A Chemist's Guide to Density Functional Theory 2e - Couverture souple

Koch, Wolfram

Couverture souple

ISBN 10 : 3527303723 ISBN 13 : 9783527303724

Editeur : John Wiley & Sons, 2001

Synopsis

A Chemist's Guide to Density Functional Theory Many use Density Functional Theory (DFT) programs as black-box tools without having a quantum theoretical background or a concise knowledge about the strength and weaknesses of this approach. This text is designed to bridge the gap and to guide the non-expert user. Full description

A propos du livre

Biographie de l'auteur

Wolfram Koch studied chemistry at the Technical University of Darmstadt, Germany and the Technical University of Berlin, Germany, where he obtained his PhD in computational organic chemistry. He then moved to the Center for Computational Chemistry of the IBM Almaden Research Center in San Jose, California, USA. After this he joined the Institute of Supercomputing and Applied Mathematics at IBM Germany′s Scientific Center in Heidelberg as a Senior Scientist. In 1992 Koch was appointed Professor of Theoretical Organic Chemistry at TU Berlin. In 1998 he left academia to become a department head at Gesellschaft Deutscher Chemiker. Since November 2002 he is the Executive Director of GDCh.

Max Holthausen studied chemistry at the Georg August University in Göttingen, Germany, and obtained his PhD degree at the Technical University of Berlin with Prof. Koch. As a postdoctoral fellow, he first stayed at Emory University, Atlanta, USA with Prof. Morokuma, then at University of Zurich, Switzerland with Prof. Thiel. He then joined Goethe University in Frankfurt, Germany, where he currently is Professor of Computational Chemistry at the Institute of Inorganic Chemistry.

Frank Neese studied biology at the University of Konstanz, Germany, where he also obtained his PhD degree. After a postdoctoral stay at Stanford University, USA, he returned to University of Konstanz for his habilitation. He first became Group Leader at the Max Planck Institute of Bioinorganic Chemsitry in Mülheim/Ruhr and in 2006 Professor of Theoretical Chemistry at the University of Bonn. He has received several prizes, including the Leibniz Prize in 2010.

Présentation de l'éditeur

"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 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.

Détails de l'édition

• Éditeur: John Wiley & Sons
• Date d'édition: 2001
• ISBN 10: 3527303723
• ISBN 13: 9783527303724
• Reliure: Broché
• Langue: anglais
• Numéro d'édition: 2
• Nombre de pages: 320