Recent Advances In Density Functional Methods, Part Iii
Will be published approx. on 31. January 2002
Book
Hardback
432 pages
978-981-02-4825-3 (ISBN)
Description
In the last few years, much attention has been given by theoretical chemists to the development of more accurate model functionals and faster computational techniques including excited electronic states. The 8th International Conference on the Applications of Density Functional Theory to Chemistry and Physics, held in Rome, Italy, on 6-10 September 1999, gathered chemists and physicists to present and discuss state-of-the-art methodological developments and applications of density functional theory (DFT) to increasingly complex systems. The scientists shared their knowledge and experience in DFT, enabling them to face the challenges posed by the needs of high level modeling and simulation in their disciplines. The meeting was opened with an exciting lecture delivered by Nobel laureate W Kohn.The growing use of DFT in studying organic, inorganic and organometallic molecules, clusters and solids provided the basis for the success of the conference, whose main contributions are collected in this invaluable book.
More details
Series
Language
English
Place of publication
Singapore
Singapore
Target group
Professional and scholarly
College/higher education
Product notice
Laminated cover
Dimensions
Height: 229 mm
Width: 152 mm
Thickness: 25 mm
Weight
18 gr
ISBN-13
978-981-02-4825-3 (9789810248253)
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Schweitzer Classification
Persons
Content
Applications of Density Functional Theory in Solid State Chemistry (S T Bromley et al.) On the Calculation of Ionization Energies within Density Functional Theory (H Chermette et al.) Modeling Molecular Magnetism Using DFT (I Ciofini et al.) Structural and Magnetic Properties of Model Spin Probes in Aqueous Solution: An Application of Recent Developments in Density Functional Theory and in the Polarizable Continuum Model (R Improta & V Barone) Correlation Energy for Isoelectronic Series of Atoms by the Line Integral Method (V V Karasiev et al.) Theory for a Single Excited State Differential Virial Theorem (? Nagy) Studies of the Nonadditive Kinetic Energy Functional and the Coupling between Electronic and Geometrical Structures (R F Nalewajski) The Description of the Photoionization Process by the B-Spline Density Functional Method (M Stener & P Decleva) Prediction of the Structural and Electronic Properties of Polymeric Systems (M E Vaschetto et al.) Hydroxyl Radical Reactions in Biological Media (S D Wetmore et al.) and other papers