Recent Advances in Computational Chemistry - Vol. 1
RECENT ADVANCES IN DENSITY FUNCTIONAL METHODS
Part III
edited by Vincenzo Barone (Università di Napoli Federico II, Italy), Alessandro Bencini (Università di Firenze, Italy) & Piercarlo Fantucci (Università di Milano-Bicocca, Italy)
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.
Contents:
- 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 (Á 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
Readership: Graduate students and researchers in computational chemistry,
theoretical/quantum chemistry, computational physics, solid state chemistry and mathematical physics.
| 432pp |
Pub. date: Feb 2002 |
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