The Luber Group

Our research

Our research deals with the development of theoretical methods at the interface of chemistry, biology, physics, and materials science. In particular, approaches derived from quantum mechanics have been in the focus of our work. We use various methods including wavefunction- and density functional theory-based approaches as well as ab initio molecular dynamics, enhanced sampling methods, Quantum Monte Carlo, and quantum mechanics/molecular mechanics. Applications encompass a broad range of systems ranging from (bio-)molecules and functional coordination compounds to condensed phase systems and solar light-driven processes.

Overview of our research interests

The group

Group picture

Open positions

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.

We have an open PhD position. Apply here!

We have an open PostDoc position. Apply here!


  • 22 September 2022 - Eva has received an award for her poster The ΔSCF method for non-adiabatic dynamics of systems in solution presented at the 58th Symposium on Theoretical Chemistry in Heidelberg, Germany.
  • 22 September 2022 - Johann Mattiat, a PostDoc in our group, gave a contributed talk entitled Spectroscopic simulations with real-time TDDFT – linear response and gauge dependence at the 58th Symposium on Theoretical Chemistry in Heidelberg, Germany.
  • 21 July 2022 - In collaboration with the group of prof. Spingler at UZH, Eva and Sandra published their research on Mesodiphenylhelianthrene in organic letters.
  • 14 July 2022 - Sandra was newly appointed as associate editor of WIRES mol. comp. sci.
  • 20 June 2022 - Congrats to Ph.D. student Anna Kelemen! She received the UZH Candoc Grant 2022.