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
- Momir dSCF Hybrids
Momir and Sandra publushed their work on Origin of the Singlet Excited Electronic Energy Shifts in ΔSCF with Fractional Occupation Numbers and Hybrid Density Functionals in the Journal of Chemical Theory and Computation.
- Deqi Fabrizio Coordination sphere
Deqi, Fabrizio, and Sandra published together with Frank Würthner and co-workers on Secondary Coordination Sphere Effects in Macrocycle-Embedded Mononuclear Ru(bda) Water Oxidation Catalysts.
- Sandra Key Note
Sandra delivered the keynote speech at the research gala Sparkling Research
