A Chemist's Guide to Density Functional Theory

A Chemist's Guide to Density Functional Theory

Author: Wolfram Koch

Publisher: John Wiley & Sons

ISBN: 9783527802814

Category: Science

Page: 313

View: 413

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"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 wide-ranging and pragmatic view of the subject.[...It] should justifiably become the favorite text on the subject for practioneers 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.
A Chemist's Guide to Density Functional Theory
Language: en
Pages: 313
Authors: Wolfram Koch, Max C. Holthausen
Categories: Science
Type: BOOK - Published: 2015-11-18 - Publisher: John Wiley & Sons

"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,
A Chemists Guide to Density Functional Theory 3e
Language: en
Pages: 400
Authors: W. Koch
Categories: Science
Type: BOOK - Published: 2008-08-01 - Publisher:

This popular guide to DFT is now completely updated and revised. After providing an overview of the theoretical background, a wide range of applications are discussed. A series of worked examples show how the theory is applied in practice. A CD with the ORCA program is included.
A Chemist's Guide to Valence Bond Theory
Language: en
Pages: 332
Authors: Sason S. Shaik, Philippe C. Hiberty
Categories: Science
Type: BOOK - Published: 2007-12-10 - Publisher: John Wiley & Sons

This reference on current VB theory and applications presents a practical system that can be applied to a variety of chemical problems in a uniform manner. After explaining basic VB theory, it discusses VB applications to bonding problems, aromaticity and antiaromaticity, the dioxygen molecule, polyradicals, excited states, organic reactions, inorganic/organometallic
CHEMIST'S GUIDE TO DENSITY FUNCTIONAL THEORY 3E.
Language: en
Pages:
Authors: KOCH.
Categories: Science
Type: BOOK - Published: 2012 - Publisher:

Books about CHEMIST'S GUIDE TO DENSITY FUNCTIONAL THEORY 3E.
Applications of Density Functional Theory to Biological and Bioinorganic Chemistry
Language: en
Pages: 236
Authors: Mihai V. Putz, D Michael P Mingos
Categories: Science
Type: BOOK - Published: 2013-02-01 - Publisher: Springer

The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of