E-Book Overview
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.
E-Book Content
A Chemist’s Guide to Density Functional Theory. Second Edition Wolfram Koch, Max C. Holthausen Copyright © 2001 Wiley-VCH Verlag GmbH ISBNs: 3-527-30372-3 (Softcover); 3-527-60004-3 (Electronic)
Wolfram Koch, Max C. Holthausen A Chemist’s Guide to Density Functional Theory Second Edition
I
A Chemist’s Guide to Density Functional Theory. Second Edition Wolfram Koch, Max C. Holthausen Copyright © 2001 Wiley-VCH Verlag GmbH ISBNs: 3-527-30372-3 (Softcover); 3-527-60004-3 (Electronic)
Further Reading from Wiley-VCH and John Wiley & Sons
P. Comba/T. W. Hambley Molecular Modeling of Inorganic Compounds, Second Edition 2000, approx. 250 pages with approx. 200 figures and a CD-ROM with an interactive tutorial. Wiley-VCH. ISBN 3-527-29915-7 H.-D. Höltje/G. Folkers Molcular Modeling. Basic Priniciples and Applications 1997, 206 pages. Wiley-VCH. ISBN 3-527-29384-1 F. Jensen Introduction to Computational Chemistry 1998, 454 pages. Wiley. ISBN 0-471-98425-6 K. B. Lipkowitz/D. B. Boyd (Eds.) Reviews in Computational Chemistry, Vol. 13 1999, 384 pages. Wiley. ISBN 0-471-33135-X M. F. Schlecht Molecular Modeling on the PC 1998, 763 pages. Wiley-VCH. ISBN 0-471-18467-1 P. von Schleyer (Ed.) Encyclopedia of Computational Chemistry 1998, 3580 pages. Wiley. ISBN 0-471-96588-X J. Zupan/J. Gasteiger Neural Networks in Chemistry and Drug Design 1999, 400 pages. Wiley-VCH. ISBNs 3-527-29779-