Comprehensive theoretical study of the effects of facet, oxygen vacancies, and surface strain on iron and cobalt impurities in different surfaces of anatase TiO.

We report the results of systematic ab initio modelling of various configurations of iron and cobalt impurities embedded in the (110), (101), and (100) surfaces of anatase TiO, with and without oxygen vacancies. The simulation results demonstrate that incorporation into interstitial voids at the surface level is significantly more favourable than other configurations for both iron and cobalt. The calculations also demonstrate the crucial effect of the facet as well as the lesser effects of other factors, such as vacancies and strain on the energetics of defect incorporation, magnetic moment, bandgap, and catalytic performance.

Theory of high-temperature superfluorescence in hybrid perovskite thin films.

The recent discovery of high-temperature superfluorescence in hybrid perovskite thin films has opened new possibilities for harnessing macroscopic quantum phenomena in nanotechnology. This study aimed to elucidate the mechanism that enables high-temperature superfluorescence in these systems. The proposed model describes a quasi-2D Wannier exciton in a thin film that interacts with phonons via the longitudinal optical phonon-exciton Fröhlich interaction.

HT_PREDICT: a machine learning-based computational open-source tool for screening HDAC6 inhibitors.

Histone deacetylase 6 (HDAC6) is a promising drug target for the treatment of human diseases such as cancer, neurodegenerative diseases (in particular, Alzheimer's disease), and multiple sclerosis. Considerable attention is paid to the development of selective non-toxic HDAC6 inhibitors. To this end, we successfully form a set of 3854 compounds and proposed adequate regression QSAR models for HDAC6 inhibitors.

The reversible piezochromic luminescence behavior of carbon dots under a cycle of loading/unloading pressure.

Carbon dots (CDs) have gained intensive interest owing to their small size, unique structure, excellent photoluminescence (PL) properties and broad applications. In particular, pressure-triggered irreversible piezochromic behavior of fluorescent CDs was previously reported and attributed to the sp-sp transition in the carbon core or aggregation-induced emission under high pressure. Here, we report the reversible piezochromic behavior of microwave-heating synthesized CDs (named M-CDs) using ethylenediamine and aspartic acid as precursors.

Atrial fibrillation: real-life experience of a rhythm control with electrical cardioversion in a community hospital.

Background: Atrial fibrillation is the most prevalent sustained cardiac arrhythmia. Electrical cardioversion, a well-established part of the rhythm control strategy, is probably underused in community settings. Here, we describe its use, safety, and effectiveness in a cohort of patients with atrial fibrillation treated in rural settings.