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.

Dense random packing of disks with a power-law size distribution in thermodynamic limit.

The correlation properties of a random system of densely packed disks, obeying a power-law size distribution, are analyzed in reciprocal space in the thermodynamic limit. This limit assumes that the total number of disks increases infinitely, while the mean density of the disk centers and the range of the size distribution are kept constant. We investigate the structure factor dependence on momentum transfer across various number of disks and extrapolate these findings to the thermodynamic limit.

A novel class of multivalent ionic conductors with the LaCuSiS structure type: results of stepwise ICSD screening.

The results of high-throughput screening of the inorganic crystal structure database for new promising Ca-, Mg-, Zn- and Al-ion conducting ternary and quaternary sulfides, selenides, and tellurides are presented (∼1500 compounds). A geometrical-topological approach based on the Voronoi partition was initially used and yielded 104 compounds, which were unknown as conductors with possible cation migration. All compounds were passed through the bond valence site energy analysis to determine the migration energy .

[Risk factors of adverse long-term consequences of tibial shaft fractures in children].

Objective: To analyze leg length discrepancy and overgrowth after tibial shaft fractures in children.

Material And Methods: We analyzed medical records of 103 patients younger 14 years old with tibial shaft fractures between January 2003 and November 2018. Treatment included plastering and insertion of titanium elastic nail.

Shining Light on Photobleaching: An Artifact That Causes Unnecessary Excitation Among Pathologists.

Context.—: Photobleaching artifact occurs when fluorescence intensity decreases following light exposure. Slides stained with fluorescent techniques may be stored in the dark until primary diagnostics.

HDAC6 detector: online application for evaluating compounds as potential histone deacetylase 6 inhibitors.

The HDAC6 (histone deacetylase 6) enzyme plays a key role in many biological processes, including cell division, apoptosis, and immune response. To date, HDAC6 inhibitors are being developed as effective drugs for the treatment of various diseases. In this work, adequate QSAR models of HDAC6 inhibitors are proposed.

Highly efficient lasing and thermal properties of Tm:YO and Tm:(Y,Sc)O ceramics.

We report on thermal, spectroscopic, and laser properties of transparent 5 at.% Tm-doped yttria and "mixed" yttria-scandia ceramics fabricated by vacuum sintering at 1750°C using nanoparticles produced by laser ablation. The solid-solution (TmYSc)O ceramic features a broadband emission extending up to 2.

Isolated Spin-7/2 Species of Gadolinium (III) Chelate Complexes on the Surface of 5-nm Diamond Particles.

The magnetic characteristics of a system of triply charged gadolinium ions Gd chelated with carboxyls on the surface of detonation nanodiamond (DND) particles have been studied. Gd ions demonstrate almost perfect spin (S = 7/2) paramagnetism with negligible antiferromagnetic interaction between spins (Weiss temperature about -0.35 K) for a wide range of concentrations up to ~18 ions per 5 nm particle.

Local Atomic Configurations in Intermetallic Crystals: Beyond the First Coordination Shell.

We have used a combined geometrical-topological approach to analyze 21,697 intermetallic crystal structures stored in the Inorganic Crystal Structure Database. Following a geometrical scheme of close packing of balls, we have considered the three most typical polyhedral atomic environments of the icosahedral, cuboctahedral, or twinned cuboctahedral shape as well as multi-shell (up to four shells) local atomic configurations (LACs) based on these cores in 10,657 unique crystal structure determinations. In total, half of intermetallic structures have been found to contain one of these configurations, with the icosahedral LACs being the most frequent.

Diversity of trematodes from the amphibian anomaly P hotspot: Role of planorbid snails.

Trematode infection of the second intermediate hosts can lead to changes in their fitness and, as a result, a change in the invasion rate of animal communities. It is especially pronounced during the invasion of parasite species that reduce activity due to the manipulation of hosts through the changes of their morphology and physiology. One of these cases is an anomaly P syndrome hotspot found in some populations of water frogs and toads in Europe caused by the trematode Strigea robusta metacercariae.

Spadefoot Pelobates vespertinus (Amphibia, Pelobatidae) as a transmitter of fatty acids from water to land in a forest-steppe floodplain.

The transfer of biomass and polyunsaturated fatty acids by the spadefoot P. vespertinus (previously subspecies of P. fuscus) from aquatic to terrestrial ecosystems was studied for five years in small floodplain water bodies of a forest-steppe zone.

Dense random packing with a power-law size distribution: The structure factor, mass-radius relation, and pair distribution function.

We consider a dense random packing of disks with a power-law distribution of radii and investigate their correlation properties. We study the corresponding structure factor, mass-radius relation, and pair distribution function of the disk centers. A toy model of dense segments in one dimension (1D) is solved exactly.

A comprehensive model of nitrogen-free ordered carbon quantum dots.

We propose and demonstrate a novel range of models to accurately determine the optical properties of nitrogen-free carbon quantum dots (CQDs) with ordered graphene layered structures. We confirm the results of our models against the full range of experimental results for CQDs available from an extensive review of the literature. The models can be equally applied to CQDs with varied sizes and with different oxygen contents in the basal planes of the constituent graphenic sheets.

HDAC1 PREDICTOR: a simple and transparent application for virtual screening of histone deacetylase 1 inhibitors.

Histone deacetylases play an important role in regulating gene expression by modifying histones and changing chromatin conformation. HDAC dysregulation is involved in many diseases, such as cancer, autoimmune and neurodegenerative diseases. Histone deacetylase 1 (HDAC1) inhibitors represent an important class of drugs.

Revised scattering exponents for a power-law distribution of surface and mass fractals.

We consider scattering exponents arising in small-angle scattering from power-law polydisperse surface and mass fractals. It is shown that a set of fractals, whose sizes are distributed according to a power law, can change its fractal dimension when the power-law exponent is sufficiently big. As a result, the scattering exponent corresponding to this dimension appears due to the spatial correlations between positions of different fractals.

Electrical resistivity of polycrystalline graphene: effect of grain-boundary-induced strain fields.

We have revealed the decisive role of grain-boundary-induced strain fields in electron scattering in polycrystalline graphene. To this end, we have formulated the model based on Boltzmann transport theory which properly takes into account the microscopic structure of grain boundaries (GB) as a repeated sequence of heptagon-pentagon pairs. We show that at naturally low GB charges the strain field scattering dominates and leads to physically reasonable and, what is important, experimentally observable values of the electrical resistivity.

QSAR analysis and experimental evaluation of new quinazoline-containing hydroxamic acids as histone deacetylase 6 inhibitors.

Histone deacetylase inhibitors represent the most important class of drugs for the treatment of human cancer and other diseases due to their influence on cell growth, differentiation, and apoptosis. Among the well-known eighteen histone deacetylases, histone deacetylase 6 (HDAC6), which is involved in oncogenesis, cell survival, and cancer cell metastasis, is of great importance. Using the CDK and alvaDesc molecular descriptors and the Random Forest and EXtreme Gradient Boosting methods, we propose a number of adequate QSAR classification models, which are integrated into a consensus model and are freely available on the OCHEM web platform (https://ochem.

Effects of Electron-Vibration Interaction in Polariton Luminescence: Non-Markovian Fano Resonances and Hot Luminescence.

We have developed a non-Markovian theory of the polariton luminescence taking the molecular vibrations into account. The calculations were performed in the polariton basis. We have shown that the frequency shift and the polariton spectral line broadening strongly depend on the frequency-dependent exciton contribution to the polariton.

Intelligent escalator passenger safety management.

This article addresses an approach to intelligent safety control of passengers on escalators. The aim is to improve the accuracy of detecting threatening situations on escalators in the subway to make decisions to prevent threats and eliminate the consequences. The novelty of the approach lies in the complex processing of information from three types of sources (video, audio, sensors) using machine learning methods and recurrent neural networks with controlled elements.

Assessment of parathyroid gland cellularity by digital slide analysis.

Background: Computer-aided examination of digital tissue images has attracted attention in recent years. Application in the field of parathyroid pathology has not been studied previously. It holds a potential to assist in the examination of parathyroid gland adenoma or hyperplasia.

Rational Synthesis of Solid-State Ultraviolet B Emitting Carbon Dots via Acetic Acid-Promoted Fractions of sp Bonding Strategy.

Carbon dots (CDs) have received tremendous attention for their excellent photoluminescence (PL) properties. However, it remains a great challenge to obtain CDs with ultraviolet (UV, 200-400 nm) emission in solid state, which requires strict control of the CDs structure and overcoming the aggregation-caused quenching (ACQ). Herein, a new sp compartmentalization strategy is developed to meet these requirements, by employing acetic acid to promote fractions of sp bonding during the synthesis of CDs.