The Luber Group
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.
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!
- 1 December 2022 - A review On the vibrations of formic acid predicted from first principles by Anna and Sandra has been selected by the Editors as a 2022 HOT PCCP article.
- 29 November 2022 - Rangsiman and Sandra have published DeepCV: A Deep Learning Framework for Blind Search of Collective Variables in Expanded Configurational Space in JCIM.
- 17 November 2022 - Anna and Sandra published a review article On the vibrations of formic acid predicted from first principles in PCCP.
- 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.