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, involving exciton decay at donor-acceptor heterojunctions [Huix-Rotllant, Tamura, Burghardt, J. Phys. Chem. Lett. 6, 1702 (2015), Polkehn et al., J. Phys. Chem. Lett. 7, 1327 (2016)] and singlet fission [Tamura, Huix-Rotllant, Burghardt, Olivier, Beljonne, Phys. Rev. Lett. 115, 107401 (2015)].
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 [Mondal, Biswas, Goldau, Heckel, Burghardt, J. Phys. Chem. B 119, 11275 (2015), Rastaedter, Biswas, Burghardt, J. Phys. Chem. B 118, 8478 (2014)].
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.