Articoli correlati a Principles and Applications of Density Functional Theory...

Principles and Applications of Density Functional Theory in Inorganic Chemistry I: 112 - Rilegato

 
9783540218609: Principles and Applications of Density Functional Theory in Inorganic Chemistry I: 112

Sinossi

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.

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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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