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A TD-DFT study of the effects of structural variations on the photochemistry of polyene dyes

Agrawal, Saurabh ; Dev, Pratibha ; English, Niall J. ; Thampi, Ravindranathan ; MacElroy, J. M. Don (RSC publications, 2011-10-06)

We report a TD-DFT study of three polyene dyes namely: NKX-2553, NKX-2554 and NKX-2569 in isolation as well as upon their adsorption on TiO2 nanoparticles. By choosing closely related dyes we wish to focus on the effects ...
First-principles study of the excited-state properties of coumarin-derived dyes in dye-sensitized solar cells

Agrawal, Saurabh ; Dev, Pratibha ; English, Niall J. ; Thampi, Ravindranathan ; MacElroy, J. M. Don (RSC publishing, 2011-06-23)

Using Time-Dependent Density Functional Theory (TD-DFT), we have investigated the optical properties of dye-sensitized solar cells (DSSCs) comprised of TiO2 nanoparticle sensitized with two coumarins, namely, NKX-2311 and ...
Functional Assessment for Predicting Charge-Transfer Excitations of Dyes in Complexed State: A Study of Triphenylamine-Donor Dyes on Titania for Dye-Sensitized Solar Cells

Dev, Pratibha ; Agrawal, Saurabh ; English, Niall J. (American Chemical Society, 2012-12-13)

Time-dependent density functional theory (TD-DFT) was employed to calculate the UV/vis spectra for three of the triphenylamine (TPA)-donor dyes, TC1, L1, and LJ1, in isolation as well as when complexed with a titania ...

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