Auflistung nach Schlagwort "density-functional theory"

Auflistung nach Schlagwort "density-functional theory"

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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. ...
  • Freezing and melting transitions of liquids in mesopores with ink-bottle geometry 
    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 ...