Stacking-dependent and electric field-driven electronic properties and band alignment transitions in γ-GeSe/GaSSe heterostructures: a first-principles study.

In this work, we present a comprehensive investigation into the electronic properties and contact behavior of γ-GeSe/GaSSe heterostructures using first-principles calculations. Two stacking configurations, γ-GeSe/SGaSe and γ-GeSe/SeGaS, are explored, both exhibiting semiconducting behavior with type-II and type-I band alignments, respectively. Notably, our results show that the band alignment transition in these heterostructures can occur spontaneously by simply altering the stacking configuration, eliminating the need for external factors.

A combination of experimental and theoretical methods in evaluating triazole derivatives' mild steel corrosion inhibition ability in an acidic solution.

A comprehensive study was conducted, both experimentally and theoretically, to evaluate the corrosion inhibition ability of 4-amino-5-phenyl-4-1,2,4-triazole-3-thiol (AT) and 4-amino-5-(pyridine-4-yl)-4-1,2,4-triazole-3-thiol (AP) on mild steel. The findings show that AT and AP are potential mixed-type inhibitors in hydrochloric acid solution. At 293 K and a concentration of 5 × 10 M, AT and AP have efficiencies of 93.

Synthesis and computational evaluation of the antioxidant activity of pyrrolo[2,3-]quinoxaline derivatives.

Pyrrolo[2,3-]quinoxaline derivatives are known to possess antioxidant, anticancer, and antibacterial properties. Here we report the successful synthesis of five derivatives of 3-hydroxy-3-pyrroline-2-one through substitution. The 2,2-diphenyl-1-picrylhydrazyl (DPPH) assay was employed to evaluate the antioxidant activity of the compounds.

Structural, optical, magnetic properties and energy-band structure of MFeO (M = Co, Fe, Mn) nanoferrites prepared by co-precipitation technique.

MFeO (M = Co, Fe, Mn) nanoparticles were successfully formed through the chemical co-precipitation technique. X-ray diffraction, scanning electron microscopy, and energy-dispersive X-ray analysis were used to investigate samples' structural properties. The investigated structural properties included phases formed, crystallite size, cation distribution, hopping length, bond length, bond angle, edge length, and shared and unshared octahedral edge length.

Computational assessment of the radical scavenging activity of cleomiscosin.

Coumarinolignans such as cleomiscosin A (CMA), cleomiscosin B (CMB), and cleomiscosin C (CMC) are secondary metabolites that were isolated from diverse plant species. Cleomiscosins (CMs) have numerous interesting biological activities, including noteworthy cytotoxicity of cancer cell lines along with hepatoprotective and assumed antioxidant activities. In this present study, the antioxidant properties of three cleomiscosins were investigated with a focus on the structure-activity relationship using thermodynamic and kinetic calculations with the M06-2X/6-311++G(d,p) method.

First-principles investigations of the controllable electronic properties and contact types of type II MoTe/MoS van der Waals heterostructures.

Two-dimensional (2D) van der Waals (vdW) heterostructures are considered as promising candidates for realizing multifunctional applications, including photodetectors, field effect transistors and solar cells. In this work, we performed first-principles calculations to design a 2D vdW MoTe/MoS heterostructure and investigate its electronic properties, contact types and the impact of an electric field and in-plane biaxial strain. We find that the MoTe/MoS heterostructure is predicted to be structurally, thermally and mechanically stable.

Urchin-like CoP/CuP heterostructured nanorods supported on a 3D porous copper foam for high-performance non-enzymatic electrochemical dopamine sensors.

In this study, we developed a high-performance non-enzymatic electrochemical sensor based on urchin-like CoP/CuP heterostructured nanorods supported on a three-dimensional porous copper foam, namely, CoP/CuP NRs/CF, for the detection of dopamine. Benefiting from the promising intrinsic catalytic activities of CoP and CuP, urchin-like microsphere structures, and a large electrochemically active surface area for exposing numerous accessible catalytic active sites, the proposed CoP/CuP NRs/CF shows extraordinary electrochemical response towards the electrocatalytic oxidation of dopamine. As a result, the CoP/CuP NRs/CF sensing electrode has a broad detection window (from 0.

Molybdenum oxide/nickel molybdenum oxide heterostructures hybridized active platinum co-catalyst toward superb-efficiency water splitting catalysis.

A new catalyst has been developed that utilizes molybdenum oxide (MoO)/nickel molybdenum oxide (NiMoO) heterostructured nanorods coupled with Pt ultrafine nanoparticles for the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) toward industrial-grade water splitting. This catalyst has been synthesized using a versatile approach and has shown to perform better than noble-metals catalysts, such as Pt/C and RuO, at industrial-grade current level (≥1000 mA·cm). When used simultaneously as a cathode and anode, the proposed material yields 10 mA·cm at a remarkably small cell voltage of 1.

Assessment of the accumulation level and ecological risk of heavy metals in surface sediments of Bong Mieu River, Quang Nam Province, Vietnam.

This study assessed the accumulation levels and ecological risks associated with seven heavy metals (As, Pb, Cd, Hg, Cu, Cr, Zn) in the surface sediments of the Bong Mieu River in Quang Nam Province, Vietnam. The sampling encompassed 10 locations (S1-S10), considering areas both impacted and less impacted by gold mining activities. The findings revealed elevated levels of heavy metal pollution and associated ecological risks attributable to gold mining.

Effect of cinnamon essential oil/γ-cyclodextrin inclusion complex on papaya quality and shelf-life.

Background: Papaya, a highly nutritious and economically significant fruit, is susceptible to infections caused by phytopathogenic fungi. Cinnamon essential oil, derived from Cinnamomum cassia (CC), shows promise in preserving papaya due to its antifungal properties. However, CC is volatile, sensitive to environmental factors, and carries a strong aroma.

P-incorporated CuO/CuS heteronanorods as efficient electrocatalysts for the glucose oxidation reaction toward highly sensitive and selective glucose sensing.

Currently, tremendous efforts have been made to explore efficient glucose oxidation electrocatalysts for enzymeless glucose sensors to meet the urgent demands for accurate and fast detection of glucose in the fields of health care and environmental monitoring. In this work, an advanced nanostructured material based on the well-aligned CuO/CuS heteronanorods incorporated with P atoms is successfully synthesized on a copper substrate. The as-synthesized material shows high catalytic behavior accompanied by outstanding electrical conductivity.

Crystal lattice and electronic and transport properties of Janus ZrSiSZ (Z = N, P, As) monolayers by first-principles investigations.

From the extending requirements for using innovative materials in advanced technologies, it is necessary to explore new materials for relevant applications. In this work, we design new two-dimensional (2D) Janus ZrSiSZ (Z = N, P, As) monolayers and investigate their crystal lattice and dynamic stability by using density functional theory investigations. The two stable structures of ZrSiSP and ZrSiSAs are then systematically examined for thermal, energetic, and mechanical stability, and electronic and transport properties.

A Comprehensive Study of the Radical Scavenging Activity of Rosmarinic Acid.

Rosmarinic acid () is reported in separate studies to be either an inducer or reliever of oxidative stress, and this contradiction has not been resolved. In this study, we present a comprehensive examination of the radical scavenging activity of using density functional theory calculations in comparison with experimental data. In model physiological media, exhibited strong HO radical scavenging activity with overall rate constant values of 2.

Antiradical Activity of Lignans from : Theoretical Insights into the Mechanism, Kinetics, and Solvent Effects.

Sumatranus lignans () isolated from have demonstrated bioactivities, e.g., they were shown to exhibit immunosuppressive properties in previous research.

Novel two-dimensional Janus β-GeXY (X/Y = S, Se, Te) structures: first-principles examinations.

Two-dimensional (2D) structures can stably exist in different allotropes. In this manuscript, we propose a new series of Janus structures based on the β-phase of germanium monochalcogenides, namely, β-GeXY (X/Y = S, Se, and Te) monolayers. Our calculations indicate that Janus β-GeXY monolayers have a stable crystal structure and possess anisotropic mechanical properties.

"DNA signaturing" database construction for Tetradesmus species identification and phylogenetic relationships of Scenedesmus-like green microalgae (Scenedesmaceae, Chlorophyta).

Species identification of Scenedesmus-like microalgae, comprising Desmodesmus, Tetradesmus, and Scenedesmus, has been challenging due to their high morphological and genetic similarity. After developing a DNA signaturing tool for Desmodesmus identification, we built a DNA signaturing database for Tetradesmus. The DNA signaturing tool contained species-specific nucleotide sequences of Tetradesmus species or strain groups with high similarity in ITS2 sequences.

First-principles examination of two-dimensional Janus quintuple-layer atomic structures XCrSiN (X = S, Se, and Te).

In this work, we propose novel two-dimensional Janus XCrSiN (X = S, Se, and Te) single-layers and comprehensively investigate their crystal structure, electronic properties, and carrier mobility by using a first-principles method. These configurations are the combination of the CrSiN material and a transition metal dichalcogenide. The X-Cr-SiN single-layers are constructed by replacing the N-Si-N atomic layer on one side with chalcogen atoms (S, Se, or Te).

The relationship between transmission misinformation, COVID-19 stress and satisfaction with life among adults.

The perplexing evolution of the COVID-19 pandemic has had a significant effect on the spiritual lives of Vietnamese people in general, and particularly adults. The objective of this study was to ascertain the link between adult satisfaction with life and COVID-19 stress in Vietnam and investigate if COVID-19 transmission disinformation modifies the effect of COVID-19 stress on adult satisfaction with life. A total of 435 Vietnamese adults were enrolled online to finish answering, including the Satisfaction with Life Scale (SL), the COVID-19 Stress Scale (CS), and the COVID-19 Transmission Misinformation Scale (CTMS), consisting of 350 females and 85 males.

Feruloylmonotropeins: promising natural antioxidants in .

is a widely used medicinal herb in Vietnam, China, India, and Japan for the treatment of a variety of conditions, including toothache, chest pains, piles, and spleen inflammation. There is broad interest in identifying the composition of its extracts and confirming their numerous biological activities, including anti-nociceptive, antiviral, and anticancer properties. Two iridoid glucosides obtained from the MeOH extract of , 6'-O--feruloylmonotropein (6-FMT) and 10'-O--feruloylmonotropein (10-FMT), are potential antioxidants based on their structure.

Insights into antiradical mechanism and pro-oxidant enzyme inhibitor activity of walterolactone A/B 6--gallate-β-d-pyranoglucoside originating from Champ. using study.

The ability of a new compound, Wal, (walterolactone A/B 6--gallate-β-d-pyranoglucoside) originating from Champ. as a hydroperoxyl radical scavenger and pro-oxidant enzyme inhibitor was studied . Different mechanisms, reaction locations, and chemical species of Wal in aqueous solution were taken into consideration.

Electric field tunability of the electronic properties and contact types in the MoS/SiH heterostructure.

The generation of layered heterostructures with type-II band alignment is considered to be an effective tool for the design and fabrication of a highly efficient photocatalyst. In this work, we design a novel type-II MoS/SiH HTS and investigate its atomic structure, electronic properties and contact types. In the ground state, the MoS/SiH HTS is proved to be structurally and mechanically stable.

Synthesis and evaluation of the antioxidant activity of 3-pyrroline-2-ones: experimental and theoretical insights.

The heterocyclic γ-lactam ring 2-pyrrolidinone has four carbon atoms and one nitrogen atom. Among the group of derivatives of 2-pyrrolidinones, 1,5-dihydro-2-pyrrol-2-ones, also known as 3-pyrroline-2-ones, play a significant structural role in a variety of bioactive natural compounds. In this study, three-component reactions were used to successfully synthesize six polysubstituted 3-hydroxy-3-pyrroline-2-one derivatives.

Calculating bond dissociation energies of X-H (X=C, N, O, S) bonds of aromatic systems via density functional theory: a detailed comparison of methods.

In this study, the performance of 17 different density functional theory functionals was compared for the calculation of the bond dissociation energy (BDE) values of X-H (X=C, N, O, S) bonds of aromatic compounds. The effect of the size of the basis set (expansions of 6-31(G)) was also assessed for the initial geometry and zero-point energy calculations, followed by the single-point BDE calculations with different model chemistries with the 6-311 + (3df,2p) basis set. It was found that the size of the basis set for geometry optimization has a much smaller effect on the accuracy of BDE than the choice of functional for the following single-point calculations.

Magneto-optical absorption properties of topological insulator thin films.

We theoretically study the magneto-optical absorption coefficients (MOACs) and the refractive index changes (RICs) due to both intra- and inter-band transitions in topological insulator (TI) thin films. The interplay between Zeeman energy and hybridization contribution leads to a transition between the normal insulator phase and the TI phase. The difference in the optical response in these two phases as well as at the phase transition point has been analyzed.

Theoretical prediction of Janus PdXO (X = S, Se, Te) monolayers: structural, electronic, and transport properties.

Due to the broken vertical symmetry, the Janus material possesses many extraordinary physico-chemical and mechanical properties that cannot be found in original symmetric materials. In this paper, we study in detail the structural, electronic, and transport properties of 1T Janus PdXO monolayers (X = S, Se, Te) by means of density functional theory. PdXO monolayers are observed to be stable based on the analysis of the vibrational characteristics and molecular dynamics simulations.