Rare-earth metal oxides (REMOs) exhibit distinctive properties, among which cerium oxide (CeO2 ) displays numerous industrial, technological, and medical applications. However, the inclusion of hafnium (Hf) at the cerium (Ce) site to form the (Ce1-xHfxO2) lattice system at a concentration of x = 0.25 would have an impact on enhancing the physical properties of the simulated configuration. Density functional theory (DFT) was used to perform the calculations, supported by the Hubbard correction factor (U). The generalized gradient approximation (GGA-PBE) was employed to analyze the electronic, structural, optical, and mechanical properties at hydrostatic pressures (P = 0, 25, 50, 75, and 100 GPa). The ground state geometry of the pristine fluorite CeO(2 )corresponds to 5.438 & Aring;, signifying an excellent agreement with the available published literature. The calculated lattice parameter of Ce(0.75)Hf(0.25)O(2)is diminished to 5.327 & Aring; as compared with CeO2 . Furthermore, CeO(2 )exhibits a semiconductor character with a direct band gap of 3.134 eV, while the band gap of the Ce(0.75)Hf(0.25)O(2)system was reported to be 3.073 eV, demonstrating slight degradation. However, under pressure, the results demonstrate a gradual increment in the band gap energy of Ce0.75Hf0.25O2 until reaching 3.861 eV at 100 GPa. Furthermore, the thermodynamic feasibility was investigated via the chemical potential approach. The pressure-dependent optical properties were extensively discussed of Ce0.75Hf0.25O2, demonstrating enhanced optical properties in the ultraviolet (UV) region, motivating its suitable utility for optoelectronic memristors and other photonic applications.
In this study, spinel ferrite nanoparticles-CoFe2O4, NiFe2O4, CuFe2O4 and ZnFe2O4 - were synthesized via the solution combustion method and evaluated for the photocatalytic degradation of Allura Red, a persistent azo dye commonly found in industrial wastewater. The rapid combustion process yielded porous, nanostructured ferrites with high surface area, as confirmed by SEM analysis. Structural and elemental integrity was verified using XRD and EDS techniques. Among the synthesized catalysts, variations in morphology and surface characteristics significantly influenced their degradation efficiency of Allura Red dye under visible light irradiation. The CuFe2O4 has been the 91.3% which is least and the ZnFe2O4 shows the highest 97.5% degradation. The results highlight the potential of transition metal ferrites as cost-effective and efficient photocatalysts for environmental remediation. Further synthesized ferrites were showing best results in sensing dopamine, hence this results shows multiple application of the ferrites
This study aims to explore five flavonoids derived from Algerian propolis, namely phytolarigenin (L1), pilosin (L2), ladanein (L3), chrysin (L4), and apigenin (L5), using computational tools to assess their antioxidant capacity and ability to inhibit human angiotensinconverting enzyme-2 (ACE2), a key target involved in SARS-CoV-2 entry. DFT calculations were performed to optimize molecular structures, analyze electronic descriptors, and evaluate antioxidant activity via HAT, SETPT, and SPLET mechanisms. Among the tested compounds, pilosin (L2) exhibited the highest antiradical potency, mainly attributed to its 8-OH group. Molecular docking revealed that all compounds had favorable interactions with the ACE2 active site, with binding scores ranging from-6.31 to-9.67 kcal mol-1. Notably, pilosin (L2) demonstrated the most stable binding affinity (-9.67 kcal mol-1), mainly due to a stable hydrogen bond involving its 8-OH group and Glu375 residue. Molecular dynamics simulations confirmed the structural stability of the L2/ACE2 complex over 100 ns. Additionally, pharmacokinetic predictions revealed good oral bioavailability and low toxicity for all molecules except L1, which showed a positive AMES test. These results strongly highlight pilosin (L2) as the leading dual-function candidate with potent antioxidant and antiviral properties, suitable for further drug development efforts.
Targeted drug delivery remains a central challenge in modern therapeutics, aiming to maximize efficacy while minimizing side effects. Nanomaterials, especially graphene and its derivatives, are promising candidates for drug delivery systems. Herein, density functional theory (DFT) calculations at the omega B97XD/6-31G(d,p) level were employed to investigate the adsorption of Carmustine (Cm), an anticancer agent, on graphene, BC3, and NC3 nanoflakes. Structural optimization and adsorption energy (E-ads) analyses reveal that NC3 exhibits stronger adsorption toward Cm compared with BC3 and graphene, suggesting superior carrier potential. The spontaneity of adsorption is confirmed by negative Gibbs free energy (Delta G) values in both gas and aqueous phases. Electronic structure analyses indicate the stability order Cm&BC3 < Cm&NC3 < Cm&G, highlighting BC3 and NC3 as suitable for sensitive drug-tracking sensors. Further insights from electron localization function (ELF), atoms in molecules (AIM), and reduced density gradient (RDG) analyses confirm predominantly non-covalent, electrostatic interactions. Ultraviolet-visible (UV-Vis) spectra exhibit notable shifts, supporting the feasibility of monitoring Cm within biological systems. These findings identify NC3 and BC3 nanoflakes as promising candidates for advanced drug delivery and tracking applications.
Proton affinities (PAs) of selected amines were calculated using ten density functionals combined with four Pople-style basis sets and the Def2-TZVP basis set. Increasing valence splitting from 6-31G(d) to 6-311G(d) resulted in a modest reduction in mean unsigned error (MUE), while inclusion of diffuse functions led to more substantial accuracy gains. With 6-311+G(d), M06-HF, and B3LYP-D3 yielded the lowest MUE values. The Def2-TZVP basis set produced comparable performance to 6-311+G(d) based on MUE and standard deviation (SD). Both basis sets identified similar trends in functional performance, with CAM-B3LYP and M06-2X yielding the largest negative deviations from experimental values, whereas omega B97X-D demonstrates the greatest overestimation. Across them, B3LYP-D3, M06-HF, and omega B97X exhibited the lowest deviations (<= 4 kJ mol-1), while CAM-B3LYP, omega B97X-D, and M06-2X showed higher MUEs but still below 10 kJ mol-1. Using the def2-TZVP basis set, M06-HF, B3LYP-D3, and the widely used B3LYP functional yielded PA values with accuracy comparable to that of G4MP2.
