Principles and Applications of Density Functional Theory in Inorganic Chemistry I

Kaltsoyannis, N. & J.E. McGrady

ISBN 10: 3540218602 / ISBN 13: 9783540218609

Editore: Springer, 2004

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Still shrinkwrapped ; Structure and Bonding; Vol. 112; 0.63 x 9.37 x 6.22 Inches; 194 pages. Codice articolo 199217

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Titolo: Principles and Applications of Density ...

Casa editrice: Springer

Data di pubblicazione: 2004

Legatura: Hardcover

Condizione: As New

Condizione sovraccoperta: No Dust Jacket As Issued

Descrizione articolo

Riassunto:

Discusses recent developments in the density functional theory and its application in modern inorganic and bio-inorganic chemistry. Focuses on advances in density functional methodology.

Contenuti:

The Calculation of NMR Parameters in Transition Metal Complexes.- Excitation Energies of Metal Complexes with Time-dependent Density Functional Theory.- Applications of Hybrid DFT/Molecular Mechanics to Homogeneous Catalysis.- DFT Computation of Relative Spin-State Energetics of Transition Metal Compounds.