Computational photocatalysis modeling of photophysics and photochemistry at interfaces - Kilin, Dmitri; Kilina, Svetlana V.; Han, Yulun; American Chemical Society. Division of Computers in Chemistry; American Chemical Society. Division of Physical Chemistry (Washington, DC American Chemical Society, 2019)
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.
Includes bibliographical references and index.
Electronic reproduction.
Keywords: Photocatalysis -- Mathematical models; Photochemistry -- Mathematical models; Electronic books