Collective electrostatic effects arise, when when materials or interfaces comprise ordered assemblies of dipoles. These can, for example, be used to change the resistance carrier injection at interfaces by orders of magnitude. Recently, we have also shown that they can significantly impact the potential within poroes of metal-organic or covalent-organic frameworks, which is expected to directly impact redox processes (e.g., in batteries), catalytic processes, or excited state charge separation. The goal of this thesis is to explore to what extent such efects can be impacted by the presence of solvent molecules emplyong DFT-based band-structure calculations in combinations with molecular dynamics calculations using system-specifically amchine-learned force fields. COMPENSATION: 440€ per month / for at least 6 months

CONTACT: Egbert Zojer (Egbert.Zojer@tugraz.at)