Fridericia chica is an Amazonian plant used to treat stomach disorders. However, the pharmacological activity of flavonoids in the extract has yet to be investigated. Therefore, we considered that a flavonoid-rich F.
View Article and Find Full Text PDFAn excellent agreement for simulated and measured absorption and emission spectra is found for four donor-acceptor aromatic molecules (tetraphenylpyrazine, tetraphenylethene, distirylanthracene and hexaphenylsilole) whose derivatives serve as solid state photosensitizers. After comparing several hybrid TDDFT functionals, EOM-CCSD, and experiments, the best agreement was found with TD-B3LYP and double zeta basis sets (6-31G** and def2-SVP) for one molecule in gas phase. A full characterisation of twelve to twenty electronic excited states was performed in every system.
View Article and Find Full Text PDFBackground: Burnout is a pervasive psychosocial syndrome that manifests as a chronic response to interpersonal stressors encountered in the occupational setting. Neurosurgeons exhibit a high prevalence rate of burnout, ranging from 33% to 67%. The primary objective of this study is to examine the prevalence of Burnout syndrome within the neurosurgical community and identify the contributing factors.
View Article and Find Full Text PDFPhys Chem Chem Phys
February 2024
The O(P) + D → OD(Π) + D reaction presents the peculiarity of taking place on two different potential energy surfaces (PESs) of different symmetry, A' and A'', which become degenerate for collinear configurations where the saddle-point of the reaction is located. The degeneracy is broken for non-collinear approaches with the energy on the A' PES rising more abruptly with the bending angle, making the frequency of this mode higher on the A' state. Consequently, the A' PES should be less reactive than the A'' one.
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