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
- Nacho SF-TDDFT
Luis Ignacio and Sandra published a paper on Spin-Flip TDDFT within the Sternheimer Formulation: A Gaussian and Plane Wave Implementation in the Journal of Physical Chemistry A. Excellent work!
- Fabrizzio Deqi Hydrothermally
Fabrizzio, Deqi, and Sandra collaborated with prof. dr. S. Pokrant to publish Hydrothermally Synthesized BiVO4: The Role of KCl as Additive for Improved Photoelectrochemical and Photocatalytic Oxygen Evolution Reactivity. Congratulations!
- Arianit Defense
Arianit has succesfully defended his master thesis on “A Multi-Scale Ab-Initio Framework for Transient Vibrational Spectroscopy of Ultrafast Photophysics in
HBT”. Congratulations!
