Molecular Modelling for Beginners [Paperback]

• A concise, basic introduction to modelling and computational chemistry which focuses on the essentials, including MM, MC, and MD, along with a chapter devoted to QSAR and Discovery Chemistry.
• Includes supporting website featuring background information, full colour illustrations, questions and answers tied into the text,Visual Basic packages and many realistic examples with solutions
• Takes a hands-on approach, using state of the art software packages G03/W and/or Hyperchem, Gaussian .gjf files and sample outputs.
• Revised with changes in emphasis and presentation to appeal to the modern student.

1.1 Point Charges.

1.2 Coulomb's Law.

1.3 Pair wise additivity.

1.4 The Electric Field.

1.5 Work.

1.6 Charge distributions.

1.7 The mutual potential energy U.

1.8 Relationship between force and mutual potential energy.

1.9 Electric Multipoles.

1.10 The electrostatic potential.

1.11 Polarization and Polarizability.

1.12 Dipole polarizability.

1.13 Many-body forces.

1.14 Problem Set.

Chapter 2: The Forces between Molecules.

2.1 The Pair Potential.

2.2 The multipole expansion.

2.3 The Charge-Dipole interaction.

2.4 The dipole-dipole interaction.

2.5 Taking account of the temperature.

2.6 The Induction energy.

2.7 Dispersion energy.

2.8 Repulsive contributions.

2.9 Combination rules.

2.10 Comparison with Experiment.