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
- Implementation of frozen density embedding in CP2K and OpenMolcas
Lukas and Sandra published a paper on Implementation of frozen density embedding in CP2K and OpenMolcas: CASSCF wavefunctions embedded in a Gaussian and plane wave DFT environment. It was chosen as the editor’s pick, congratulations!
- Machine Learning Interatomic Potentials for Heterogeneous Catalysis
Deqi, Rangsiman and Sandra published a paper on Machine Learning Interatomic Potentials for Heterogeneous Catalysis.
- Publication Grand Canonical Ensemble Approaches in CP2K
Ziwei and Sandra published a paper on Grand Canonical Ensemble Approaches in CP2K for Modeling Electrochemistry at Constant Electrode Potentials in JCTC.
