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Insights into the role of D-A-pi-A type pro-aromatic organic dyes with thieno[3,4-b]pyrazine as A acceptor group into dye-sensitized solar-cells. A TD-DFT/periodic DFT study
(2019)
Time-dependent density functional theory (TD-DFT)/periodic DFT calculations were performed to determine the role of pro-aromatic organic D-A-pi-A type dyes (the NL1-NL17 family) with Thieno[3,4-b]pyrazine (Tpy) as A acceptor ...
Simulation of natural dyes adsorbed on TiO2for photovoltaic applications
(Elsevier Ltd, 2017)
Exploring the relevance of thiophene rings as bridge unit in acceptor-bridge-donor dyes on self-aggregation and performance in DSSCs
(John Wiley and Sons Inc., 2018)
Radiative decay channel assessment to understand the sensing mechanism of a fluorescent turn-on Al3+ chemosensor
(John Wiley and Sons Inc., 2020)
Optoelectronic properties of triphenylamine based dyes for solar cell applications. A DFT study
(Sociedade Brasileira de Quimica, 2018-02)
Dye-sensitized solar cells (DSSCs) based on triphenylamine (TPA) as a donor group linked with the acceptor cyanoacrylic acid electron acceptor by 2,2'-bithiophene as π-bridged (D-π-A) has been investigated by Density ...
UV–Vis spectroscopic study and DFT calculation on the solvent effect of trimethoprim in neat solvents and aqueous mixtures
(Elsevier Science, 2014-08)
The solvatochromic behavior of trimethoprim (TMP) was analyzed using UV–Vis spectroscopy and DFT methods in neat and binary aqueous solvent mixtures. The effects of solvent dipolarity/polarizability and solvent–solute ...
Aplicación de la teoría del funcional de la densidad dependiente del tiempo para el estudio de las características plasmónicas de nano cintas de grafeno.
(Escuela Superior Politécnica de Chimborazo, 2018-03)
This research was about the study of Graphene nanoribbon plasmonic character from 3p, 3p+1, and 3p+2 group, it was researched with the Time-dependent density functional theory (TD DFT) and the random phase approximation ...
Theoretical Study of the Electronic Spectrum of Disulfur Monoxide
(Verlag Z Naturforsch, 2014-04)
The near ultraviolet-visible absorption spectrum of disulfur monoxide (S2O) has been theoreticallystudied by using the time-dependent density functional theory (TD-DFT) and the equation of motion coupled-cluster singles ...