Fig. 15. Examples of recent computational studies on DSC components. (a) electron (green) and hole (blue) densities at the beginning of the simulation (t = 0 fs) and upon electron injection (t = 100 fs) for benzohydroxamic acid anchored on TiO₂ with full explicit water solvation. Adapted with permission from ref. 135. Copyright 2020 American Chemical Society. (b) Analysis of charge transfer parameters in Cu-based electrolytes. Adapted with permission from ref. 95. Copyright 2018 American Chemical Society. (c) Isosurfaces of band-decomposed charge density of the lowest unoccupied band of the push–pull dye T1/NiO system. Adapted with permission from ref. 136. Copyright 2019 American Chemical Society. (d) Anchoring geometry of C343 as a model dye on NiO during the molecular dynamics simulation in explicit water. Adapted with permission from ref. 137. Copyright 2017 American Chemical Society.