# A Chemist's Guide to Density Functional Theory

"Chemists familiar with conventional quantum mechanics will applaud and benefit greatly from this particularly instructive, thorough and clearly written exposition of density functional theory: its basis, concepts, terms, implementation, and performance in diverse applications. Users of DFT for structure, energy, and molecular property computations, as well as reaction mechanism studies, are guided to the optimum choices of the most effective methods. Well done!" Paul von Ragué Schleyer "A conspicuous hole in the computational chemist's library is nicely filled by this book, which provides a w...

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Tags

Science

Categories

Science

ISBN

ISBN 10: 3527802819

ISBN 13: 9783527802814

Language

English

Date Published

11/18/2015

Publisher

John Wiley & Sons

Authors

Wolfram Koch

Max C. Holthausen

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