Computational Chemistry Introduction to the Theory and Applications of Molecular and Quantum Mechanics /
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...
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| Language: | English |
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Cham :
Springer International Publishing : Imprint: Springer,
2016.
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| Edition: | 3rd ed. 2016. |
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| Online Access: | https://doi.org/10.1007/978-3-319-30916-3 |
Table of Contents:
- 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
- 9. Selected Literature Highlights, Books, Websites, Software and Hardware
- Suggested Answers to Harder Questions
- Index.