Computational Quantum Chemistry [Elektronisk resurs] Molecular Structure and Properties in Silico / Joseph J. W. McDouall.

• 1. Computational Quantum Chemistry -- 2. Computational Electronic Structure Theory -- 3. The Computation of Molecular Properties -- 4. Understanding Molecular Wavefunctions, Orbitals and Densities -- 5. Relativistic Effects and Electronic Structure Theory. 

• Computational Quantum Chemistry presents computational electronic structure theory as practiced 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 conventional chemistry education. This professional reference book provides a comprehensive guide to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five sections, each covering a major aspect of the field and with its own introduction. Molecular properties and relativistic effects are also discussed. An appendix describes software packages and websites for further reading to enhance the knowledge gained from the book. Professor McDouall has more than 20 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. 

Ämnesord

Quantum chemistry  -- Data processing (LCSH)

SCIENCE / Chemistry / Physical & Theoretical 

Klassifikation

541.280285 (DDC)

Uceee (kssb/8 (machine generated))