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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.
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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
- Paper TiO2 Water structure
Fabrizio and Sandra just published a paper on Water Structure in the First Layers on TiO2: A Key Factor for Boosting Solar-Driven Water-Splitting Performances in collaboration with other groups on the hydrogen production through TiO2 catalysts via DFT-based simulations and experiments.
- New position
A new PhD position is available in our group. We’re looking forward to your application!
- Propagated (fragment) Pipek–Mezey Wannier functions in real-time time-dependent density functional theory
Lukas and Sandra published a research article on Propagated (fragment) Pipek–Mezey Wannier functions in real-time time-dependent density functional theory in the Journal of Chemical Physics.
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