We study complex chemical processes and reactions with computational methods.
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.
Open position
Students interested in pursuing a Master’s thesis are encouraged to contact Sandra Luber to discuss possible projects (e.g. studies of catalytic systems, small programming/method development projects). Applications for a doctoral or postdoctoral position are highly welcome from exceptional students. For further details, please email Sandra Luber.
Featured News
- Enzyme Ru-Bda
The collaboration of Deqi and Sandra with Frank Würthner resulted in a publication on Enzyme-Like Synthetic Cleft for Light-Driven Water-Oxidation Catalysis Via an Oxide Relay Pathway. Congratulations!
- Top Viewed MLIP for Het Cat
The work of Deqi, Rangsiman, and Sandra on Machine Learning Interatomic Potentials for Heterogeneous Catalysis has been recognized as a top viewed article.
- Anna Vibrational WFNs
Anna and Sandra just published a paper on Compact Vibrational Wave Functions via Linear Optimization.
