We develop theoretical methods in chemistry, (bio-)physics, and materials science, with a focus on approaches derived from quantum mechanics, also enhanced by machine learning techniques. Our simulations allow detailed atomistic and realistic insight into complex molecular and materials systems.

Our research spans a variety of systems, ranging from functional coordination compounds, proteins, and other biomolecules, to liquids, interfaces, and other condensed-phase environments like solids. Our work also supports exploration of challenging processes such as solar light-driven reactions, photodynamic (cancer) therapy, and catalysis for sustainable energy research.