Molecular modeling is the application of mathematical models to molecules in order to study their structure. The majority of molecular modeling is now performed using computer programs and is a valuable tool for chemists, materials scientist, biochemists and chemical physicists.

Series Preface Preface to the First Edition Preface to the Second Edition Prerequisites Molecular Mechanics Dynamics The Hydrogen Molecule Ion The Hydrogen Molecule The Electron Density The Hartree-Fock Model The Hückel Model Neglect of Differential Overlap Models Basis Sets Ab Initio Packages Electron Correlation Slater's X Model Density Functional Therory Potential Energy Surfaces Dealing with the Solvent Primary Properties and their Derivatives Induced Properties Miscellany References Index

The application of mathematical models to molecules has now reached maturity. Scientists as diverse as astrophysicists, biologists, chemists, materials scientists and zoologists can reach for their PC, Mac or laptop to model molecular phenomena of unbelievable complexity. Following the highly successful first edition of Modelling Molecular Structures, this newly updated edition is your guide through the myriad of applications for molecular modelling. This easy-to-read, highly illustrated text covers all areas of molecular modelling, including molecular dynamics, quantum mechanics, and the Hartree-Fock self-consistent field model, providing background information and critically discussing the latest techniques in the field. Covering developments in the field since the first publication, this title also includes updated text and new material on: * Molecular Dynamics * Dealing with the Solvent This title is an indispensable introduction for all chemists, materials scientists, molecular biologists, and researchers working in, and interested in, the field of molecular modelling.