Browsing by Subject "density-functional theory"

Browsing by Subject "density-functional theory"

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  • 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. ...
  • Khokhlov, Alexey; Valiullin, Rustem; Kaerger, Joerg; Steinbach, Frank; Feldhoff, Armin (Bristol : IOP Publishing Ltd., 2007)
    Freezing and melting behavior of nitrobenzene in mesoporous silicon with different pore size and with different porous structure have been studied using H-1 NMR cryoporometry. With the bulk phase surrounding the porous ...