Browsing Naturwissenschaftliche Fakultät by Author "Daul, Claude"

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The angular overlap model extended for two-open-shell f and d electrons

Ramanantoanina, Harry; Urland, Werner; Cimpoesu, Fanica; Daul, Claude (Cambridge : Royal Society of Chemistry, 2014-05-01)

We discuss the applicability of the Angular Overlap Model (AOM) to evaluate the electronic structure of lanthanide compounds, which are currently the subject of incredible interest in the field of luminescent materials. ...
Ligand field density functional theory calculation of the 4f2 → 4f15d1 transitions in the quantum cutter Cs 2KYF6:Pr3+

Ramanantoanina, Harry; Urland, Werner; Cimpoesu, Fanica; Daul, Claude (Cambridge : Royal Society of Chemistry, 2013)

Herein we present a Ligand Field Density Functional Theory (LFDFT) based methodology for the analysis of the 4fn → 4f n-15d1 transitions in rare earth compounds and apply it for the characterization of the 4f2 → 4f15d 1 ...
Ligand field density functional theory for the prediction of future domestic lighting

Ramanantoanina, Harry; Urland, Werner; Garcia-Fuente, Amador; Cimpoesu, Fanica; Daul, Claude (Cambridge : Royal Society of Chemistry, 2014-05-13)

We deal with the computational determination of the electronic structure and properties of lanthanide ions in complexes and extended structures having open-shell f and d configurations. Particularly, we present conceptual ...

Now showing items 1-3 of 3

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