Essentials of Computational Chemistry

Essentials of Computational Chemistry, Theories and Models, Second Edition provides an accessible introduction to this fast developing subject. Extensively revised and updated, the Second Edition has been carefully developed to encourage student understanding and to establish seamless connections with the primary literature for the advanced reader. 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 *carefully 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 and