Exploring the structural, mechanical, electronic, thermodynamic and thermoelectric properties of caesium based ABX perovskite CsOsX (X: Cl, Br).

Here, we have investigated properties of caesium based halide perovskites with the help of density functional theory. We employed the generalized gradient approximation (GGA) functional to determine the structural characteristics. Conversely, for evaluating the electronic and thermoelectric properties of these materials we utilized the modified Becke and Johnson (mBJ) potential functional.

Exploring the multifaceted properties: electronic, magnetic, Curie temperature, elastic, thermal, and thermoelectric characteristics of gadolinium-filled PtSb skutterudite.

The investigation of binary and filled skutterudite structures, particularly PtSb and GdPtSb, has gained significant attention, becoming a focal point in scientific research. This comprehensive report delves into the intrinsic characteristics of these structures using Density Functional Theory (DFT). Initially, we assess the structural stability of PtSb and GdPtSb by examining their total ground state energy and cohesive energy, employing the Brich Murnaghan equation of state to determine stability in various configurations.

Determination of optimum levels of binding antibody units (BAU) of new quantitative chemiluminescent immuno-assay (CLIA) in COVID-19 vaccinated volunteer blood donors.

Background: For assessment of COVID-19 vaccine efficacy, neutralization activity of anti-SARS-CoV-2 antibody is measured. This study was undertaken to determine optimum levels of binding antibody units (BAU/ml) in new quantitative chemiluminescent assay (CLIA) that corresponded to neutralizing potential (30% inhibition) of sVNT assay.

Methods: Ninety-one blood samples were analyzed by CLIA and sVNT assays.

A comprehensive overview of selective and novel fibroblast growth factor receptor inhibitors as a potential anticancer modality.

The arrival of comprehensive genome sequencing has accelerated the understanding of genetically aberrant advanced cancers and target identification for possible cancer treatment. Fibroblast growth factor receptor (FGFR) gene alterations are frequent findings in various rare and advanced cancers refractive to mainstay chemo-therapy or surgical interventions. Several FGFR inhibitors have been developed for addressing these genetically altered FGFR-harboring malignancies, and some have performed well in clinical trials.

Tailoring the intrinsic magneto-electronic, mechanical, thermo-physical and thermoelectric response of cobalt-based Heusler alloys: an insight.

We conducted a comprehensive analysis of the fundamental properties of CoHfSi and CoHfGe half-Heusler alloys using density functional theory simulations implemented in Wien2k. To begin, structural optimization revealed that both alloys effectively adopt a cubic C structure, with Y1 as the dominant ferromagnetic phase. Electronic properties were computed using various approximation schemes, including the Generalized Gradient Approximation and the modified Becke-Johnson potential.

Understanding the computational insights of spin-polarised density functional theory into the newly half-metallic f electron-based actinide perovskites SrMO (M = Pa, Np, Cm, Bk).

Here, we investigated the structural, mechanical, electronic, magnetic, thermodynamic and thermoelectric properties of Strontium based simple perovskites SrMO (M = Pa, Np, Cm, Bk) by using density functional theory. First and foremost, the ground state stability of these perovskites was initially evaluated by optimizing their total ground state energies in distinct ferromagnetic and non-magnetic configurations. The structural stability in terms of their ground state energies defines that these alloys stabilize in ferromagnetic rather than competing non-magnetic phase.

Correction: Theoretical exploration of inherent electronic, structural, mechanical, thermoelectric, and thermophysical response of KRuZ (Z = As, Sb) filled skutterudite materials.

[This corrects the article DOI: 10.1039/D3RA05546A.].

Theoretical exploration of inherent electronic, structural, mechanical, thermoelectric, and thermophysical response of KRuZ (Z = As, Sb) filled skutterudite materials.

Using the density functional theory methodology, we have thoroughly examined KRuAs and KRuSb skutterudites, including their structural, electronic, mechanical, transport, and thermodynamic properties. First and foremost, using the Birch-Murnaghan equation of state, the structural stability has been calculated in terms of their total ground state and cohesive energies. With the use of the approximation approaches GGA and GGA + mBJ, the electrical structure and density of the states reveal their metallic nature.

Photoluminescence Emission Studies on a Lanthanum-Doped Lead Free Double Halide Perovskite, La:CsSnCl.

Recent advances in bandgap engineering have increased the possibility of vacancy ordered double halide perovskites (VO-DHPs), CsSnX where X = Cl, Br, I with designable optoelectronic features. Doping with La ions modulates the band gap from 3.8 to 2.

Tantalum half-Heusler alloys RbTaSi and RbTaGe: potential candidates for desirable thermoelectric and spintronic applications.

Heusler alloys have drawn the interest of researchers due to their possible technical significances and multifunctional use. Herein, a thorough theoretical analysis using "density functional theory (DFT)" is performed to investigate the general physical features of RbTaSi and RbTaGe alloys. The "generalised gradient approximation (GGA)" and "Tran-Blaha modified Becke-Johnson (TB-mBJ) potential" has been incorporated to model the electronic structures of RbTaSi and RbTaGe.

Potential natural products for the management of autism spectrum disorder.

Autism in a broader sense is a neurodevelopmental disorder, which frequently occurs during early childhood and can last for a lifetime. This condition is primarily defined by difficulties with social engagement, with individuals displaying repetitive and stereotyped behaviors. Numerous neuroanatomical investigations on autistic children have revealed that their brains grow atypically, resulting in atypical neurogenesis, neuronal migration, maturation, differentiation, and degeneration.

Exploring the Anticancer Potentials of Polyphenols: A Comprehensive Review of Patents in the Last Five Years.

Background: Polyphenols found abundantly in plants exhibit various anti-carcinogenic effects on tumor cells, including angiogenesis, metastasis, anti-proliferating agents, inflammation, and apoptosis. In recent years, many novel polyphenolic compounds with anticancer activity have been identified worldwide, and few of them are promising anticancer drugs to cure or inhibit cancer growth by interfering with cancer initiation, promotion, and progression.

Objectives: This mini-review aims to provide a comprehensive survey of the information about polyphenolic anticancer drugs disclosed in worldwide patents and discuss their possibility of developing as drugs used as anticancer drugs in clinical settings.

Analysing cation-modified magnetic perovskites ASnFeO (A = Ca, Ba): a DFT study.

Self-consistent DFT-based structural optimizations for understanding the cation effect on various properties of ASnFeO (A = Ca, Ba) perovskites have been figured out in this study. The two-dimensional spin-polarized band structures, along with their corresponding density of states within the mix of two calculation schemes Perdew-Burke-Ernzerhof Generalized Gradient Approximation (PBE-GGA) and Hubbard correlation correction (PBE + ), strongly appeals its half-metallic nature, which has been discussed in detail. The perfect occurrence of the half-metallic nature with high-spin subsystem corresponds to a metal-type spectrum and in contrast to the opposite-spin claims semiconducting behaviour.

Correlation of sample-to-cut-off ratio of anti-SARS-CoV-2 IgG antibody chemiluminescent assay with neutralization activity: a prospective multi-centric study in India.

Background And Objectives: There are limited published data on association of results from commercial serological anti-SARS-CoV-2 IgG antibody CLIA (chemiluminescent immunoassay) assays with neutralizing antibodies. This study was undertaken with an objective to correlate sample-to-cut-off (S/Co) ratio of CLIA antibody tests with inhibition activity, which may then serve as a valuable guide for labelling plasma as COVID convalescent plasma (CCP) for therapy and assessing vaccine efficacy.

Materials And Methods: A total of 139 donor serum samples who were previously RT-PCR positive and had recovered completely from COVID-19 at least 28 days prior to collection of samples were recruited at three sites.

Comprehensive DFT investigation of transition-metal-based new quaternary Heusler alloys CoNbMnZ (Z = Ge, Sn): compatible for spin-dependent and thermoelectric applications.

The hunt for high spin polarization and efficient thermoelectric materials has endured for decades. In this paper, we have explored the structural, mechanical stability, magneto-electronic, and thermoelectric properties of two new quaternary Heusler alloys, CoNbMnZ (Z = Ge, Sn), using first-principles simulation methods. The alloys are stable, showing a Y-type phase and ferromagnetic nature.

New ferromagnetic half-metallic perovskites for spintronic applications: BaMO (M = Mg and Ca).

Herein, first principles computer-based simulations were performed to predict the ground-state structure, mechanical stability, and magneto-electronic properties of BaMO (M = Mg and Ca) perovskites, which have not been experimentally synthesized to date. Structural optimization authenticate the stability in the cubic structure for BaMO perovskites having symmetry of the 3 space group. The tolerance factor and cohesive energy further validate the stability of BaMO in the cubic phase.

Systematic investigation of the magneto-electronic structure and optical properties of new halide double perovskites CsNaMCl (M = Mn, Co and Ni) by spin polarized calculations.

A cohesive study using density functional theory simulations is performed to reveal and understand the structural stability, optoelectronic and magnetic properties of CsNaMCl (M = Mn, Co and Ni) halide double perovskites. The exchange-correlation potential, which is the only unknown parameter in the state-of-the-art formulism is determined through the well-known generalized gradient approximation and integration of the mBJ potential to it. The structural optimization, mechanical stability criteria and tolerance factor confirmed the stability of the double perovskites in a cubic structure with 3̄ symmetry.

Development of -titanium oxide-based ultrasensitive sensor for the quantification of quercetin.

In the present work, a novel sensor developed for the quantification of quercetin (QRC) is being reported. Due to synergistic effects of and titanium oxide, voltammetric performance of the developed sensor (ALV-TiO/glassy carbon electrode) was greatly enhanced. The fabricated sensor was characterized by scanning electron microscopy, X-ray diffraction, energy dispersive X-ray, and electrochemical impedance spectroscopy.

Molecular Docking Based Analysis to Elucidate the DNA Topoisomerase IIβ as the Potential Target for the Ganoderic Acid; A Natural Therapeutic Agent in Cancer Therapy.

Introduction: Intermediate covalent complex of DNA-Topoisomerase II enzyme is the most promising target of the anticancer drugs to induce apoptosis in cancer cells. Currently, anticancer drug and chemotherapy are facing major challenges i.e.

Study of the magneto-electronic, optical, thermal and thermoelectric applications of double perovskites BaMTaO (M = Er, Tm).

The structural, electronic, optical, thermodynamic and thermoelectric properties of double perovskites BaMTaO (M = Er, Tm) have been studied. These alloys stabilize in cubic structure with paramagnetic phases and structural parameters that are in good agreement with experimental results. The elastic parameters reveal both materials as being super hard and brittle in nature.

An efficient, mild and metal free l-proline catalyzed construction of fused pyrimidines under microwave conditions in water.

One-pot condensation of 4-hydroxy coumarins, aldehydes and urea/thiourea to build C-C and C-N bonds is described. Fused pyrimidines have been synthesized under mild reaction conditions using l-proline. The protocol has been performed rapidly and efficiently in water under metal free conditions.

One-pot facile and mild construction of densely functionalized pyrimidines in water consecutive C-C and C-S bonds formation.

Fused pyrimidines composed of alternating heteroatoms and a pyrimidine moiety were synthesized efficiently using readily available starting material 4-hydroxycoumarin, aromatic aldehydes, and urea/thiourea at room temperature. Acid, metal salts, and surfactants were screened for their influence on catalytic activity in three-component reactions and sodium lauryl sulphate (SLS) was used as the best catalyst with different concentrations. Screening results of catalyst loading from our investigation showed that good to excellent yields were obtained with 10 mol%.

-Hexafluoroisopropanol phenyl functionalized graphene for QCM based detection of dimethyl methylphosphonate, a simulant of the nerve agent sarin.

The detection of DMMP (dimethyl methylphosphonate, a simulant of nerve agent sarin) was performed by using -hexafluoroisopropanol phenyl (HFIPP) functionalized graphene (GR) hydrogen bond interactions. For this, the HFIPP moiety was covalently functionalized on the surface of GR by a diazo reaction. The HFIPP-GR film-modified QCM electrodes were fabricated and their sensing characteristics towards DMMP were investigated.

Identification of Cross Reactive Antigens of C. botulinum Types A, B, E & F by Immunoproteomic Approach.

Diseases triggered by microorganisms can be controlled by vaccines, which need neutralizing antigens. Hence, it is very crucial to identify extremely efficient immunogens for immune prevention. Botulism, a fatal neuroparalytic disease, is caused by botulinum neurotoxins produced by the anaerobic, Gram-positive spore-forming bacteria, Clostridium botulinum.