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Hinchliffe:

Molecular Modelling for Beginners, 2nd Edition

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Table Of Contents

Chapter 1: Electric charges and their properties

Exercises and Solutions (requires Adobe Acrobat Reader)

Chapter 2: The Forces between Molecules

Exercises and Solutions (requires Adobe Acrobat Reader)

Chapter 3: Balls on Springs

Chapter 4: Molecular Mechanics (MM)

Chapter 5: The Molecular Potential Energy Surface (PES)

Chapter 6: Molecular Mechanics Examples

Exercises and Solutions (requires Adobe Acrobat Reader)

Chapter 7: Sharing out the energy

Exercises and Solutions (requires Adobe Acrobat Reader)

Chapter 8: Quick guide to Statistical Thermodynamics

Chapter 9: Monte Carlo Simulations

Chapter 10: Molecular Dynamics

Chapter 11: Introduction to quantum modeling

Chapter 12: Quantum Gases

Chapter 13: One-electron atoms

Chapter 14: The orbital model

Chapter 15: Simple molecules

Chapter 16: The HF-LCAO model

Chapter 17: HF-LCAO examples

Exercises and Solutions (requires Adobe Acrobat Reader)

Chapter 18: Semiempirical models

Exercises and Solutions (requires Adobe Acrobat Reader)

Chapter 19: Electron Correlation

Chapter 20: Density functional theory and the Kohn-Sham LCAO equations

Chapter 21: Accurate thermodynamic properties; the Gn models

Chapter 22: Transition states

Chapter 23: Dealing with the Solvent.

Chapter 24: Hybrid Models

Appendix :

Exercises and Solutions (requires Adobe Acrobat Reader)

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