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. Our simulations allow detailed atomistic insight into complex systems and exploration of challenging processes. Examples include the study of functional coordination compounds, (bio-)molecules, and condensed phase systems such as liquids and interfaces as well as solar light-driven processes 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
- Chiral Spectroscopy of Bulk Systems with Propagated Localized Orbitals
Lukas and Sandra published a research article on Chiral Spectroscopy of Bulk Systems with Propagated Localized Orbitals in Journal of Chemical Theory and Computation.
- The Role of Aqueous Solvation on the Intersystem Crossing of Nitrophenols
Eva, Momir and Sandra published a research article on The Role of Aqueous Solvation on the Intersystem Crossing of Nitrophenols in Journal of Chemical Theory and Computation.
- Vibrational spectroscopy by means of first-principles molecular dynamics simulations Most downloaded article
The article by Edward and Sandra, Vibrational spectroscopy by means of first-principles molecular dynamics simulations, was one of the most downloaded during its first 12 months of publication in WIREs.
