A Chemist's Guide to Density Functional Theory
Wolfram Koch, Max C. Holthausen
Language: English
Published by Wiley-VCH Verlag GmbH, DE, 2001
- Softcover
- New
Seller: Rarewaves.com UK, London, United KingdomRarewaves.com UK
AbeBooks seller since June 11, 2025
Condition: New
£ 92.08
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Dichtefunktionaltheorie (DFT) ist der "Shooting-star" unter den quantenchemischen Berechnungsmethoden, die in der Computer-Chemie verwendet werden. Besonders das exzellente "Preis-Leistungsverhältnis" stimuliert das explosionsartige Wachstum von DFT-Anwendungen in praktisch allen Gebieten der Chemie. Allerdings laufen Anwender, deren Spezialgebiet nicht die Quantentheorie ist, bei der Benutzung von DFT-Programmen als "Black-Box"-Werkzeug Gefahr, dass sie die Stärken und die Grenzen der Methode falsch einschätzen. Genau für solche Anwender ist dieses Buch geschrieben. Es ist ein zuverlässiger Führer durch das "Minenfeld" der Fehlinterpretation. "Chemiker, denen die konventionelle Quantentheorie geläufig ist, werden dieses Buch begrüßen und von ihm sehr profitieren. Es ist eine besonders instruktive, solide und klar geschriebene Darstellung der Dichtefunktionaltheorie, ihres Fundaments, ihrer Konzepte, Terminologie und Leistungsfähigkeit in vielen Anwendungen. Nutzer von DFT für Struktur-, Energie- und Moleküleigenschaftsberechnungen sowie Untersuchungen von Reaktionsmechanismen werden angeleitet, die optimale Entscheidung für die effektivste Methode zu treffen. Gut gemacht!" Paul von Ragué Schleyer.…
Seller Inventory # LU-9783527303724
- Title
- A Chemist's Guide to Density Functional Theory
- Author
- Wolfram Koch, Max C. Holthausen
- Publisher
- Wiley-VCH Verlag GmbH, DE
- Publication year
- 2001
- Condition
- New
- Binding
- Paperback
- Language
- English
- ISBN 10
- 3527303723
- ISBN 13
- 9783527303724
- Edition
- 2nd Edition
- Item weight
- 554 grams
Paul von Rague 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.
"Synopsis" may belong to another edition of this title.
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.
"About the title" may belong to another edition of this title.
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London, United Kingdom
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