Computational Chemistry

1. Front Matter

   Pages i-xvi

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2. An Outline of What Computational Chemistry Is All About

   • Errol G. Lewars

   Pages 1-8

3. The Concept of the Potential Energy Surface

   • Errol G. Lewars

   Pages 9-49

4. Molecular Mechanics

   • Errol G. Lewars

   Pages 51-99

5. Introduction to Quantum Mechanics in Computational Chemistry

   • Errol G. Lewars

   Pages 101-191

6. Ab initio Calculations

   • Errol G. Lewars

   Pages 193-419

7. Semiempirical Calculations

   • Errol G. Lewars

   Pages 421-482

8. Density Functional Calculations

   • Errol G. Lewars

   Pages 483-563

9. Some “Special” Topics: (Section 8.1) Solvation, (Section 8.2) Singlet Diradicals, (Section 8.3) A Note on Heavy Atoms and Transition Metals

   • Errol G. Lewars

   Pages 565-612

10. Selected Literature Highlights, Books, Websites, Software and Hardware

    • Errol G. Lewars

    Pages 613-643

11. Back Matter

    Pages 645-728

    PDF

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.

• AB Initio Calculations
• Computational Chemistry Concepts
• Computational Chemistry Help
• Computational Chemistry Textbook
• Density Functional Calculations
• Molecular Mechanics Calculations
• Semiempirical Calculations

Selected by Choice magazine as an Outstanding Academic Title for 2017

“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)

• Department of Chemistry, Trent University, Peterborough, Canada

  Errol G. Lewars

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.

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