PhD student positions:

A7: Reactive Molecules in Confinement – from Matrix Cages to Surface Molecules

The aim of the project is to synthesize and isolate highly reactive carbenes and radicals in matrix cages, supramolecular host molecules, and on surfaces, and to investigate the bimolecular chemistry of these species. In combination with organic synthesis including isotopic labelling, laser-induced photochemical reactions are studied for carbene precursors and small molecules under cryogenic conditions, e.g. inert gas matrices, amorphous water ice, or parahydrogen matrices. The employed spectroscopic methods combine matrix isolation with IR and UV-VIS studies as well as with X- and Q-band EPR spectroscopy.

Principal investigator: Wolfram Sander

B5: Nanoconfined Chemistry within Graphene Slit Pores

The aim of the project is to explain nanoconfinement effects on chemical reactivity by computationally studying archetypical chemical reactions in water within graphene slit pores via tuning interlayer distances. Confinement is achieved by graphene sheets with different interlayer distance down to the limit of allowing only a water monolayer in the confined space, while water self-dissociation plus other key reactions, e.g. nucleophilic substitutions and elimination reactions, are explored. The employed methods comprise ab initio molecular dynamics simulations (CP2K), DFT with dispersion corrections (RPBE-D3), a QM/MM hybrid scheme combining force fields with ab initio electronic structure calculations, and sampling of free energy landscapes.

Principal investigator: Dominik Marx