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The highly adaptable optoelectronic and morphological properties of non-fullerene acceptors (NFAs) have made them a prominent research topic in the organic solar cell (OSC) field. This work describes the design of new molecules and investigates the potential optoelectronic aspects of remodified Y-series NFAs endowing with five new semi-circular shaped derivatives (BTPB1-BTPB5) based on the DFT-based quantum simulations. The designed molecules possess higher-lying LUMO energy levels with narrowed bandgaps and excellent coherence between the acceptor and core via inserted bridges. The molecules demonstrate a significant red shift and a wide-ranging absorption spectrum extending from 400 nm to 1500 nm, with the most extensive absorption occurring in the near-infrared (NIR) region. Effective π-π stacking and drastically lower binding energy certify facile charge dissociation and transmission rate. Thiophene-based bridge modification decreased reorganization energy by 47 % which results in facile charge transmission and high current density. Theoretically, simulated PCE is achieved as high as 31.49 % owing to the higher-lying LUMOs. The results demonstrate the value of designing systems and exploring new possibilities for developing effective Y-series NFAs-based high-performance organic solar cells., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier B.V. All rights reserved.)

Zn-Fe layered double hydroxide (LDH) was synthesized through the low-temperature-based coprecipitation method. Various concentrations of Ag (1, 3, and 5 wt %) with a fixed amount (5 wt %) of polyvinylpyrrolidone (PVP) were doped into LDH nanocomposites. This research aims to improve the bactericidal properties and catalytic activities of doping-dependent nanocomposites. Adding Ag and PVP to LDH enhanced oxygen vacancies, which increased the amount of hydroxide adsorption sites and the number of active sites. The doped LDH was employed to degrade rhodamine-B dye in the presence of a reducing agent (NaBH 4 ), and the obtained results showed maximum dye degradation in a basic medium compared to acidic and neutral. The bactericidal efficacy of doped Zn-Fe (5 wt %) showed a considerably greater inhibition zone of 3.65 mm against Gram-negative (G-ve) or Escherichia coli ( E. coli ). Furthermore, molecular docking was used to decipher the mystery behind the microbicidal action of Ag-doped PVP/Zn-Fe LDH and to propose an inhibition mechanism of β-ketoacyl-acyl carrier protein synthase II E. coli (FabH) and deoxyribonucleic acid gyrase E. coli behind in vitro results., Competing Interests: The authors declare no competing financial interest., (© 2024 The Authors. Published by American Chemical Society.)

Various concentrations of samarium-grafted-carbon nitride (Sm-g-C 3 N 4 ) doped-bismuth oxobromide (BiOBr) quantum dots (QDs) are prepared by the co-precipitation method. Elemental evaluation, morphological, optical, and functional group assessment are studied employing characterization techniques. Based on the XRD pattern analysis, it is determined that BiOBr exhibits a tetragonal crystal structure. The electronic spectroscopy revealed an absorption peak for BiOBr at 315 nm and the bandgap energy ( E g ) decreasing from 3.9 to 3.8 eV with the insertion of Sm-g-C 3 N 4 . The presence of vibrational modes related to BiOBr at 550 cm -1 is confirmed through FTIR spectra. TEM revealed that pure BiOBr possessed non-uniform QDS, and agglomeration increased with the addition of Sm-g-C 3 N 4 . The catalytic performance of Sm-g-C 3 N 4 into BiOBr (6 mL) in a neutral medium toward rhodamine B exhibited excellent results (99.66%). The bactericidal activity is evaluated against multi-drug resistance (MDR) Escherichia coli once the surface area is increased by dopant and the measured inhibition zone is assessed to be 3.65 mm. Molecular docking results supported the in vitro bactericidal potential of Sm-g-C 3 N 4 and Sm-g-C 3 N 4 doped-BiOBr as DNA gyrase E. coli inhibitors. This study shows that the novel Sm-g-C 3 N 4 doped-BiOBr is a better catalyst that increases specific semiconductor's catalytic activity (CA)., Competing Interests: The authors declare no conflict of interest., (© 2023 The Authors. Global Challenges published by Wiley‐VCH GmbH.)

Zinc sulfide (ZnS) thin films with variable structural, optical, electrical, and thermoelectric properties were obtained by changing the source-to-substrate (SSD) distance in the physical-vapor-thermal-coating (PVTC) system. The films crystallized into a zinc-blende cubic structure with (111) preferred orientation. The films had a wide 3.54 eV optical band gap. High-quality homogenous thin films were obtained at 60 mm SSD. The sheet resistance and resistivity of the films decreased from 10 11 to 10 10 Ω/Sq. and from 10 6 to 10 5 Ω-cm, when SSD was increased from 20 mm to 60 mm, respectively. The phase and band gap were also verified by first principles that were in agreement with the experimental results. Thermoelectric characteristics were studied by using the semi-classical Boltzmann transport theory. The high quality, wide band gap, and reduced electrical resistance make ZnS a suitable candidate for the window layer in solar cells.

Amylase and glucosidase enzymes are the primary harmful source in the development of the chronic condition known as diabetes mellitus. The main function of these enzymes is to break the macromolecules into simple sugar units which are directly involved in the solubility of blood, hence increasing blood glucose levels. To overcome this effect, there is a need for a potent and effective inhibitor that inhibits the conversion of macromolecules of sugar into its smaller units. In this regard, we synthesized thiazolidinone-based indole derivatives (1−20). The synthesized derivatives were evaluated for α-amylase and α-glucosidase inhibitory activity. Different substituted derivatives were found with moderate to good potentials having IC50 values ranging, for α-amylase, from 1.50 ± 0.05 to 29.60 ± 0.40 μM and, for α-glucosidase, from IC50 = 2.40 ± 0.10 to 31.50 ± 0.50 μM. Among the varied substituted compounds, the most active analogs four (1.80 ± 0.70 and 2.70 ± 0.70), five (1.50 ± 0.05 and 2.40 ± 0.10, respectively) of the series showed few folds better inhibitory activity than standard drug acarbose (IC50 = 10.20 ± 0.10 and 11.70 ± 0.10 μM, respectively). Moreover, structure−activity relationship (SAR) was established and binding interactions were analyzed for ligands and proteins (α-amylase and α-glucosidase) through a molecular docking study.

By using the chemical bath deposition approach, binary bismuth sulphides (Bi 2 S 3 ) and chromium-doped ternary bismuth sulphides (Bi 2-x Cr x S 3 ) thin films were effectively produced, and their potential for photovoltaic applications was examined. Structural elucidation revealed that Bi 2 S 3 deposited by this simple and cost-effective method retained its orthorhombic crystal lattice by doping up to 3 at.%. The morphological analysis confirmed the crack-free deposition, hence making them suitable for solar cell applications. Optical analysis showed that deposited thin films have a bandgap in the range of 1.30 to 1.17 eV, values of refractive index ( n ) from 2.9 to 1.3, and an extinction coefficient ( k ) from 1.03 to 0.3. From the Hall measurements, it followed that the dominant carriers in all doped and undoped samples are electrons, and the carrier density in doped samples is almost two orders of magnitude larger than in Bi 2 S 3 . Hence, this suggests that doping is an effective tool to improve the optoelectronic behavior of Bi 2 S 3 thin films by engineering the compositional, structural, and morphological properties.

The design of oxygen evolution reaction (OER) catalysts with higher stability and activity by economical and convenient methods is considered particularly important for the energy conversion technology. Herein, a simple hydrothermal method was adopted for the synthesis of iodine-doped nickel hydroxide nanoparticles and their OER performance was explored. The electrocatalysts were structurally characterized by powder X-ray diffraction analysis (P-XRD), Fourier transform infrared spectroscopy (FTIR), field emission scanning electron microscopy (FESEM), energy dispersive X-ray spectroscopy (EDX), and BET analysis. The electrochemical performance of the electrocatalysts was assessed by cyclic voltammetry, linear sweep voltammetry, and electrochemical impedance spectroscopy. The abundant catalytic active sites, oxygen vacancies, low charge-transfer resistance, and a high pore diameter to pore size ratio of iodine-doped Ni(OH) 2 were responsible for its excellent catalytic activity, whereby OER was initiated even at 1.52 V ( vs. RHE) and a 330 mV overpotential was needed to reach a 40 mV cm -2 current density in 1 M KOH solution. The material also exhibited a low Tafel slope (46 mV dec -1 ), which suggests faster charge-transfer kinetics as compared to its counterparts tested under the same electrochemical environment. It is worth noting that this facile and effective approach suggests a new way for the fabrication of metal hydroxides rich in oxygen vacancies, thus with the potential to boost the electrochemical performance of energy-related systems., Competing Interests: There are no conflicts to declare., (This journal is © The Royal Society of Chemistry.)

In the current study, with the objective to improve the overall performance of organic solar cells, seven new W-shaped small molecular acceptors - were developed theoretically by the end-group alteration of the reference (WR) molecule. The MPW1PW91 functional with the basis set 6-31G(d,p) was used to explore the optoelectronic properties of the WR and W1-W7 molecules and the time-dependent self-consistent filed (TD-SCF) simulation was used to investigate the solvent-state calculations. The several explored photovoltaic attributes were the absorption spectra, excitation energies, bandgap between the FMOs, oscillator strength, full width at half maximum, light-harvesting efficiency, transition density matrices, open-circuit voltage, fill factor, density of states, binding energy, interaction coefficient, etc. Overall, the results revealed a bathochromic shift in the absorption maxima ( λ max ), a reduced HOMO-LUMO gap ( E gap ), and smaller excitation energy ( E x ) of the altered molecules as compared to the WR molecule. Some of the optoelectronic aspects of a well-known fused ring based acceptor named Y6 are also compared with the studied W-shaped molecules. Additionally, the W1 molecule presented the smallest E gap , along with highest λ max and the lowest E x , amongst all, in both the evaluated media (gas and solvent). The open circuit voltage ( V OC ) of all the considered small molecular acceptors was calculated by pairing them with the PTB7-Th donor. Here, W6 and W7 displayed the best results for the V OC (1.48 eV and 1.51 eV), normalized V OC (57.25 and 58.41) and FF (0.9131 and 0.9144). Consequently, in light of the results of this research, the altered molecules could be considered for practical implementation in the manufacturing of OSCs with improved photovoltaic capabilities., Competing Interests: The Authors declare no conflict of interest., (This journal is © The Royal Society of Chemistry.)

Spent Ni-Cd batteries are now considered an important source for many valuable metals. The recovery of cadmium, cobalt, and nickel from spent Ni-Cd Batteries has been performed in this study. The optimum leaching process was achieved using 20% H 2 SO 4 , solid/liquid (S/L) 1/5 at 80 °C for 6 h. The leaching efficiency of Fe, Cd, and Co was nearly 100%, whereas the leaching efficiency of Ni was 95%. The recovery of the concerned elements was attained using successive different separation techniques. Cd(II) ions were extracted by a solvent, namely, Adogen ® 464, and precipitated as CdS with 0.5% Na 2 S solution at pH of 1.25 and room temperature. The extraction process corresponded to pseudo-2nd-order. The prepared PTU-MS silica was applied for adsorption of Co(II) ions from aqueous solution, while the desorption process was performed using 0.3 M H 2 SO 4 . Cobalt was precipitated at pH 9.0 as Co(OH) 2 using NH 4 OH. The kinetic and thermodynamic parameters were also investigated. Nickel was directly precipitated at pH 8.25 using a 10% NaOH solution at ambient temperature. FTIR, SEM, and EDX confirm the structure of the products.

To investigate the consequence of different substitution positions of various π-linkers on the photovoltaic properties of an organic solar cell molecule, we have introduced two series of six three-donor molecules, by the substitution of some effective π-linkers on the A-π-D-π-A type reference molecule IECIO-4F (taken as IOR). In series "a" the thienyl or furyl bridge is directly linked between the donor and acceptor moieties, while in series "b" the phenyl ring of the same bridge is working as the direct point of attachment. The frontier molecular orbitals, density of states, transition density matrix, molecular electrostatic potential surfaces, exciton binding energy, excitation energy, wavelength of maximum absorption, open-circuit voltage, fill factor, and some other photovoltaic attributes of the proposed molecules were analyzed through density functional theory (DFT) and its time-dependent (TD) approach; the TD-DFT method. Though both series of newly derived molecules were a step up from the reference molecule in almost all of the studied characteristics, the "a" series (IO1 a to IO3 a ) seemed to be better due to their desirable properties such as the highest maximum absorption wavelength ( λ max ), open-circuit voltage, and fill factor, along with the lowest excitation and exciton dissociation energy, etc. of its molecules. Also, the studied morphology, optical characteristics, and electronic attributes of this series of proposed molecules signified the fact that the molecules with thienyl or furyl ring working as the direct link between the acceptor and donor molecules showed enhanced charge transfer abilities, and could provide a maximum quantum yield of the solar energy supplied., Competing Interests: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (This journal is © The Royal Society of Chemistry.)

The results of studies on the wettability properties and preparation of porous anodic alumina (PAA) membranes with a 3.3 ± 0.2 μm thickness and a variety of pore sizes are presented in this article. The wettability feature results, as well as the fabrication processing characteristics and morphology, are presented. The microstructure effect of these surfaces on wettability properties is analyzed in comparison to outer PAA surfaces. The interfacial contact angle was measured for amorphous PAA membranes as-fabricated and after a modification technique (pore widening), with pore sizes ranging from 20 to 130 nm. Different surface morphologies of such alumina can be obtained by adjusting synthesis conditions, which allows the surface properties to change from hydrophilic (contact angle is approximately 13°) to hydrophobic (contact angle is 100°). This research could propose a new method for designing functional surfaces with tunable wettability. The potential applications of ordinary alumina as multifunctional films are demonstrated.

Present study was aimed to investigate trace elemental composition and possible elemental correlation with depth of some Pakistani wells. Exploratory oil wells of Toot oilfield from Potwar region of upper Indus basin were selected for this purpose. Samples of well cuttings and soil sections were collected with the assistance of Oil and Gas Development Company Limited. Elemental analyses were performed using instrumental neutron activation analysis. This study is the first of its kind to report detailed elemental profile of Toot oilfield, Attock, Punjab, Pakistan, via instrumental neutron activation analysis (INAA). Source formation of Toot oilfield is characterized by Jurassic Datta formation. Around 19-26 elements were identified by INAA. Major, minor and trace elemental concentrations varied with depths along the sampling lines. Data analysis was performed by the application of principal component analysis (PCA). PCA was useful in differentiating between surface and depth samples. Elemental volumes of different wells were established through bi-plots. In extension, naturally occurring radioactive materials and technologically enhanced naturally occurring radioactive materials were also determined for the wells of Toot oilfield. Annual dose rates and activity levels were calculated in oil well formations. Measurements of annual dose rates fall within safe limits, indicating anodyne atmosphere. Contamination indices, such as enrichment factor with respect to Al, geo accumulation index (Igeo), pollution index and integrated pollution index, were also determined. Cr and Zn were found to cross the safe limits, which may be due to the local industrial and anthropogenic activities., (© The Author(s) 2022. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.)

This research study addresses the computational simulations of optical and nonlinear optical (NLO) characteristics of silver (Ag) cluster doped graphyne (GY) complexes. By precisely following DFT and TD-DFT hypothetical computations, in-depth characterization of GY@Ag center , GY@Ag side , GY@2Ag perpendicular , GY@2Ag above , and GY@3Ag center is accomplished using CAM-B3LYP/LANL2DZ while the CAM-B3LYP/mixed basis set is used for study of 2GY@Ag center , 2GY@Ag side , 2GY@2Ag perpendicular , 2GY@2Ag above , and 2GY@3Ag center . The effects of various graphyne surface based complexes on hyperpolarizabilities, frontier molecular orbitals (FMOs), density of states (DOS), absorption maximum ( λ max ), binding energy ( E b ), dipole moment ( μ ), electron density distribution map (EDDM), transition density matrix (TDM), electrostatic potential (ESP), vertical ionization energy ( E VI ) and electrical conductivity ( σ ) have been investigated. Infrared (IR), non-covalent interaction (NCI) analysis accompanied by isosurface are performed to study the vibrational frequencies and type of interaction. Doping strategies in all complexes impressively reformed charge transfer characteristics such as narrowing band gap ( E g ) in the range of 2.58-4.73 eV and enhanced λ max lying in the range of 368-536 nm as compared to pure GY with 5.78 eV E g and 265 nm λ max for (GY@Ag center -GY@3Ag center ). In the case of (2GY@Ag center -2GY@3Ag center ), when compared to 2GY with 5.58 eV E g and 275 nm absorption, maximum doping techniques have more effectively modified λ max in the region of 400-548 nm and E g , which is in the order of 2.55-4.62 eV. GY@3Ag center and 2GY@3Ag center reflected a noteworthy increment in linear polarizability α O (436.90 au) and (586 au) and the first hyperpolarizability β O (5048.77 au) and (17 270 au) because of their lowest excitation energy (Δ E ) when studied in comparison with GY ( α O = 281.54 and β O = 0.21 au) and 2GY surface ( α O = 416 and β O = 0.06 au). Focusing on harmony between the tiny Ag clusters and graphyne surface as well as their influences on NLO properties, graphyne doping using its two-unit cells (2GY) is found to be expedient for the development of future nanoscale devices., Competing Interests: There are no declared conflicts., (This journal is © The Royal Society of Chemistry.)

The emergence of methicillin-resistant Staphylococcus aureus (MRSA) has become a threat to global health because of limited treatments. MRSA infections are difficult to treat due to increasingly developing resistance in combination with protective biofilms of Staphylococcus aureus (S. aureus). Nanotechnology-based research revealed that effective MRSA treatments could be achieved through targeted nanoparticles (NPs) that withstand biological films and drug resistance. Thus, the principal aim towards improving MRSA treatment is to advance drug delivery tools, which successfully address the delivery-related problems. These potential delivery tools would also carry drugs to the desired sites of therapeutic action to overcome the adverse effects. This review focused on different types of nano-engineered carriers system for antimicrobial agents with improved therapeutic efficacy of entrapped drugs. The structural characteristics that play an essential role in the effectiveness of delivery systems have also been addressed with a description of recent scientific advances in antimicrobial treatment, emphasizing challenges in MRSA treatments. Consequently, existing gaps in the literature are highlighted, and reported contradictions are identified, allowing for the development of roadmaps for future research., (Copyright © 2021 Elsevier B.V. All rights reserved.)