COMPUTATIONAL QUANTUM CHEMISTRY by Joseph J. W. McDouall, Jonathan Hirst, Carmay Lim ( 9781849736084 )

Item Details

Title:

COMPUTATIONAL QUANTUM CHEMISTRY
MOLECULAR STRUCTURE AND PROPERTIES IN SILICO

By:

Joseph J. W. McDouall, Jonathan Hirst, Carmay Lim

Format:

Hardback

List price:

£114.99

Our price:

£103.49

Discount:

10% off

You save:

£11.50

ISBN 10:

1849736081

ISBN 13:

9781849736084

Availability:

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Publisher:

ROYAL SOCIETY OF CHEMISTRY

Pub. date:

3 June, 2013

Series:

Theoretical and Computational Chemistry Series 5

Pages:

292

Description:

Computational Quantum Chemistry presents computational electronic structure theory as practiced in terms of ab initio waveform methods and density functional approaches.

Synopsis:

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.

Illustrations:

Illustrations

Publication:

Imprint:

Royal Society of Chemistry

Returns:

Returnable

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