- Transition-metal catalysed reaction mechanisms
- Carboxylation reactions with CO2
- Density functional theory (DFT)
- ab-initio Molecular dynamics (AIMD)
- Coupled-cluster (CC)
I am Phd student in computational chemistry investigating reaction mechanism. This work involves the search of intermdiates and transition states (TS) of reactions to predict their likelyhood to occur and what the most important steps are. The obtained understanding of the reaction mechanism can be used to improve the experimental reaction condition.