ESSENTIALS OF COMPUTATIONAL CHEMISTRY - THEORIES AND MODELS

'Essentials of computational chemistry', second edition provides an introduction to this fast developing subject. The book opens with a presentation of classical models, before gradually moving on to increasingly more complex quantum mechanical and dynamical theories. Coverage and examples are drawn from inorganic, organic and biological chemistry - evolving topics like density functional theory, continuum solvation models, and computational thermochemistry brought firmly up-to-date; guides the reader through key equations, providing background information and placing each in context; numerous examples and applications with selected case studies designed as a basis for classroom discussion; supplementary website with exercises problems. This book will also be of interest to postgraduates, researchers and professionals needing an up-to-date, accessible introduction to this subject.