Computational Quantum Chemistry : Molecular Structure and Properties in Silico

Joseph J W Mcdouall

ISBN 10: 1849736081 / ISBN 13: 9781849736084

Verlag: RSC Publishing Jun 2013, 2013

Beschreibung

Neuware - Computational Quantum Chemistry presents computational electronic structure theory as practiced in terms of ab initio waveform methods and density functional approaches. The book is divided into five sections, each covering a major aspect of the field and with its own introduction. Molecular properties and relativistic effects are also discussed. An appendix describes software packages and website for further reading to enhance the knowledge gained from the book.

Bestandsnummer des Verkäufers 9781849736084

Bibliografische Details

• Titel: Computational Quantum Chemistry : Molecular Structure and Properties in Silico
• Verlag: RSC Publishing Jun 2013
• Erscheinungsjahr: 2013
• Sprache: Englisch
• ISBN-10: 1849736081
• ISBN-13: 9781849736084
• Einband: Buch
• Zustand: Neu
• Abmessungen: 242B x 161 H x 24 T Millimeter Breite: 242 mm, Höhe: 161 mm, Tiefe: 24 mm
• Gewicht: 635 Gramm

Über diesen Titel

Inhaltsangabe

Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book.

Über die Autorin bzw. den Autor

Walter Thiel studied chemistry at the University of Marburg (West Germany) from 1966 to 1971, where he subsequently obtained his doctorate with A. Schweig in 1973. After a post-doctoral stint at the University of Texas at Austin with M. J. S. Dewar (1973–1975), he obtained his habilitation from the University of Marburg in 1981. He was appointed Professor of Theoretical Chemistry at the University of Wuppertal (West Germany) in 1983 and Professor of Chemistry at the University of Zurich (Switzerland) in 1992. In 1987 he was a visiting professor at the University of California at Berkeley. Since 1999, he is a director at the Max Planck Institute for Coal Research in Mülheim an der Ruhr (Germany) and an honorary professor at the neighbouring University of Düsseldorf (Germany) since 2001.