

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 (pdf)

Prefaces to the First and Second Editions (pdf) and Chapter 1 (pdf)

Known errors in first and subsequent printings of the 1st Edition (printings after the first are identified as such on the copyright page) but not the 2nd.

Known errors in all Editions, including the 2nd.

Cover Art for 1st Edition

Cover Art for 2nd Edition

Second Edition Ordering Information (Wiley)

0 470 09181 9 (Hardback) -- Wiley's order page in the US.

0 470 09181 9 (Hardback) -- Wiley's order page in Europe.

0 470 09182 7 (Paperback) -- Wiley's order page in the US.

0 470 09182 7 (Paperback) -- Wiley's order page in Europe.

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