Our research group focuses on computational mechanistic studies, including quantum chemistryand machine learning, in combination with kinetic experimental work. Due to this interdisciplinary approach, group members are not limitedto theoretical studiesor experimental reactions, but can draw from both fields to identify reaction mechanisms.
Cheminformatics is also part of our research scope, including automated workflowsfor quantum mechanical protocols, such as the post-processing of calculations, conformer generation, and data analysis. Also, we develop machine learning predictors of molecular properties using structural features and data obtained from quantum mechanical calculations.