Surface-enhanced Raman spectroscopy for the characterization of bacterial pellets of infected by bacteriophage.

Drug-resistant pathogenic bacteria are a major cause of infectious diseases in the world and they have become a major threat through the reduced efficacy of developed antibiotics. This issue can be addressed by using bacteriophages, which can kill lethal bacteria and prevent them from causing infections. Surface-enhanced Raman spectroscopy (SERS) is a promising technique for studying the degradation of infectious bacteria by the interaction of bacteriophages to break the vicious cycle of drug-resistant bacteria and help to develop chemotherapy-independent remedial strategies.

Exploring the mechanical, vibrational optoelectronic, and thermoelectric properties of novel half-Heusler FeTaX (X = P, As): a first-principles study.

In this study, the density functional theory (DFT) was employed to study the structural, electronic, optical, and thermoelectric characteristics of half-Heusler (HH) FeTaX (X = P or As). Optimization of the structures was achieved using Perdew-Burke-Ernzerhof (PBE) parametrized generalized gradient approximation (GGA). These HH FeTaX (X = P, As) showed indirect bandgaps of 0.

Improving the efficiency of a CIGS solar cell to above 31% with SbS as a new BSF: a numerical simulation approach by SCAPS-1D.

The remarkable performance of copper indium gallium selenide (CIGS)-based double heterojunction (DH) photovoltaic cells is presented in this work. To increase all photovoltaic performance parameters, in this investigation, a novel solar cell structure (FTO/SnS/CIGS/SbS/Ni) is explored by utilizing the SCAPS-1D simulation software. Thicknesses of the buffer, absorber and back surface field (BSF) layers, acceptor density, defect density, capacitance-voltage (-), interface defect density, rates of generation and recombination, operating temperature, current density, and quantum efficiency have been investigated for the proposed solar devices with and without BSF.

Influence of acceptors on the optical nonlinearity of 5-4-oxa-1,6,9-trithia-cyclopenta[]-as-indacene-based chromophores with a push-pull assembly: a DFT approach.

Herein, a series of compounds (TPD1-TPD6) having a D-π-A architecture was quantum chemically designed the structural modulation of TPR. Quantum chemical calculations were employed to gain a comprehensive insight into the structural and optoelectronic properties of the designed molecules at the M06/6-311G(d,p) level. Interestingly, all the designed chromophores displayed narrow energy gaps (2.

Gilman reagent toward the synthesis of natural products.

With the ever-increasing scope of organocuprates, a well-established Gilman reagent has been considered as an unprecedented synthetic tool in modern organic chemistry. The broad research profile of the Gilman reagent (RCuLi in THF or EtO) is owing to its propensity to carry out three kinds of reactions, , epoxide ring opening reactions, 1,4-conjugate addition reactions, and S2 reactions in a regioselective manner. This review examines the applications of Gilman reagent in the total synthesis of both abundant and scarce natural products of remarkable synthetic pharmaceutical profile reported since 2011.

Characterization of three different benzimidazolium ligands and their organo-selenium complexes by using density functional theory and Raman spectroscopy.

In the present study, Raman spectroscopy (RS) along with density functional theory (DFT) calculations have been performed for the successful characterization and confirmation of the formation of three different selenium-based N-heterocyclic carbene (NHC) complexes from their respective salts. For this purpose, mean RS features and DFT calculations of different ligands and their respective selenium NHC complexes are compared. The identified characteristic RS and DFT features, of each of these ligands and their selenium complexes, show that the polarizability of benzimidazolium rings increases after complex formation with selenium.

Advancing nitrate reduction to ammonia: insights into mechanism, activity control, and catalyst design over Pt nanoparticle-based ZrO.

The reduction of nitrogen oxides (NO) to NH, or N represents a crucial step in mitigating atmospheric NO and NO emissions, a significant contributor to air pollution. Among these reduction products, ammonia (NH) holds particular significance due to its utility in nitrogen-based fertilizers and its versatile applications in various industrial processes. Platinum-based catalysts have exhibited promise in enhancing the rate and selectivity of these reduction reactions.

Post COVID-19 complications and follow up biomarkers.

Millions of people were infected by the coronavirus disease (COVID-19) epidemic, which left a huge burden on the care of post COVID-19 survivors around the globe. The self-reported COVID-19 symptoms were experienced by an estimated 1.3 million people in the United Kingdom (2% of the population), and these symptoms persisted for about 4 weeks from the beginning of the infection.

Exploration of nonlinear optical enhancement in acceptor-π-donor indacenodithiophene based derivatives structural variations: a DFT approach.

Herein, a series of indacenodithiophene-based derivatives (TNPD1-TNPD6) were designed having D-π-A architecture end capped acceptor modulation of a reference molecule (TNPR) to investigate nonlinear optical (NLO) behavior. Quantum chemical calculations were accomplished to examine electronic, structural and optical properties utilizing a density functional theory (DFT) approach at M06 functional with 6-311G(d,p) basis set. For this, natural bond orbitals (NBOs), density of states (DOS), frontier molecular orbitals (FMOs), transition density matrix (TDM) and non-linear optical (NLO) analyses were performed for TNPR and TNPD1-TNPD6.

Engineering the optical properties of nickel sulphide thin films by zinc integration for photovoltaic applications.

Thin films of binary nickel sulphide (NiS) and zinc-doped ternary nickel sulphides (NiZnS, where = 0-1) were effectively produced by the chemical bath deposition method, and their potential use in photovoltaics were investigated. Dopant inclusion did not change the crystal structure of NiS, according to the structural analysis of the synthesized samples. They are appropriate for solar cell applications since the morphological study verified the crack-free deposition.

On the high-temperature phase transition of a new chlorocadmate(ii) complex incorporating symmetrical CdCl clusters: structural, optical and electrical properties.

In the present investigation, a new hybrid crystal, with the formula [(CH)P]CdCl has been synthesized by the slow evaporation method at room temperature. It was characterized by X-ray diffraction (XRD), Hirshfeld surface, differential scanning calorimetry (DSC), optical measurement and complex impedance. Single crystal X-ray diffraction structural analysis revealed that the title compound crystallizes in the triclinic system with space group 1̄ and cell parameters: = 11.

Catalytic evaluation and bacterial inactivation of graphitic carbon nitride/carbon sphere doped bismuth oxide quantum dots with evidential analysis.

Herein, BiO quantum dots (QDs) have been synthesized and doped with various concentrations of graphitic carbon nitride (g-CN) and a fixed amount of carbon spheres (CS) using a co-precipitation technique. XRD analysis confirmed the presence of monoclinic structure along the space group 2/ and 2/. Various functional groups and characteristic peaks of (Bi-O) were identified using FTIR spectra.

Efficient dye removal from industrial wastewater using sustainable activated carbon and its polyamide nanocomposite derived from agricultural and industrial wastes in column systems.

Sugar beet crown (SBC) waste was employed to produce sustainable activated carbon (AC) by a thermo-chemical activation procedure using a fixed ratio of HPO/SBC (1 : 1 w/w ratio) at 550 °C/2 h. An activated carbon/polyamide nano-composite (AC/PA) was also prepared through the polymerization of the fabricated AC (90%) with polyamide (PA, 10%) synthetic textile waste using a proper dissolving agent at a specified w/w ratio with the employed polymer (formic acid/PA = 82/18%). Both AC and its derivative AC/PA were employed in the remediation of dyes from industrial wastewater in column systems, and their efficiencies were compared at various applied experimental conditions.

[(CH)NH]PdBr, a layered hybrid halide perovskite semiconductor with improved optical and electrical properties.

Inspired by the success of three-dimensional hybrid perovskites (CHNH)PbX (X = Cl, Br, I), two-dimensional (2D) organic-inorganic hybrid metal halides have drawn immense attention due to their highly tunable physical properties. Moreover, although 3D hybrid perovskite materials have been reported, the development of new organic-inorganic hybrid semiconductors is still an area in urgent need of investigation. Here, we used the dimethylammonium cation to construct a palladium-based halide perovskite material [(CH)NH]PdBr with a 2D layered structure.

Recent developments in natural biopolymer based drug delivery systems.

Targeted delivery of drug molecules to diseased sites is a great challenge in pharmaceutical and biomedical sciences. Fabrication of drug delivery systems (DDS) to target and/or diagnose sick cells is an effective means to achieve good therapeutic results along with a minimal toxicological impact on healthy cells. Biopolymers are becoming an important class of materials owing to their biodegradability, good compatibility, non-toxicity, non-immunogenicity, and long blood circulation time and high drug loading ratio for both macros as well as micro-sized drug molecules.

Potential anticancer and antioxidant lauric acid-based hydrazone synthesis and computational study toward the electronic properties.

The modification of natural products is one of the key areas of synthetic organic chemistry for obtaining valuable chemical building blocks that have medicinal significance. In this study, lauric acid-based hydrazones, namely ()-'-(2-nitrobenzylidene)dodecanehydrazide (NBDH), ()-'-(naphthalen-1-ylmethylene)dodecanehydrazide (NMDH), and ()-'-(4-fluorobenzylidene)dodecanehydrazide (FBDH), were synthesized and characterized using spectroscopic techniques. The newly synthesized lauric acid-based hydrazones were screened for their anticancer and antioxidant potential.

Convergent synthesis, kinetics insight and allosteric computational ascriptions of thiazole-(5-aryl)oxadiazole hybrids embraced with propanamides as alkaline phosphatase inhibitors.

Considering the varied pharmacological prominence of thiazole and oxadiazole heterocyclic moieties, a unique series of bi-heterocyclic hybrids, 8a-h, was synthesized in a convergent manner. The structures of newly synthesized compounds were characterized by H-NMR, C-NMR, and IR spectral studies. The structure-activity relationship of these compounds was predicted by examining their inhibitory effects against alkaline phosphatase, whereby all these molecules exhibited superb inhibitory potentials relative to the standard used.

One-pot hydrothermal synthesis of a carbon quantum dot/CaFeO hybrid nanocomposite for carcinogenic Congo red dye degradation.

Semiconductor materials show a restricted degradation response to organic pollutants due to limited photocatalytic activity under visible light. Therefore, researchers have devoted much attention to novel and effective nanocomposite materials. For the first time, herein, a novel nano-sized semiconductor calcium ferrite modified by carbon quantum dots (CaFeO/CQDs) photocatalyst is fabricated simple hydrothermal treatment for the degradation of aromatic dye using a visible light source.

A highly explicit electrochemical biosensor for catechol detection in real samples based on copper-polypyrrole.

Catechol is a pollutant that can lead to serious health issues. Identification in aquatic environments is difficult. A highly specific, selective, and sensitive electrochemical biosensor based on a copper-polypyrrole composite and a glassy carbon electrode has been created for catechol detection.

Facile synthesis of the SnTe/SnSe binary nanocomposite a hydrothermal route for flexible solid-state supercapacitors.

Environmental degradation and energy shortage are the two biggest problems facing the world right now. Because of the limited supply of non-renewable sources, the production of environment-friendly energy and its storage has gained significant importance. Pseudocapacitors have lately caught the interest of energy specialists due to their greater energy/power density and prolonged cycle life.

Synchronized electrochemical detection of hydroquinone and catechol in real water samples using a Co@SnO-polyaniline composite.

The conductive composite Co@SnO-PANI was successfully synthesized using hydrothermal/oxidative synthesis. Using differential pulse voltammetry, a glassy carbon electrode modified with a CoSnO-PANI (polyaniline)-based electrochemical biosensor has been created for the quick detection of two phenolics, hydroquinone (Hq) and catechol (Cat). Differential pulse voltammetry (DPV) measurements revealed two well-resolved, strong peaks for GCE@Co-SnO-PANI, which corresponded to the oxidation of Hq and Cat at 275.

Acid catalyzed one-pot approach towards the synthesis of curcuminoid systems: unsymmetrical diarylidene cycloalkanones, exploration of their single crystals, optical and nonlinear optical properties.

In the present study crystalline unsymmetrical diarylidene ketone derivatives BNTP and BDBC have been prepared by two sequential acid catalyzed aldol condensation reactions in a one pot manner. The crystal structures of both compounds were confirmed by single crystal X-ray diffraction analysis which revealed the presence of H-bonding interactions of type C-H⋯O, along with weak C-H⋯π and weak π⋯π stacking interactions that are involved in the crystal stabilization of both organic compounds. Hirshfeld surface analysis is carried out for the broad investigation of the intermolecular interactions in both compounds.

Exploration of the interesting photovoltaic behavior of the fused benzothiophene dioxide moiety as a core donor with modification in acceptors for high-efficacy organic solar cells.

Non-fullerene-based chromophores with end-capped acceptor modification used in organic solar cells (OSCs) have proven to offer improved performance. Therefore, eight unique benzothiophene-based molecules (D2-D9) were designed by the end-capped acceptor manipulation of a reference molecule (R1). Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations at the B3LYP level were performed to investigate various parameters such as the optical properties, frontier molecular orbitals (FMOs), transition density matrix (TDM), binding energy, density of states (DOS), open-circuit voltage ( ), and reorganization energies of electrons ( ) and holes ( ), to better understand the optoelectronic properties of the newly designed compounds.

Removal of hexavalent chromium ions using micellar modified adsorbent: isothermal and kinetic investigations.

Hexavalent chromium is a very poisonous oxyanion and has had a negative impact on human health. This study assessed the viability of removing chromium(vi) using micellar modified adsorbents. In this study, chromium(vi) was removed from locally accessible wheat bran using separate applications of anionic sodium dodecyl sulfate (SDS) and cationic cetyltrimethylammonium bromide (CTAB) surfactants.