Description of the statically/strongly correlated 3C-SiC(100) surface

• closed- and open-shell single-configurational HF and DFT calculations using periodic slab models
• in-depth analysis of the band structure
• comparison to cluster model calculations using the multiconfigurational methods CASSCF and NEVPT2

Explaining the regio- and stereoselectivity of Ti-catalyzed hydroaminoalkylation reactions considering the multitude of conformers

• automated creation of conformer ensembles using CREST and CENSO
• DFT calculations of the reactants and transition states
• usage of transition state theory and the Curtin-Hammet principle