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• W2125890231 abstract "Abstract A polarizable molecular dynamics simulation and calculation scheme for site energy disorder is presented in amorphous tris(8‐hydroxyquinolinato)aluminum (Alq 3 ) by means of the charge response kernel (CRK) method. The CRK fit to the electrostatic potential and the tight‐binding approximation are introduced, which enables modeling of the polarizable electrostatic interaction for a large molecule systematically from an ab initio calculation. The site energy disorder for electron and hole transfers is calculated in amorphous Alq 3 and the effect of the polarization on the site energy disorder is discussed." @default.
• W2125890231 created "2016-06-24" @default.
• W2125890231 creator A5033780451 @default.
• W2125890231 date "2010-01-26" @default.
• W2125890231 modified "2023-10-10" @default.
• W2125890231 title "Polarizable Atomistic Calculation of Site Energy Disorder in Amorphous Alq₃" @default.
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• W2125890231 doi "https://doi.org/10.1002/cphc.200900648" @default.
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