The research agenda of the "Molecular Quantum Dynamics" group includes four topics: Non-reactive and reactive dynamics of nuclear degrees of freedom, Photophysics and Photochemistry of elementary processes, dynamics after X-ray core hole excitation, and Environmental Physics. The dynamics of nuclei is studied in the context of linear and nonlinear vibrational spectroscopy as a means to unravel the relation between molecular structure, dynamics, and function. The arsenal of methods comprises those from quantum, semiclassical, and classical theory. Applications are concerned with liquid water or ionic liquids. Photo-induced processes in electronically excited molecular states are investigated with various electronic structure and dynamics methods. Particular emphasis is put on systems relevant for photocatalysis and solar energy conversion. With the advent of novel X-ray sources core-level spectroscopy has experienced a revival as a means to unravel, for instance, details of electronic structure and dynamics in situ. We focus on transition metals in various environments, which are studied using first principles methods. Finally, an interdisciplinary effort is devoted to the introduction of atomistic simulation techniques into the field of soil science. Targets are pollutants and their interaction with soil components such as organic compounds or mineral surfaces.
|Nuclear Dynamics||Photophysics and Photochemistry|
|X-Ray Spectroscopy||Environmental Physics|