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Computational Quantum Chemistry: Molecular Structure and Properties in Silico

by Joseph J. W. McDouall
Save 17% Save 17%
Current price ₹16,423.00
Original price ₹19,708.00
Original price ₹19,708.00
Original price ₹19,708.00
(-17%)
₹16,423.00
Current price ₹16,423.00

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Book cover type: Hardcover
  • ISBN13: 9781849736084
  • Binding: Hardcover
  • Subject: N/A
  • Publisher: Royal Society of Chemistry
  • Publisher Imprint: Royal Society of Chemistry
  • Publication Date:
  • Pages: 292
  • Original Price: GBP 114.99
  • Language: English
  • Edition: N/A
  • Item Weight: 635 grams
  • BISAC Subject(s): Chemistry / Physical & Theoretical

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.

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