Gilbert Grell

In molecular systems, the ultrafast motion of electrons initiates the process of chemical change. Tracking this electronic motion across molecules requires coupling attosecond time resolution to atomic-scale spatial sensitivity. In this…

We present the application of the spherically averaged continuum model to the evaluation of molecular photoelectron and resonant Auger electron spectra. In this model, the continuum wave function is obtained in a numerically efficient way…

In this contribution we present a protocol to evaluate partial and total Auger decay rates combining the restricted active space self-consistent field electronic structure method for the bound part of the spectrum and numerically obtained…

X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of transition metal complexes has to account for effects due…

We discuss the system-specific optimization of long-range separated density functional theory (DFT) for the prediction of electronic properties relevant for a photocatalytic cycle based on an Ir(III) photosensitizer (IrPS). Special…