Principles and Applications of Density Functional Theory in Inorganic Chemistry I (Structure and Bonding Vol.112) （2004. X, 194 p. w. 34 figs. 23,5 cm）

Ed. by N. Kaltsoyannis and J. E. McGrady

SPRINGER, BERLIN（2004発売）

SPRINGER, BERLIN（2004発売）

• 製本 Hardcover:ハードカバー版／ページ数 194 p.
• 商品コード 9783540218609

基本説明

Contents: 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.- and more.

Description

(Table of content)
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.

Contents

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.