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, also enhanced by machine learning techniques. Our simulations allow detailed atomistic and realistic insight into complex molecular and materials systems.
Our research spans a variety of systems, ranging from functional coordination compounds, proteins, and other biomolecules, to liquids, interfaces, and other condensed-phase environments like solids. Our work also supports exploration of challenging processes such as solar light-driven reactions, photodynamic (cancer) therapy, 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
- Runner up poster Tjeerd
Tjeerd has won the runner up to the best poster price for the computational chemistry session at the SCS Fall Meeting with his poster Pushing ΔSCF to new frontiers: Spin-orbit coupling in gas and extended condensed phase systems
- Ziwei Stable
Ziwei and Sandra have published their work on Stable, Fast, and Accurate Kohn–Sham Matrix Reconstruction in Gaussian Basis for Open-Shell Molecular and Condensed-Phase Systems via Density Matrix Penalization in JCTC. Congratulations!
- Sparkhub gold
Our group has received the SPARKHub Gold Certification from the UZH Department of Chemistry!
