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Molecular modeling of inorganic compounds

Autore: Peter Comba; Trevor W Hambley; Bodo Martin
Editore: Weinheim [Germany] : Wiley-VCH, 2009.
Edizione/Formato:   Libro : CD for computer : English : 3rd completely rev. and enl. edVedi tutte le edizioni e i formati
Banca dati:WorldCat
Sommario:
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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Tipo documento: Book
Tutti gli autori / Collaboratori: Peter Comba; Trevor W Hambley; Bodo Martin
ISBN: 9783527317998 3527317996
Numero OCLC: 436259918
Descrizione: xviii, 326 p. : ill. ; 25 cm. + 1 CD-ROM (4 3/4 in.).
Contenuti: 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.
Responsabilità: 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  Per saperne di più…

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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 Per saperne di più…

 
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