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

absent: A. Sinyavskiy

Open positions

PhD student

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.


  • 27 October 2023 - Fabrizio has received the Spark funding grant from the Swiss National Science Foundation (SNSF).
  • 25 September 2023 - Sandra has received the IAAM Scientist Medal from the International Association of Advanced Materials.
  • 20 September 2023 - Open PhD position in our group
  • 12 September 2023 - Conference picture of the 59th Symposium on Theoretical Chemistry
  • 31 Aug 2023 - Anna has received an award for her poster 'Linear optimization of molecular vibrational states' at the European Conference on Computational & Theoretical Chemistry 2023 in Thessaloniki, Greece.