Computational photocatalysis : modeling of photophysics and photochemistry at interfaces Spin unrestricted and spinor nonradiative relaxation dynamics in functionalized semiconductors Electronic structure and excited state dynamics of TiO2 nanowires Optical properties of the TiO2(110) surface with adsorbed Ag atoms relevant to photocatalysis and photovoltaics Computational simulation of trapped charge carriers in TiO2 and their impacts on photocatalytic water splitting Time domain Ab initio studies of excited state dynamics at nanoscale interfaces Phonon mediated ultrafast hole transfer from photoexcited CdSe quantum dots to black dye Comprehensive study of multiple exciton generation in chiral carbon nanotubes using ManyBody perturbation theory based on density functional theory simulations Functionalized carbon nanotube excited states and optical properties Understanding the electrochemical reduction of carbon dioxide at copper surfaces Effect of competitive adsorption at the interface between aqueous electrolyte and solid electrode Atomistic simulations of plasmon mediated photochemistry Modeling of photooxidative degradation of aromatics in water matrix : a quantitative structure property relationship approach Physical properties of conjugated nanopore materials Photo induced charge separation and photoredox catalysis in cerium based metal organic frameworks Excited state electronic structure of single site vanadium oxide photocatalysts supported on mesoporous silica.