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!
- 20 June 2022 - Rangsiman has been awarded the Best Oral Presentation for Finding Hidden Product States in Configurational Space using Machine Learning, at CMSZH retreat 2022.
- 8 June 2022 - Momir, Eva, and Sandra published Spin–Orbit Couplings for Nonadiabatic Molecular Dynamics at the ΔSCF Level in JCTC.
- 18 April 2022 - Chandan and Sandra have just published Robust ΔSCF calculations with direct energy functional minimization methods and STEP for molecules and materials in JCP. Congrats!
- 06 April 2022 - The recent publication of Eva, Momir, and Sandra was featured in JCP and selected for the cover picture!
- 01 April 2022 - Edward, Tomáš, Chandan, and Sandra published the implementation of Nuclear Velocity Perturbation Theory and Magnetic Field Perturbation Theory for Vibrational Circular Dichroism spectroscopy in JCTC!