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- W2034380087 abstract "Abstract We report a comprehensive computational study on the electronic and optical properties of a hemi-squaraine organic dye recently proposed for Dye Sensitized Solar Cells (DSSCs) applications. Ground and excited state properties have been computed within DFT and TD-DFT approaches, respectively. Results from 10 different functionals ranging from pure GGA (mPW91 and PBE), to global hybrids (B3LYP, PBE0, mPW1K and M05-2X) and range separated hybrids (ω-B97X, LC-ωPBE, CAM-B3LYP and HSE06) have been analyzed and compared to available experimental data. Aggregation effects on the electrochemical and optical properties of the dye have been also analyzed." @default.
- W2034380087 created "2016-06-24" @default.
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- W2034380087 date "2013-08-01" @default.
- W2034380087 modified "2023-09-25" @default.
- W2034380087 title "Photoelectrochemical properties of the CT1 dye: A DFT study" @default.
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- W2034380087 doi "https://doi.org/10.1016/j.molstruc.2013.04.010" @default.
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