Molecular Modeling of Inorganic Compounds: Includes CD–ROM with Tutorial (Wiley-Vch) - Hardcover

Comba, Peter; Hambley, Trevor W.

Hardcover

ISBN 10: 3527299157 ISBN 13: 9783527299157

Publisher: Wiley VCH, 2001

Synopsis

In many branches of chemistry, Molecular Modeling is a well-established and powerful tool for the investigation of complex structures. The second completely revised and enlarged edition of this highly recognized book shows how this method can be successfully applied to inorganic and coordination compounds. The first part of the book gives a general introduction to Molecular Modeling, which will be of use for chemists in all areas. The second part discusses numerous carefully selected examples, chosen to illustrate the wide range of applicability of molecular modeling to metal complexes and the approaches being taken to dealing with some of the difficulties involved. While the general outline is similar to that of the first edition, many of the examples chosen for discussion reflect the changes of the past five years. In the third part, the reader learns how to apply Molecular Modeling to a new system and how to interpret the results. The accompanying software features 20 tutorial lessons based on examples from the literature and the book itself. The authors take special care to highlight possible pitfalls and offer advice on how to avoid them. Therefore, this book will be invaluable to everyone working in or entering the field.

About this title

Review

"For those who want to develop and use force fields, the book provides a good grounding." (Chemistry in Britain) "...it is an excellent book, which gives a clear introduction to molecular mechanics in general and applications to coordination compounds in particular." (Recueil des Traveaux Chimiques des Pays-Bas) "...explains the applications of molecular modeling to inorganic and coordination compounds." (SciTech Book News, Vol. 26, No. 2, June 2002) "...a book for several audiences...discusses the recent developments that permit the modeling of larger inorganic compounds." (The Chemist, Summer 2003)

About the Author

Peter Comba is Professor of Inorganic Chemistry at the University of Heidelberg, Germany. He obtained his Ph.D. in 1981 from the University of Neuchâtel, Switzerland. After postdoctoral positions at the Australian National University and the University of Lausanne and the habilitation at the University of Basel, he moved in 1992 to Heidelberg. He received the Humboldt South Africa Research Award in 2000 and had visiting professorships at the Universities of Leiden, ANU, Pretoria, Brisbane and Osaka. His research includes theory and experiments in transition metal coordination and bioinorganic chemistry – molecular modeling, spectroscopy, magnetochemistry, thermodynamics, kinetics and mechanisms, synthesis and catalysis.

Trevor Hambley is Full Professor at The University of Sydney, Australia. He received his Ph.D. in 1982 from the University of Adelaide, followed by a postdoctoral stay the Australian National University. He received the Edgeworth David Medal in 1989 and awards for Research Supervision and Teaching in 1997, 1998, and 2008. His research interests are focused on hypoxia and tumour selective agents, Pt anti–cancer drugs, matrix metalloproteinase targeting agents, and drug design and development.

Bodo Martin is a computational chemist with Peter Comba at the University of Heidelberg. He obtained his Ph.D. in organic chemistry in 2004 from the University of Erlangen, Germany in the group of Tim Clark. His research includes the application of quantum chemical methods, semi–empirical method development (polarizabilities, dispersion), molecular mechanics development and computer science.

Edition details

• Publisher: Wiley VCH
• Publication date: 2001
• Language: English
• ISBN 10: 3527299157
• ISBN 13: 9783527299157
• Binding: Hardcover
• Edition number: 2
• Number of pages: 337