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
- CP2K Review
The group just published a review paper on Exploring Excited-State Electronic Structure, Spectroscopy, and Nonadiabatic Dynamics with CP2K’s Multifaceted Approach! In this review, we highlight our contributions to the CP2K package and show its capabilities.
- Andrey dSCF
Andrey, Momir, and Sandra published an article on Bridging the Gap between Variational and Perturbational DFT-Based Methods for Calculating Excited States. Congratulations!
- Tjeerd Cubane
Tjeerd and Sandra collaborated with prof.dr. G. Patzke and D. Civettini on a paper about Structure and Catalytic Properties of Homo- and Heterometallic Iron(II)-Based Di(2-pyridyl)ketone Oxoclusters in the Journal of the American Chemical Society. Congratulations!
