Suppression of intrinsic thermal conductivity in Sr Gd TiO ceramics phonon-point defect scattering for enhanced thermoelectric application.

A substantial reduction in the thermal conductivity for strontium titanate (ABO) perovskite structure was realized for the A-site substitution of gadolinium (rare earth element) in SrTiO ceramics. The effect of Gd substitution on the structure, composition, and thermoelectric properties of SrTiO was investigated. The substitution of Gd in the SrTiO matrix resulted in the minimalization of thermal conductivity.

Understanding the role of 5d electrons in ferromagnetism and spin-based transport properties of KW(Cl/Br) for spintronics and thermoelectric applications.

In this article, we have systematically investigated the structural, electronic, magnetic, and spin-based thermoelectric properties of KW(Cl/Br) by first-principles calculation. The obtained negative formation energy confirmed the thermodynamic stability of KW(Cl/Br), while the tolerance factor calculation showed their cubic phase stability. In addition, we have estimated the elastic constants which confirmed the mechanical stability of KW(Cl/Br).

Decorating MnO nanosheets on MOF-derived CoO as a battery-type electrode for hybrid supercapacitors.

Metal-organic framework-derived materials are now considered potential next-generation electrode materials for supercapacitors. In this present investigation, CoO@MnO nanosheets are synthesized using ZIF-67, which is used as a sacrificial template through a facile hydrothermal method. The unique vertically grown nanosheets provide an effective pathway for rapidly transporting electrons and ions.

Influence of yttrium doping on the nonlinear optical limiting properties of cadmium molybdate nanostructures.

The emerging demand for the production of nonlinear optical materials with high optical limiting performance has an apparent impact in the field of nonlinear optics owing to their wide application in photonic devices. In this regard, transition metal molybdates have received attention owing to their remarkable optical and luminescence characteristics, leading to their extensive use in next generation optoelectronics devices. Herein, we report the nonlinear optical response of yttrium (Y) doped cadmium molybdate (CdMoO) nanostructures synthesized a co-precipitation technique.

Recent trends in the applications of thermally expanded graphite for energy storage and sensors - a review.

Carbon nanomaterials such as carbon dots (0D), carbon nanotubes (1D), graphene (2D), and graphite (3D) have been exploited as electrode materials for various applications because of their high active surface area, thermal conductivity, high chemical stability and easy availability. In addition, due to the strong affinity between carbon nanomaterials and various catalysts, they can easily form metal carbides (examples: ionic, covalent, interstitial and intermediate transition metal carbides) and also help in the stable dispersion of catalysts on the surface of carbon nanomaterials. Thermally expanded graphite (TEG) is a vermicular-structured carbon material that can be prepared by heating expandable graphite up to 1150 °C using a muffle or tubular furnace.

Recent development of organic-inorganic hybrid photocatalysts for biomass conversion into hydrogen production.

Over the last few years, photocatalysis using solar radiation has been explored extensively to investigate the possibilities of producing fuels. The production and systematic usage of solar fuels can reduce the use of fossil-based fuels, which are currently the primary source for the energy. It is time for us to exploit renewable sources for our energy needs to progress towards a low-carbon society.

Halogen-free layered double hydroxide-cyclotriphosphazene carboxylate flame retardants: effects of cyclotriphosphazene di, tetra and hexacarboxylate intercalation on layered double hydroxides against the combustible epoxy resin coated on wood substrates.

The development of halogen-free flame retardants as environmentally friendly and renewable materials for heat and fire-resistant applications in the field of electronics is important to ensure safety measures. In this regard, we have proposed a simple and halogen-free strategy for the synthesis of flame retardant LDH-PN materials to decrease the fire hazards of epoxy resin (EP), a co-precipitation reaction between Mg(NO) and Al(NO) and the subsequent incorporation of different cyclotriphosphazene (PN) carboxylate anions. The cyclotriphosphazene-based di, tetra and hexacarboxylate-intercalated layered double hydroxides are designated as LDH-PN-DC, LDH-PN-TC and LDH-PN-HC, respectively.

Layered Si-Ti oxide thin films with tailored electrical and optical properties by catalytic tandem MLD-ALD.

Oxides with well-controlled optical and electrical properties are key for numerous advances in nanotechnology, including energy, catalysis, sensors, and device applications. In this study we introduce layer-by-layer deposition of silicon-titanium layered oxide (Si-Ti LO) thin films using combined MLD-ALD methodology (M/ALD). The Si-Ti LO film deposition is achieved by acid-base catalysis establishing an overall catalytic tandem M/ALD super cycle (CT-M/ALD).

Eco-friendly estimation of isosorbide dinitrate and hydralazine hydrochloride using Green Analytical Quality by Design-based UPLC Method.

Isosorbide dinitrate (ISD) and hydralazine hydrochloride (HDZ) are critical drugs for the treatment of heart failure. Currently, no available analytical method for the determination of ISD and HDZ exists as per the literature that combines UPLC and Green Analytical Quality by Design, which is critical for designing a method that is sustainable for long-term use. This study proposes an eco-friendly determination of isosorbide dinitrate (ISD) and hydralazine hydrochloride (HDZ) using a Green Analytical Quality by Design-based UPLC Method.

Target identification of anticancer natural products using a chemical proteomics approach.

In recent years, there has been a strong demand worldwide for the identification and development of potential anticancer drugs based on natural products. Natural products have been explored for their diverse biological and therapeutic applications from ancient time. In order to enhance the efficacy and selectivity and to minimize the undesired side effects of anti cancer natural products (ANPs), it is essential to understand their target proteins and their mechanistic pathway.

Cyan color-emitting nitrogen-functionalized carbon nanodots (NFCNDs) from and their catalytic reduction of organic dyes and fluorescent ink applications.

The present study reports the synthesis of nitrogen-functionalized carbon nanodots (NFCNDs) by a low-cost hydrothermal method using the leaf extract of as a novel carbon precursor. The synthesized NFCNDs were characterized by diverse spectroscopic techniques. The optical properties of N-CNDs were analyzed by UV-visible and fluorescence spectroscopic studies.

Sunlight-assisted degradation of textile pollutants and phytotoxicity evaluation using mesoporous ZnO/g-CN catalyst.

Accessibility of adequate safe and fresh water for human consumption is one of the most significant issues throughout the world and extensive research is being undertaken to resolve it. Nanotechnology is now an outstanding medium for water treatment and remediation from microorganisms and organic dyes, as compared to conventional treatment methods. For this task graphitic carbon nitride (g-CN) is a potential nanomaterial for environmental remediation, but its photogenerated charge carrier recombination rate restricts its use in practical applications.

Sodium ion intercalation and multi redox behavior of a Keggin type polyoxometalate during [PMoVO] to [PMoVO] as a cathode material for Na-ion rechargeable batteries.

Recently, the development of cathode materials for Na-ion batteries has gained much attention due to the abundance, low cost, and easy availability of resources. Apart from the usual metal oxides, multi-electron redox materials grabbed attention due to their high energy density and practical capacity with long cycle life. Polyoxometalates (POMs) are inorganic clusters of higher valent metals, and act as electron sponges with multi-electron redox properties.

Influence of Ag nanoparticles anchored on protonated g-CN-BiMoO nanocomposites for effective antibiotic and organic pollutant degradation.

The development of noble metal-anchored semiconductors for photocatalytic processes is now garnering interest for potential application to toxic pollutants as well as antibiotic degradation. Herein, we report novel Ag@p-g-CN-BiMoO nanocomposites synthesized by facile hydrothermal and calcination methods with a size of about 50 nm, exhibiting superior photocatalytic activity for charge separation. The resulting nanocomposites were evaluated by various physiochemical techniques such as X-ray diffraction, X-ray photoelectron spectroscopy, Fourier-transform infrared spectroscopy, scanning electron microscopy, and high-resolution transmission electron microscopy.

Socio-economic demands and challenges for non-invasive disease diagnosis through a portable breathalyzer by the incorporation of 2D nanosheets and SMO nanocomposites.

Breath analysis for non-invasive clinical diagnostics and treatment progression has penetrated the research community owing to the technological developments in novel sensing nanomaterials. The trace level selective detection of volatile organic compounds (VOCs) in breath facilitates the study of physiological disorder and real-time health monitoring. This review focuses on advancements in chemiresistive gas sensor technology for biomarker detection associated with different diseases.

Oxide-based catalysis: tailoring surface structures organic ligands and related interfacial charge carrier for environmental remediation.

Hierarchical nanostructures and the effects of ligands on their structure formation were investigated. Morphological analysis showed the change in the morphology from nanospindles to hollow hexagonal nanodisks with the change in ligands. Structural analysis exhibited the formation of both hexagonal ZnO and monoclinic CuO structures in the composition.

Interface enriched highly interlaced layered MoS/NiS nanocomposites for the photocatalytic degradation of rhodamine B dye.

In the past few decades, air and water pollution by organic dyes has become a serious concern due to their high toxicity. Removal of these organic dyes from polluted water bodies is a serious environmental concern and the development of new advanced photocatalytic materials for decomposing organic dyes can be a good solution. In this work, layered molybdenum disulfide/nickel disulfide (MoS/NiS) nanocomposites with various NiS content was synthesized by a one-step hydrothermal method using citric acid as a reducing agent.

Antiviral activities of natural compounds and ionic liquids to inhibit the Mpro of SARS-CoV-2: a computational approach.

The recalcitrant spread of the COVID-19 pandemic produced by the novel coronavirus SARS-CoV-2 is one of the most destructive occurrences in history. Despite the availability of several effective vaccinations and their widespread use, this line of immunization often faces questions about its long-term efficacy. Since coronaviruses rapidly change, and multiple SARS-CoV-2 variants have emerged around the world.

Assessment of greenness for the determination of voriconazole in reported analytical methods.

Analytical research with adverse environmental impact has caused a severe rise in concern about the ecological consequences of its strategies, most notably the use and emission of harmful solvents/reagents into the atmosphere. Nowadays, industries are searching for the best reproducible methods. Voriconazole is a second-generation azole derivative used effectively in the treatment of and species infections and oropharyngeal candidiasis in AIDS patients.

Effect of axial molecules and linker length on CO adsorption and selectivity of CAU-8: a combined DFT and GCMC simulation study.

Density Functional Theory (DFT) and Grand Canonical Monte Carlo (GCMC) calculations are performed to study the structures and carbon dioxide (CO) adsorption properties of the newly designed metal-organic framework based on the CAU-8 (CAU stands for Christian-Albrechts Universität) prototype. In the new MOFs, the 4,4'-benzophenonedicarboxylic acid (HBPDC) linker of CAU-8 is substituted by 4,4'-oxalylbis(azanediyl)dibenzoic acid (HODA) and 4,4'-teraphthaloylbis(azanediyl)dibenzoic acid (HTDA) containing amide groups (-CO-NH- motif). Furthermore, MgO octahedral chains where dimethyl sulfoxide (DMSO) decorating the axial position bridged two Mg ions are considered.

A Turn-ON fluorometric biosensor based on ssDNA immobilized with a metal phenolic nanomaterial for the sequential detection of Pb(ii) and epirubicin cancer drug.

In this paper, we propose a fluorescent biosensor for the sequential detection of Pb ions and the cancer drug epirubicin (Epn) using the interactions between label-free guanine-rich ssDNA (LFGr-ssDNA), acridine orange (AO), and a metal-phenolic nanomaterial (, nano-monoclinic copper-tannic acid (NMc-CuTA)). An exploration of the sensing mechanism shows that LFGr-ssDNA and AO strongly adsorb on NMc-CuTA through π-π stacking and electrostatic interactions, and this results in the fluorescence quenching of AO. In order to sense the target Pb, initially, LFGr-ssDNA specifically binds with Pb ions to form a G4 complex (G-Pb-G base pair), which was released from the surface of NMc-CuTA with strong AO fluorescence enhancement (Turn-ON).

Bending versus Twisting Acenes - A Computational Study.

Polycyclic aromatic hydrocarbons (PAHs) are widely used in organic electronic devices. The electronic, magnetic, and optical properties of PAHs can be tuned by structural modifications to the aromatic backbone to introduce an inherent distortion from planarity, such as bending or twisting. However, it remains difficult to isolate and control the effects of such distortions.

Public healthcare system capacity during COVID-19: A computational case study of SARS-CoV-2.

Aim: Coronavirus Disease (COVID-19) is spreading typically to the human population all over the world and the report suggests that scientists have been trying to map the pattern of the early transmission of Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) since it has been reported as an epidemic. Our main aim is to show if the rise-in-cases proceeds in a gradual and staggered manner instead of soaring quickly then we can suppress the burden of the health system. In this new case study, we are attempting to show how to control the outbreak of the infectious disease COVID-19 via mathematical modeling.

A thermally insulating vermiculite nanosheet-epoxy nanocomposite paint as a fire-resistant wood coating.

Conventional fire-retardant composite coatings are typically made of organic-based materials that reduce flame spread rates. However, the associated chemical reactions and starting precursors produce toxic and hazardous gases, affecting the environment and contributing to climate change. Wood is one of the most common materials used in construction and households, and thin-film fire-retardant coatings are needed to protect it from fire.

Impact of geology and anthropogenic activities over the water quality with emphasis on fluoride in water scarce Lalitpur district of Bundelkhand region, India.

The Bundelkhand region of India is suffering from acute water scarcity, raising concern over the potability in the region. Therefore, to develop a baseline data set of groundwater quality, sampling was carried out from the 110 existing shallow hand pumps and tube wells covering the Lalitpur district. Groundwater samples were investigated for hydro-geochemical and isotopic signatures (δO and δH) to understand the driving factors leading to water quality and its contamination in the region.