Presenting a concise, basic introduction to modelling and computational chemistry this text includes relevant introductory material to ensure greater accessibility to the subject.
Provides a comprehensive introduction to this evolving and developing field
Focuses on MM, MC, and MD with an entire chapter devoted to QSAR and Discovery Chemistry.
Includes many real chemical applications combined with worked problems and solutions provided in each chapter
Ensures that up-to-date treatment of a variety of chemical modeling techniques are introduced.
Arvustused
"...fun to read and is a very nice reference...a recommended read..." (Molecular Crystals and Liquid Crystals, Volume 442, 2005)
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.
