Principles and Applications of Density Functional Theory in Inorganic Chemistry I (Structure and Bonding, 112)

Kaltsoyanis, Nik

ISBN 10: 3540218602 / ISBN 13: 9783540218609

Editore: Springer, 2004

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Titolo: Principles and Applications of Density ...

Casa editrice: Springer

Data di pubblicazione: 2004

Legatura: Hardcover

Condizione: new

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.