ACTRIS Atmospheric Simulation Chamber Community (ASCC) Workshop und ATMO-ACCESS Projekttreffen
ACTRIS Atmospheric Simulation Chamber Community (ASCC) Workshop und ATMO-ACCESS Projekttreffen
Completed projects
Hexanuclear Copper(I) Complexes
Exploring the bonding and elucidating the character of the excited states of Hexanuclear copper complexes with thiourea derivatives as ligands
Identity crisis of an Oxatellurazole
Structural ambiguity and tendency to engage in different secondary bonding interactions (SBIs) indicate a high uncertainty of the true electronic structure of this compound
Organic dye-sensitized TiO2 interfaces
Theoretical investigations of dye-sensitized solar cells (DSSCs) using linear response time-dependent density functional theory (LR-TDDFT) and electron dynamics
Thesis: Theoretical Investigations of Organic Dye-sensitized Solar Cells using Density Functional Theory
Evaluation of the performance of three different types of XC hybrid functionals, i.e. the global hybrid B3LYP, the range-separated hybrid CAM-B3LYP and the local hybrids Lh12ctSsifPW92 and Lh12ct-SsirPW92 for the excited state calculations and interfacial level alignments in combined dye@TiO2 systems and study of the charge-transfer mechanism at the dye-semiconductor interface by means of natural transition orbitals (NTOs).
