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Start Over Author "Anthon, Christian" Journal inorganic chemistry
4 results on '"Anthon, Christian"'

1. Mimicking the two-dimensional spectrochemical series using density functional computations

Author

Anthon, Christian, Bendix, Jesper, and Schaffer, Claus E.

Subjects
Stereochemistry -- Research, Ligands -- Research, Density functionals -- Usage, Chemistry
Abstract

The study illustrated how Kohn-Sham density functional theory (KS-DFT) could be utilized to provide a computational supplement, when experimental ligand-field results are unobtainable.

Published
2004

3. An average-of-configuration method for using Kohn-Sham density functional theory in modeling ligand-field theory

Author

Anthon, Christian, Bendix, Jesper, and Schaffer, Claus E.

Subjects
Chemistry, Inorganic -- Research, Inorganic compounds -- Composition, Density functionals -- Usage, Methodology -- Analysis, Ligand field theory -- Usage, Ligand field theory -- Analysis, Chemistry
Abstract

Research has been conducted on ligand-field theory. The authors discuss the use of Amsterdam Density Functional package in constraining Kohn-Sham density functional theory in order to define the transition from Kohn-Sham density functional theory to ligand-field theory in the parametrical d (super)q model form.

Published
2003

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