• Exploring of the discrimination power of deep-UV RRS (excitation below 260 nm). This offers higher sensitivity and reduces fluorescence interference, but results in a reduced spectral information content Nevertheless, we could discriminate pyrene derivatives based on their RRS spectra.. With state-of-the-art computational methods we could simulate RRS spectra using linearresponse time-depende...

The stability of the α-nitronyl nitroxide radical unit under acidic conditions is investigated by an integrated experimental UV/Vis spectroscopy and TDDFT study. In the field of molecular magnetism, α-nitronyl nitroxide radicals are important as purely organic spin carriers due to their synthetic versatility. Here, the existence of an intermediate of the protonated α-nitronyl nitroxide radical ...

We develop and test a method that integrates many-electron weak-field asymptotic theory (ME-WFAT) [Phys. Rev. A 89, 013421 (2014)] in the integral representation (IR) into density functional (DFT) framework. In particular, we present modifications of formula IR ME-WFAT to incorporate potential terms unique DFT. By solving an adiabatic rate equation for angle-resolved ionization yield our DFT-ba...