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
- 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!
- Anna Thesis
Anna Kelemen has successfully defended her thesis On the Theory of Predicting Vibrational Spectra and the Optimization of Vibrational Wave Functions . Congratulations!
