A Chemist's Guide to Density Functional Theory 2e

Koch, Wolfram

Softcover

ISBN 10: 3527303723 ISBN 13: 9783527303724

Publisher: John Wiley & Sons, 2001

"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 Ragu Schleyer "A conspicuous hole in the computational chemist's library is nicely filled by this book, which provides a wide-ranging and pragmatic view of the subject.[...It] should justifiably become the favorite text on the subject for practitioners who aim to use DFT to solve chemical problems." J. F. Stanton, J. Am. Chem. Soc. "The authors' aim is to guide the chemist through basic theoretical and related technical aspects of DFT at an easy-to-understand theoretical level. They succeed admirably." P. C. H. Mitchell, Appl. Organomet. Chem. "The authors have done an excellent service to the chemical community. [...] A Chemist's Guide to Density Functional Theory is exactly what the title suggests. It should be an invaluable source of insight and knowledge for many chemists using DFT approaches to solve chemical problems." M. Kaupp, Angew. Chem.

Review:

"Throughout the convenient subject index and table of contents is also serves as a reference book. In view of the enormous and still growing popularity of DFT in chemistry, I expect that this book will soon be read and used by a large part of the both theoretical and (theoretically oriented) experimental chemists." -- Angewandte Chemie, 17th April 2001

About the Author:

Wolfram Koch and Max C. Holthausen are the authors of A Chemist's Guide to Density Functional Theory, 2nd Edition, published by Wiley.