Computational chemistry : introduction to the theory and applications of molecular and quantum mechanics. (Third edition.)
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 Calculation...
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| Format: | Book |
| Language: | English |
| Published: |
Springer
2020
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| Subjects: | |
| Online Access: | http://repository.vnu.edu.vn/handle/VNU_123/92869 |
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| Institution: | Vietnam National University, Hanoi |
| Language: | English |
| Summary: | 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. |
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