Contents
Preface to the Second Edition
Preface to the First Edition
1 Electric Charges and their Properties
2 The Forces between Molecules
3 Balls on Springs
4 Molecular Mechanics
5 The Molecular Potential Energy Surface
6 Molecular Mechanics Examples
7 Sharing Out the Energy
8 Introduction to Statistical Thermodynamics
9 Monte Carlo Simulations
10 Molecular Dynamics
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 Semiempirical Models
19 Electron Correlation
20 Density Functional Theory and the Kohn–Sham LCAO Equations
21 Accurate Thermodynamic Properties; the Gn Models
22 Transition States
23 Dealing with the Solvent
24 Hybrid Models; the QM/MM Approach
Appendix A A Mathematical Aide-Mémoire
Appendix B Glossary
Appendix C List of Symbols
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