Crystalline titanium dioxide (TiO2) coatings have been widely used in photo-electrochemical solar cell applications. In this study, TiO2 and carbon-doped TiO2 coatings were deposited onto unheated titanium and silicon wafer ...
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 ...
We have carried out classical molecular dynamics of various surfaces of TiO2 with its interface with water. We report the geometrical features of the first and second monolayers of water using a Matsui Akaogi (MA) force ...
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 ...
Equilibrium classical molecular dynamics (MD) simulations have been performed to investigate the vibrational motion of water in contact with rutile-(110), rutile-(100), rutile-(001), anatase-(101) and anatase-(001) surfaces ...