ENGLISH

Principles and Applications of Density Functional Theory in Inorganic Chemistry I

By N. Kaltsoyannis , J.E. McGrady (auth.)

Book information

Publisher
Springer-Verlag Berlin Heidelberg
Year
2004
ISBN
9783540218609, 9783540409243
Language
english
Format
PDF
Filesize
2 MB (1952729 bytes)
Series
Structure and Bonding 112
Edition
1
Pages
194\182
Time added
2020-08-30 06:11:09
Inorganic Chemistry; Theoretical and Computational

Description

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. 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 -

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