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Erste Ergebnisse der WAVES-Studie bestätigen die Annahme einer deutlich höheren Zufriedenheit von Patient:innen im Zusammenhang mit der Mitteilung der Erstdiagnose Brustkrebs, wenn sich die Ärztin / der Arzt Zeit dafür nahm, im Idealfall mindestens 30 Minuten. Der Bedarf an verbesserter Kommunikation hinsichtlich eines angemessenen Zeitrahmens für die Diagnoseübermittlung bei Brustkrebs-Erkrankten wird damit klar aufgezeigt. Diese Daten bieten die Grundlage für eine mögliche Umstrukturierung in der Behandlung Brustkrebs-Erkrankter, die bisher in der aktuellen Vergütungsstruktur nicht abgebildet ist. Die Studie rekrutiert weiterhin.
A detailed investigation of the energy levels of perylene-3,4,9,10-tetracarboxylic tetraethylester as a representative compound for the whole family of perylene esters was performed. It was revealed via electrochemical measurements that one oxidation and two reductions take place. The bandgaps determined via the electrochemical approach are in good agreement with the optical bandgap obtained from the absorption spectra via a Tauc plot. In addition, absorption spectra in dependence of the electrochemical potential were the basis for extensive quantum-chemical calculations of the neutral, monoanionic, and dianionic molecules. For this purpose, calculations based on density functional theory were compared with post-Hartree–Fock methods and the CAM-B3LYP functional proved to be the most reliable choice for the calculation of absorption spectra. Furthermore, spectral features found experimentally could be reproduced with vibronic calculations and allowed to understand their origins. In particular, the two lowest energy absorption bands of the anion are not caused by absorption of two distinct electronic states, which might have been expected from vertical excitation calculations, but both states exhibit a strong vibronic progression resulting in contributions to both bands.
Photochromism allows for reversible light-induced conversion of a molecular species into a different form with significantly altered optical properties. One promising compound that excels with high fatigue resistance and shows its photochromic functionality both in solution and in molecular solid films is the diarylethene derivative CMTE. Here we present a comprehensive study of its photophysical properties with density-functional theory based methods and benchmark the results against higher-level quantum-chemical approaches and experiments. In addition to static properties such as optical absorption, perceived color, and refractive index, we also investigate reaction dynamics based on non-adiabatic ab initio molecular dynamics. This gives detailed insight into the molecules' ultrafast reaction dynamics and enables us to extract reaction time scales and quantum yields for the observed electrocyclic reaction following photoexcitation.
