Computational Quantum Chemistry - Molecular Structure and Properties In Silico (Hardcover)

Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book.

General

Imprint:	Royal Society of Chemistry
Country of origin:	United Kingdom
Series:	Theoretical and Computational Chemistry Series, Volume 5
Release date:	June 2013
First published:	2013
Authors:	Joseph J. W. McDouall
Dimensions:	234 x 156 x 24mm (L x W x T)
Format:	Hardcover - Unsewn / adhesive bound
Pages:	292
ISBN-13:	978-1-84973-608-4
Categories:	Books > Science & Mathematics > Chemistry > Physical chemistry > Quantum & theoretical chemistry Promotions
LSN:	1-84973-608-1
Barcode:	9781849736084

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