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Molecular modeling of inorganic compounds Titelvorschau
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Molecular modeling of inorganic compounds

Verfasser/in: Peter Comba; Trevor W Hambley; Bodo Martin
Verlag: Weinheim [Germany] : Wiley-VCH, 2009.
Ausgabe/Format   book_printbook : Computer-CD : Englisch : 3rd completely rev. and enl. edAlle Ausgaben und Formate anzeigen
Datenbank:WorldCat
Zusammenfassung:
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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Medientyp: Internetquelle
Dokumenttyp: Buch, Internet-Ressource
Alle Autoren: Peter Comba; Trevor W Hambley; Bodo Martin
ISBN: 9783527317998 3527317996
OCLC-Nummer: 436259918
Beschreibung: xviii, 326 pages : illustrations ; 25 cm + 1 CD-ROM (4 3/4 in.)
Inhalt: 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.
Verfasserangabe: 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  Weiterlesen…

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