Vacancies in the L1 shell of atoms and molecules can decay non-radiatively via Coster-Kronig decay whereby the vacancy is filled by an electron from the L2,3 shell while a second electron is emitted into the ionization continuum. This process is akin to Auger decay, but in contrast to Auger electrons, Coster-Kronig electrons have rather low kinetic...
status: published
We report the first coupled-cluster study of Auger decay in heavy metals. The zinc atom is used as a case study due to its relevance to the Auger emission properties of the 67Ga radionuclide. Coupled-cluster theory combined with complex basis functions is used to describe the transient nature of the core-ionized zinc atom. We also introduce second-...
First principles calculations in the NiCoCr medium-entropy alloy predict a negative stacking fault energy (SFE) at T=0 K, implying an infinite Shockley partial dissociation distance. Many experiments at room temperature (RT) show however a finite dissociation. This discrepancy has been suggested due to solute strengthening that prevents the partial...
The (ro)vibrational spectra of thiirane, c-C2H4S, and its fully deuterated isotopologue, c-C2D4S, have been studied by means of vibrational configuration interaction theory, VCI, its incremental variant, iVCI, and subsequent variational rovibrational calculations, RVCI, which rely on multidimensional potential energy surfaces of coupled-cluster qua...
Metal oxide semiconductors constitute a vast group of materials whose physical properties are greatly affected by native defects. For decades, x-ray photoelectron spectroscopy (XPS) has been widely used in defect analysis. However, correct interpretation of XPS results remains a difficult task. In this work, we present a detailed first-principles s...
Published in ACS chemical neuroscience
Activation of the human cannabinoid receptor type 1 (hCB1R) with high spatiotemporal control is useful to study processes involved in different pathologies related to nociception, metabolic alterations, and neurological disorders. To synthesize new agonist ligands for hCB1R, we have designed different classes of photoswitchable molecules based on a...
The synthesis, photoreactivity, and spectroscopic characterization of novel 1,2,3-triazole di-heterostilbenes bearing various aliphatic and aromatic substituents on the triazole rings were thoroughly explored. By introducing triazole rings into the o-divinylbenzene moiety, compared with the 2-furyl and 2-thienyl heteroanalogues, these compounds did...
π-Conjugated macrocycles are molecules with unique properties that are increasingly exploited for applications and the question of whether they can sustain global aromatic or antiaromatic ring currents is particularly intriguing. However, there are only a small number of experimental studies that investigate how the properties of π‑conjugated macro...
Multi-dimensional defects created by thermodynamic and mechanical condition strongly limit electron mobility by the scattering of charged carriers in semiconducting BaSnO3 (BSO) epitaxial films. Here, we demonstrate that the density of both extended and point defects in heteroepitaxial BSO films can be decreased simultaneously by exploiting surface...
