Principles and Applications of Density Functional Theory in Inorganic Chemistry I

Kaltsoyanis Nik McGrady John E.

ISBN 10: 3540218602 / ISBN 13: 9783540218609

Editore: Springer, 2004

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pp. 212.

Codice articolo 18329962

Dati bibliografici

• Titolo: Principles and Applications of Density Functional Theory in Inorganic Chemistry I
• Editore: Springer
• Data di pubblicazione: 2004
• Lingua: Inglese
• ISBN 10: 3540218602
• ISBN 13: 9783540218609
• Rilegatura: Rilegato
• Condizione: Used

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.