Molecular Modelling for Beginners

Molecular Modelling for Beginners

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  • 製本 Hardcover:ハードカバー版/ページ数 424 p.
  • 言語 ENG
  • 商品コード 9780470843093
  • DDC分類 541.220113

Table of Contents

    Preface.
List of Symbols.
1. Introduction.
2. Electric Charges and Their Properties.
3. The Forces Between Molecules.
4. Balls on Springs.
5. Molecular Mechanics.
6. The Molecular Potential Energy Surface.
7. A Molecular Mechanics Calculation.
8. Quick Guide to Statistical
Thermodynamics.
9. Molecular Dynamics.
10. Monte Carlo.
11. Introduction to Quantum Modelling.
12. Quantum Gases.
13. One-Electron Atoms.
14. The Orbital Model.
15. Simple Molecules.
16. The HF–LCAO Model.
17. HF–LCAO Examples.
18. Semi-empirical Models.
19. Electron Correlation.
20. Density Functional Theory and the
Kohn–Sham LCAO Equations.
21. Miscellany.
Appendix: A Mathematical Aide-Mémoire.
References.
Index.