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Molecular modeling

Author: Peter Comba; Trevor W Hambley
Publisher: Weinheim ; New York : VCH, ©1995.
Edition/Format:   eBook : Document : EnglishView all editions and formats
Summary:
In many branches of chemistry, Molecular Modeling is a well-established and powerful tool when complex structures are investigated. This book shows how the method can be successfully applied to inorganic and coordination compounds. In the first part, a general introduction to Molecular Modeling is given, which will be of use for chemists in all areas. The second part contains a discussion of many carefully selected  Read more...
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Genre/Form: Electronic books
Additional Physical Format: Print version:
Comba, Peter.
Molecular modeling.
Weinheim ; New York : VCH, ©1995
(DLC) 95024487
(OCoLC)32822432
Material Type: Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: Peter Comba; Trevor W Hambley
ISBN: 9783527615285 3527615288
OCLC Number: 624623934
Reproduction Notes: Electronic reproduction. [S.l.] : HathiTrust Digital Library, 2010. MiAaHDL
Description: 1 online resource (x, 197 pages)
Details: Master and use copy. Digital master created according to Benchmark for Faithful Digital Reproductions of Monographs and Serials, Version 1. Digital Library Federation, December 2002.
Contents: Molecular Modeling; Contents; 1 Introduction; 1.1 Molecular Modeling and Molecular Mechanics; 1.2 Historical Background; 1.3 The Molecular Mechanics Method in Brief; References; Part I: Theory; 2 Parameterization, Approximations and Limitations; 3 Computation; 4 The Multiple Minima Problem; 5 Conclusions; References for Part I; Part II: Applications; 6 Structural Aspects; 7 Stereoselectivities; 8 Metal Ion Selectivity; 9 Spectroscopy; 10 Electron Transfer; 11 Electronic Effects; 12 Bioinorganic Chemistry; 13 Organometallics; 14 Compounds with s, p and f Block Elements; References for Part II.
Other Titles: Molecular modeling of inorganic compounds
Responsibility: Peter Comba, Trevor W. Hambley.

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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