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- W2000799213 abstract "In dye design by changing the conjugation order, computational errors behave differently and are more important than when changing the size of conjugation. A different position of the methine unit in dyes 2-Cyano-3-[5′-(4″-(N,N-dimethylamino) phenyl) thiophen-2′-yl]-acrylic acid and Cyano-[5-(4′-(N,N-dimethylamino) benzylidene)-5H-thiophen-2-ylidene]-acetic acid induces an uncommonly large difference in absorption spectrum. Long-range effects cause a failure of TDDFT using ab initio and hybrid functionals to predict even relative transition energies in spite of a small degree of charge transfer. Orbital energies remain good predictors of the relative energetics and are used to compute the effect of nuclear motions on absorption spectrum." @default.
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- W2000799213 date "2012-02-01" @default.
- W2000799213 modified "2023-10-16" @default.
- W2000799213 title "Computational dye design by changing the conjugation order: Failure of LR-TDDFT to predict relative excitation energies in organic dyes differing by the position of the methine unit" @default.
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- W2000799213 doi "https://doi.org/10.1016/j.cplett.2011.12.079" @default.
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