Essentials of Computational Chemistry: Theories and Models

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 [...]
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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 updates: www.pollux.chem.umn.edu/8021/ Invaluable to all students taking a first course in computational chemistry, molecular modelling, computational quantum chemistry or electronic structure theory. This book will also be of interest to postgraduates, researchers and professionals needing an up-to-date, accessible introduction to this subject. Reviews of the First Edition "This is an excellent text for graduates or advanced undergraduates in any field of chemistry……the text provides an excellent introduction to the field for students and researchers in any area of chemistry" Theoretical Chemistry Accounts, 2003 "…..this book has a lot to recommend to undergraduate students as a way of getting them involved in computational chemistry…Professor Cramer has done a superb job and deserves congratulating" The Alchemist, 2003 " ‘Essentials’ is a useful tool not only for teaching and learning but also as a quick reference, and thus will most probably become one of the standard text books for computational chemistry" Journal of Chemical Information and Computer Science, 2003