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Principles and Applications of Density Functional Theory in Inorganic Chemistry I

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J. Autschbach: The Calculation of NMR Parameters in Transition Metal Complexes.- A. Rosa, G. Ricciardi, O. Gritsenko, E.J. Baerends: Excitation Energies of Metal Complexes with Time-dependent Density Functional Theory.- G. Ujaque, F. Maseras: Applications of Hybrid DFT/Molecular Mechanics to Homogeneous Catalysis.- J.N. Harvey: DFT Computation of Relative Spin-State Energetics of Transition Metal Compounds.

Author(s): N. Kaltsoyannis, J.E. McGrady (auth.)
Series: Structure and Bonding 112
Edition: 1
Publisher: Springer-Verlag Berlin Heidelberg
Year: 2004

Language: English
Pages: 194
Tags: Inorganic Chemistry; Theoretical and Computational Chemistry; Physical Chemistry

Front Matter....Pages -
The Calculation of NMR Parameters in Transition Metal Complexes....Pages 1-48
Excitation Energies of Metal Complexes with Time-dependent Density Functional Theory....Pages 49-116
Applications of Hybrid DFT/Molecular Mechanics to Homogeneous Catalysis....Pages 117-150
DFT Computation of Relative Spin-State Energetics of Transition Metal Compounds....Pages 151-184
Back Matter....Pages -