Titolo: Principles and Applications of Density Functional Theory in Inorganic Chemistry I (Structure and Bonding, 112)
Editore: Springer
Data di pubblicazione: 2004
Lingua: Inglese
ISBN 10: 3540218602
ISBN 13: 9783540218609
Rilegatura: Rilegato
Condizione: New

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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.

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