Air stability of monolayer WSiN in dark and bright conditions.

Two-dimensional materials with chemical formula MAZ are a promising class of materials for optoelectronic applications. To exploit their potential, their stability with respect to air pollution has to be analyzed under different conditions. In a first-principle study based on density functional theory, we investigate the adsorption of three common environmental gas molecules (O, HO, and CO) on monolayer WSiN, an established representative of the MAZ family.

Strain-free MoS/ZrGeN van der Waals Heterostructure: Tunable Electronic Properties with Type-II Band Alignment.

Vertically stacked van der Waals heterostructures (vdW-HS) amplify the scope of 2D materials for emerging technological applications, such as nanodevices and solar cells. Here, we present a first-principles study on the formation energy and electronic properties of the heterobilayer (HBL) MoS/ZrGeN, which forms a strain-free vdW-HS thanks to the identical lattice parameters of its constituents. This system has an indirect band gap with type-II band alignment, with the highest occupied and lowest unoccupied states localized on MoS and ZrGeN, respectively.

Revealing Melatonin's Mysteries: Receptors, Signaling Pathways, and Therapeutics Applications.

Melatonin (5-methoxy-acetyl tryptamine) is a sleep-inducing hormone, and the pineal gland produces it in response to the circadian clock of darkness. In the body, MT1 and MT2 receptors are mostly found, having an orthosteric pocket and ligand binding determinants. Melatonin acts by binding on melatonin receptors, intracellular proteins, and orphan nuclear receptors.

Strained Monolayer MoTe as a Photon Absorber in the Telecom Range.

To achieve the atomistic control of two-dimensional materials for emerging technological applications, such as valleytronics, spintronics, and single-photon emission, it is of paramount importance to gain an in-depth understanding of their structure-property relationships. In this work, we present a systematic analysis, carried out in the framework of density-functional theory, on the influence of uniaxial strain on the electronic and optical properties of monolayer MoTe. By spanning a ±10% range of deformation along the armchair and zigzag direction of the two-dimensional sheet, we inspect how the fundamental gap, the dispersion of the bands, the frontier states, and the charge distribution are affected by strain.

Comparative evaluation of cell-mediated immune response in calves immunized with live-attenuated and killed Theileria annulata vaccines.

Tropical theileriosis is a tick-borne disease caused by the protozoan Theileria annulata and transmitted by numerous species of Ixodid ticks of the genus Hyalomma. The main clinical signs are fever, lymphadenopathy, and anemia responsible for heavy economic losses, including mortality, morbidity, vaccination failure, and treatment cost. Development of poor cell-mediated immunity (CMI) has been observed in the case of many bovine pathogens (bacteria, viruses, and parasites).

Graph data science and machine learning for the detection of COVID-19 infection from symptoms.

Background: COVID-19 is an infectious disease caused by SARS-CoV-2. The symptoms of COVID-19 vary from mild-to-moderate respiratory illnesses, and it sometimes requires urgent medication. Therefore, it is crucial to detect COVID-19 at an early stage through specific clinical tests, testing kits, and medical devices.

Phonon-driven intra-exciton Rabi oscillations in CsPbBr halide perovskites.

Coupling electromagnetic radiation with matter, e.g., by resonant light fields in external optical cavities, is highly promising for tailoring the optoelectronic properties of functional materials on the nanoscale.

Electronic and Excitonic Properties of MSi Z Monolayers.

MA Z monolayers form a new class of hexagonal non-centrosymmetric materials hosting extraordinary spin-valley physics. While only two compounds (MoSi N and WSi N ) are recently synthesized, theory predicts interesting (opto)electronic properties of a whole new family of such two-dimensional (2D) materials. Here, the chemical trends of band gaps and spin-orbit splittings of bands in selected MSi Z (M = Mo, W; Z = N, P, As, Sb) compounds are studied from first-principles.

Modern Machine-Learning Predictive Models for Diagnosing Infectious Diseases.

Controlling infectious diseases is a major health priority because they can spread and infect humans, thus evolving into epidemics or pandemics. Therefore, early detection of infectious diseases is a significant need, and many researchers have developed models to diagnose them in the early stages. This paper reviewed research articles for recent machine-learning (ML) algorithms applied to infectious disease diagnosis.

: Its Propagation in Rabbits for the Attenuation of Piroplasms in Cross-Bred Calves.

Tropical theileriosis caused by the protozoan; is a tick-borne disease (TBD) transmitted by ticks of genus ; is clinically characterized by fever, anemia, and lymphadenopathy; and is responsible for heavy economic losses in terms of high morbidity and mortality rates with reduced production. Infected red blood cells of were inoculated into rabbits intraperitoneally, and propagation of has been investigated. The current study has shown an association between induced tropical theileriosis and variation of body temperature in rabbits.

Tuning Valleys and Wave Functions of van der Waals Heterostructures by Varying the Number of Layers: A First-Principles Study.

In van der Waals heterostructures of 2D transition-metal dichalcogenides (2D TMDCs) electron and hole states are spatially localized in different layers forming long-lived interlayer excitons. Here, the influence of additional electron or hole layers on the electronic properties of a MoS /WSe heterobilayer (HBL), which is a direct bandgap material, is investigated from first principles. Additional layers modify the interlayer hybridization, mostly affecting the quasiparticle energy and real-space extend of hole states at the Γ and electron states at the Q valleys.

Novel Bi-heterocycles as Potent Inhibitors of Urease and Less Cytotoxic Agents: 3-({5-((2-Amino-1,3-thiazol-4-yl)methyl)-1,3,4-oxadiazol-2-yl}sulfanyl)--(un/substituted-phenyl)propanamides.

The synthesis of a novel series of bi-heterocyclic propanamides, , was accomplished by -substitution of 5-[(2-amino-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-thiol (). The synthesis was initiated from ethyl 2-(2-amino-1,3-thiazol-4-yl)acetate () which was converted to corresponding hydrazide, , by hydrazine hydrate in methanol. The refluxing of hydrazide, , with carbon disulfide in basic medium, resulted in 5-[(2-amino-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-thiol ().

2-{[5-(Substituted-phenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(1,3-thiazol-2-yl)acetamides: New bi-heterocycles as possible therapeutic agents.

An electrophile, N-(1,3-thiazol-2-yl)-2-bromoacetamide (3), was synthesized by the reaction of 1,3-thiazole-2-amine (1) and 2-bromoethanoyl bromide (2) in an aqueous medium. A series of carboxylic acids, 7a-j, were converted into 1,3,4-oxadiazole heterocyclic core, through a series of three steps. The final compounds, 8a-j, were synthesized by stirring 7a-j and 3 in an aprotic polar solvent.

5-Chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothia-diazol-4-amine (tizanidine).

There are two independent mol-ecules (A and B) with similar conformations in the asymmetric unit of the title compound, C(9)H(8)ClN(5)S. The benzothia-diazole ring systems of both mol-ecules are essentially planar [maximum deviation = 0.021 (2) Å in mol-ecule A and 0.