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• W2005214622 abstract "The exciton scattering (ES) approach attributes excited electronic states in quasi-1D branched polymer molecules to standing waves of quantum quasiparticles (excitons) scattered at the molecular vertices. We extract their dispersion and frequency-dependent scattering matrices at termini, ortho, and meta joints for $ensuremath{pi}$-conjugated phenylacetylene-based molecules from atomistic time-dependent density-functional theory (TD DFT) calculations. This allows electronic spectra for any structure of arbitrary size within the considered molecular family to be obtained with negligible numerical effort. The agreement is within 10--20 meV for all test cases, when comparing the ES results with the reference TD DFT calculations." @default.
• W2005214622 created "2016-06-24" @default.
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• W2005214622 date "2008-02-07" @default.
• W2005214622 modified "2023-09-23" @default.
• W2005214622 title "Multiscale Modeling of Electronic Excitations in Branched Conjugated Molecules Using an Exciton Scattering Approach" @default.
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• W2005214622 doi "https://doi.org/10.1103/physrevlett.100.057405" @default.
• W2005214622 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18352429" @default.
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