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Molecular modeling of inorganic compounds

Author: Peter Comba; Trevor W Hambley; Bodo Martin
Publisher: Weinheim [Germany] : Wiley-VCH, 2009.
Edition/Format:   Print book : CD for computer : English : 3rd completely rev. and enl. edView all editions and formats
Database:WorldCat
Summary:
Molecular modeling is a well-established and powerful tool for the investigation of complex structures. This text shows how this method can be applied to inorganic and coordination compounds.
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Material Type: Internet resource
Document Type: Book, Internet Resource
All Authors / Contributors: Peter Comba; Trevor W Hambley; Bodo Martin
ISBN: 9783527317998 3527317996
OCLC Number: 436259918
Description: xviii, 326 pages : illustrations ; 25 cm + 1 CD-ROM (4 3/4 in.)
Contents: pt. 1. Theory. Introduction --
Molecular modeling methods in brief --
Parameterization, approximations and limitations of molecular mechanics --
Computation --
The multiple minima problem --
Conclusions --
pt. 2. Applications. Structural aspects --
Stereoselectivities --
Metal ion selectivity --
Spectroscopy --
Electron transfer --
Electronic effects --
Bioinorganic chemistry --
Organometallics --
Compounds with s-, p-, and f-block elements --
pt. 3. Practice of molecular mechanics. The model, the rules, and the pitfalls --
Tutorial.
Responsibility: Peter Comba, Trevor W. Hambley and Bodo Martin.

Abstract:

This third, completely revised edition expands on DFT and offers unique practice in applying it with molecular mechanics calculations. The interactive tutorial uses the latest software, which is  Read more...

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"The authors take special care to highlight the possible pitfalls and offer advice on how to avoid them. Therefore, this book will be invaluable to anyone working in or entering the field." (Current Read more...

 
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