Quantum chemical modeling of components of dye-sensitized solar cells |
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| Authors: | I V Polyakov A A Moskovskii M G Khrenova A V Nemukhin |
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| Institution: | 16275. Department of Chemistry, Moscow State University, Moscow, Russia
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| Abstract: | Ab initio approaches of quantum chemistry, including the fragment molecular orbital (FMO) method, as well as the multiconfigurational quasidegenerate perturbation theory (XMCQDPT2) and time-dependent density functional theory (TD DFT) were applied to compute optical spectra of a polyene dye molecule on the surface of titanium dioxide. |
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