Computational Quantum Chemistry

Molecular Structure and Properties In Silico

Szerző: Joseph J. W. McDouall

Nyelv:

Kötés: Kemény kötésű

Kiadó: Royal Society Of Chemistry

Elérhetőség: 50 % esély

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Computational Quantum Chemistry presents computational electronic structure theory as practised in t...

Információk a könyvről

Szerző

Joseph J. W. McDouall

Nyelv

Angol

Kötés

Könyv - Kemény kötésű

Kiadva

2013

oldal

292

EAN

9781849736084

ISBN

1849736081

Enbook ID

05107342

Kiadó

Royal Society Of Chemistry

Súly

587

Méretek

156 x 234 x 24

Teljes leírás

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. Dr McDouall has more than 25 years experience in theoretical chemistry; as a reader at the University of Manchester his research interests include the application of quantum chemical methods to the elucidation of chemical problems and the development and implementation of electronic structure methods that permit the accurate prediction of chemical structures and molecular properties.

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Computational Quantum Chemistry

Molecular Structure and Properties In Silico

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Teljes leírás

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