Monday, June 3, 2019

Computational Chemistry (2nd Edition)

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Every attempt to employ mathematical methods in the study of chemical questions must be considered profoundly irrational and contrary to the spirit of chemistry. If mathematical analysis should ever hold a prominent place in chemistry – an aberration which is happily almost impossible – it would occasion a rapid and widespread degeneration of that science.

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: Solvation, Singlet Diradicals, A Note on Heavy Atoms and Transition Metals
9. Selected Literature Highlights, Books, Websites, Software and Hardware

Author Details
"Errol G. Lewa"

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