307 citations
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4 papers · 1 filter
Atom-Specific Probing of Electron Dynamics in an Atomic Adsorbate by Time-Resolved X-ray Spectroscopy
Simon Schreck, Elias Diesen, Martina Dell'Angela +25
The electronic excitation occurring on adsorbates at ultrafast time scales from optical lasers that initiate surface chemical reactions is still an open question. Here, we report t…
Effect of molecular and electronic geometries on the electronic density in FLO-SIC
Simon Liebing, Kai Trepte, Sebastian Schwalbe
Recently, Trepte et al. [J. Chem. Phys., vol. 155, 2021] pointed out the importance of analyzing dipole moments in the Fermi-Löwdin orbital (FLO) self-interaction correction (SIC)…
Ultrafast adsorbate excitation probed with sub-ps resolution XAS
Elias Diesen, Hsin-Yi Wang, Simon Schreck +24
We use a pump-probe scheme to measure the time evolution of the C K-edge X-ray absorption spectrum (XAS) from CO/Ru(0001) after excitation by an ultrashort high-intensity optical l…
Modeling interstellar amorphous solid water grains by tight-binding based methods: comparison between GFN-XTB and CCSD(T) results for water clusters
Aurèle Germain, Piero Ugliengo
One believed path to Interstellar Complexes Organic Molecules (iCOMs) formation inside the Interstellar Medium (ISM) is through chemical recombination at the surface of amorphous s…