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
- Fabrizio Engineering of MoSe2 and WSe2
Fabrizio published an article on Engineering of MoSe2 and WSe2 Monolayers and Heterostructures by DFT-Molecular Dynamics Simulations. Congratulations!
- Thesis Rangsiman
Rangsiman successfully defended his PhD thesis on Development of Collective Variables Using Electronic Structure and Statistical Techniques. Congratulations!
- Ravi VCD
Ravi and Sandra published a paper on Calculation of Vibrational Circular Dichroism Spectra Employing Nuclear Velocity Perturbation or Magnetic Field Perturbation Theory Using an Atomic-Orbital-Based Linear Response Approach. Congratulations!
