Theoretical and computational chemistry
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.
Sandra Luber has been honored with a number of awards. In 2017, she has, for instance, received the Clara Immerwahr Award (first theoretician awarded) and she has been the first female scientist to obtain the Hans G. A. Hellmann Award and the Robin Hochstrasser Young Investigator Award (first woman awarded). Additionally, she is the recipient of the Werner Prize 2018 of the Swiss Chemical Society, the Jochen Block Prize 2019 of the German Catalysis Society, and the Carl Duisberg Memorial Prize 2019 of the German Chemical Society.
The following topics have been in the center of our research:
Investigation of Chiral Systems
Vibrational Spectroscopy for Condensed Phase Systems and Interfaces
Analysis of Functional Compounds
Catalysis and Design