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The molecular geometries, electronic structures, and absorption spectra of two organic dyes, 3-(5-(4-(IDB)phenyl)thiophene-2-yl)-2-cyanoacrylic acid (IDB-1), and 3-(5-(4-(IDB)styryl) thiophene-2-yl)-2-cyanoacrylic acid (IDB-2), before and after binding to TiO 2 cluster were investigated by density functional theory (DFT) and time-dependent DFT (TDDFT) methods to understand the effect of enhanced...
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