Computational Chemistry

1. An outline of what computational chemistry is all about.- 2. The concept of the potential energy surface.- 3. Molecular mechanics.- 4. Introduction to quantum mechanics in computational chemistry.- 5. Ab initio calculations.- 6. Semiempirical calculations.- 7. Density functional calculations.- 8. Some "special" topics: (a) solvation, (b) singlet diradicals, (c) a note on heavy atoms and transition metals.- 9. Selected literature highlights, books, websites, software and hardware.

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.

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)