Browsing Zinātniskie raksti (CFI) / Scientific articles by Subject "time-dependent density functional theory"
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Chlorine Adsorption on TiO2(110)/Water Interface: Nonadiabatic Molecular Dynamics Simulations for Photocatalytic Water Splitting
(MDPI, 2023)Chloride is one of the most abundant ions in sea water, which is more available than fresh water. Due to lack of H2O adsorbate states near the valence band maximum (VBM) edge, the difficulty of water dissociation incidents ... -
Excited State Calculations of Cu-Doped Anatase TiO2 (101) and (001) Nanofilms
(MDPI, 2024)Excited state calculations are performed to predict the electronic structure and optical absorption characteristics of Cu-doped anatase TiO2 nanofilms, focusing on their (101) and (001) surface terminations. Using model ... -
Influence of Au, Ag, and Cu Adatoms on Optical Properties of TiO2 (110) Surface: Predictions from RT-TDDFT Calculations
(MDPI, 2022)In this paper, real-time time-dependent density-functional theory (RT-TDDFT) calculations are performed to analyze the optical property and charge transitions of a single noble metal atom deposited on rutile TiO2 (110) ...