Our research directions focus on quantum, classical, and mixed quantum-classical techniques to describe non-equilibrium evolution in high-dimensional molecular systems.
Among our areas of special interest are ultrafast excited-state processes where coherent quantum evolution is accompanied by the environment's non-equilibrium dynamics. Our recent work in this context includes the photophysics of functional organic polymer materials:
Quantum, hybrid quantum-classical and QM/MM methods, along with classical MD approaches are employed to study photoactive biological assemblies. Recent work has addressed the controlled destabilization of RNA and DNA by azobenzene photoswitches, as well as ultrafast CO photolysis from myoglobin:
Method development focuses on
We are members of the Research Training Group "Complex Scenarios of Light Control" (CLiC) dedicated to the study and design of tailored photocontrol of biological systems.