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Developing a robust material holding antimicrobial assets has been an efficient strategy for reducing the risk of infections related to healthcare, significantly with medical devices and touch surfaces. Molybdenum-based compounds have drawn momentous attraction because of their unique characteristics. A series of undoped and 5 % rare earth (Ce & La) doped metal (Ni, Co & Bi) molybdate nanocomposites have been prepared by facile microwave combustion method and characterized. The present study investigates the effect of dopants on crystal structure and morphology, and their impact on anti-bacterial properties is noticed. The UV–Vis. absorption spectra of all samples show a broad absorption band between 280 and 430 nm. The antibacterial properties of the prepared nanocomposites have been examined by the agar diffusion method against three Gram-positive and two Gram-negative bacteria, showing good bactericidal efficiency for all samples, except 5 % Ce–NiMoO4 (antibacterial activity exclusively against Gram-positive bacteria) and 5 % La–NiMoO4 (no antibacterial activity) nanocomposites. This work provided a novel pathway in the biomaterial field. [ABSTRACT FROM AUTHOR]

A novel hydrogen bonded single crystal of 7-azaindolinium-3,5-dinitrobenzoate (7AIDNB) has been grown, and the structure of the crystal was determined by single-crystal XRD analysis. The results show that the grown crystal belongs to a triclinic crystal system with centrosymmetric space group P-1 and the unit cell parameters: a = 6.998(9) Å, b = 8.498(12) Å, c = 13.103(17) Å, V = 710.78(17) Å3, Z = 2. The presence of expected discrete functional groups in 7AIDNB has been identified by an FT-IR spectroscopic study. The thermal stability and decomposition of the title crystal have been studied by TG-DTA analysis. The optical property of the grown crystal has been analyzed by UV-Vis-NIR spectroscopy analysis. The DFT with 6-311++G(d, p) basis set has been used to examine optimization of molecular geometry, Mulliken charge, and HOMO-LUMO. As the frequency of the grown crystal increases, the dielectric loss and dielectric constant decrease. The third-order NLO parameters of 7AIDNB have been examined by a Z-scan technique. [ABSTRACT FROM AUTHOR]

In the present work, chemical precipitation was used for preparing the SnO2-La2O3 metal oxide supercapacitor. The prepared material was characterized by XPS, FE-SEM, HR-TEM, and XRD. The enhanced conductivity and low resistance of the SnO2-La2O3 material are coupled in the presence of an optimized redox additive electrolyte, specifically 3 M KOH (KH) with 0.2 M K3[Fe(CN)6] (RE). Within a potential window of − 0.3 to 0.7 V, the suggested hybrid electrode in the three-electrode system exhibited an ultrahigh specific capacitance of 637 F g−1 at a current density of 1 A g−1. The electrode utilizing an electrolyte based on redox additives demonstrates synergistic effects and enhances capacitance performance by up to 637 F g−1. The SnO2-La2O3 electrode in KH + RE has a greater capacity for energy storage than the aqueous electrolyte of KOH. By connecting two symmetrical supercapacitors in series and activating a red light-emitting diode (which illuminated for 2 min.), the device's practicality was further confirmed. With consistent cyclic stability for up to 10,000 cycles, the dual redox additive-based electrolyte demonstrated good cyclic performance in specific capacitance. [ABSTRACT FROM AUTHOR]

Novel flake-like Ni1−xSnxO2 particles were successfully prepared by template-free hydrothermal synthesis. The prepared samples were investigated for their properties by different characterization techniques. Scanning micrographs showed that the obtained particles consisted of nanoflakes. The X-ray diffraction results of the Ni1−xSnxO2 revealed the formation of mixed-phase Ni/SnO2 having the typical tetragonal structure of SnO2, and the cubic structure of Ni in a nanocrystalline nature. The doping with Ni had a certain influence on the host's lattice structure of SnO2 at different doping concentrations. Confirmation of the functional groups and the elements in the nanomaterials was accomplished using FTIR and EDS analyses. The electrochemical performance analysis of the prepared nanomaterials were carried out with the help of the CV, GCD, and EIS techniques. The specific capacitance of the synthesized nanomaterials with different concentrations of Ni dopant in SnO2 was analyzed at different scanning rates. Interestingly, a 5% Ni-doped SnO2 nanocomposite exhibited a maximum specific capacitance of 841.85 F g−1 at 5 mV s−1 in a 6 M KOH electrolyte. Further, to boost the electrochemical performance, a redox additive electrolyte was utilized, which exhibited a maximum specific capacitance of 2130.33 at 5 mV s−1 and an excellent capacitance retention of 93.22% after 10,000 GCD cycles. These excellent electrochemical characteristics suggest that the Ni/SnO2 nanocomposite could be utilized as an electrode material for high-performance supercapacitors. [ABSTRACT FROM AUTHOR]

The crystal structure of the compound 3-nitroanilinium chloride (3NAC) has been successfully obtained using the solvent evaporation solution growth method. The structural confirmations studied by using single crystal XRD using good quality crystal and it revealed that molecular arrangements in polymorphism nature. The Hartree-Fock (HF) and density functional theory (DFT) methods have been employed to get the molecular structure and geometrical parameters of 3NAC using B3LYP level of theory and validated the results with a 6–311++G(d,p) basis set. The computed vibrational spectra compared with experimental spectra and confirmed the appreciable agreement between the spectra. The physio-chemical properties, such as chemical potential, chemical hardness, electrophilicity, and electronegativity of the title compound have been calculated using the highest energy occupied molecular orbital– lowest energy unoccupied molecular orbital (HOMO–LUMO) plots. The probable pharmaceutical activity of 3NAC has predicted by the lower band gap value achieved in frontier molecular orbital (FMO) analysis. Grown crystal has been used against some specific potentially threatening microbes for antimicrobial activity investigation. Molecular docking has been performed with suitable protein. The melting point of the title compound was calculated at 246 °C and its thermal stability was calculated using TG/DTA. [ABSTRACT FROM AUTHOR]

Aims and Objectives: Dimension of dental implant is an important parameter which has a considerable impact on the biomechanical load transfer characters and its prognosis. Excessive stress in the bone-implant interface may result in the failure of the implant. The aim of this study was to evaluate the impact of implant diameter and length on neighboring tissues around the implant. The results of the study will help in developing a scientific methodology to select appropriate implant diameter and length. Materials and Methods: In this study, tapered implants of different diameter and length were numerically analyzed using bone-implant models developed from computed tomography generated images of mandible with osseointegrated implants. The impact of various diameters on stress distribution was examined using implants with a length of 13 mm and diameters of 3.5 mm, 4.3 mm and 5.0 mm. Implants with a diameter of 4.3 mm and lengths of 10 mm, 13 mm, 16 mm was developed to examine the impact of various implant length. All materials were assumed to be linearly elastic and isotropic. Masticatory load was applied in a natural direction, oblique to the occlusal plane. The Statistical Package for the Social Sciences software package was used for statistical analysis. Results: Maximum von Mises stresses were located around the implant neck. It was demonstrated that there was statistically significant decrease in von Mises stress as the implant diameter increased. Conclusion: Within the limitations of this study there was statistically significant decrease in von Mises stress as the implant diameter increased. [ABSTRACT FROM AUTHOR]