Items related to A Chemist′s Guide to Density Functional Theory
"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 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.
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Review:
..."Wolfram Koch und Max Holthausen schafften es meisterlich, sowohl ein Lehrwerk f]r Anfdnger als auch ein einfaches Nachschlagewerk f]r Experten auf dem Gebiet der Dichtefunktionaltheorie-Methoden zu konzipieren. Dies wurde mvglich durch die Aufteilung des Buches in zwei gro_e Teile: Theorie und Praxis. Wdhrend die Theorie sich in verstdndlicher Weise auf das Nvtigste beschrdnkt, werden im Praxisteil nahezu alle ]blichen quantenchemischen Fragestellungen eingehend besprochen ? und dies exemplarisch anhand aufbereiteter Originalvervffentlichungen." wissenschaft-online
About the Author:
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.
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.
"About this title" may belong to another edition of this title.
- PublisherWiley VCH
- Publication date2001
- ISBN 10 3527304223
- ISBN 13 9783527304226
- BindingHardcover
- Edition number2
- Number of pages313
- Rating
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