Computational Chemistry

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.

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.