Accurate description of thermodynamic, structural, and electronic properties for bulk and surfaces of ceria (CeO2) necessitates the inclusion of the Hubbard parameter (U) in the density functional theory (DFT) calculations to precisely account for the strongly correlated 4f electrons. Such treatment is a daunting task when attempting to draw a potential energy surface for CeO2-catalyzed reaction. This is due to the inconsistent change in thermo-kinetics parameters of the reaction in reference to the variation in the U values. As an illustrative example, we investigate herein the discrepancy in activation and reaction energies for steps underlying the partial and full hydrogenation of acetylene over the CeO2(111) surface. Overall, we find th

   This work involves synthesis of novel Schiff bases derivatives contining isoxazoline or pyrazoline units starting with chalcons . 4-Aminoacetophenone was reacted with 3-nitrobenzaldehyde in basic medium giving chalcone [I] by claisen-schemidt reaction. The chalcone [I]  was reacted with hydroxylamine hydrochloride giving isoxazoline [II]  in basic medium. The chalcone [I] could also react with hydrazitne hydrate to give pyrazoline [III]  . The novel Schiff bases with structural formula [IV] and [V] were prepared by the reaction of amino compounds ; isoxazoline [II] and pyrazolines [III] with p-substituted aldehydes or p-subsituted ketones, respectively in dry benzene using drops of glacial acetic acid as a cat

An oxidative polymerization approach was used to create polyaniline (PANI) and Fe₂O₃ /PANI nanoparticle combination. Various characterization approaches were used to investigate the structural, morphological, and Fe₂O₃ /PANI nanoparticle structures. The findings support the synthesis of polycrystalline nanoparticle PANI and Fe₂O₃ /PANI spherical nanoparticle composites. Gram-positive bacteria are tested for antibacterial activity. Various quantities of Nanoparticles of PANI and Fe₂O₃ /PANI nanoparticle composites were used to test Staph-aureus and gram-negative bacteria, E-coli, and candida species. PANI has antibacterial properties against all microo

The research aims to achieve a set of objectives, the most important of which is to educate the management of companies operating in the private sector about the advantages and risks of using creative accounting practices, as on the one hand they serve the interests of the company and improve its image, and on the other hand it exposes it to the risks of non-compliance with tax laws and legislation or the risks of default and bankruptcy as a result of exploiting gaps and flexibility in the application Accounting standards, and in line with the objectives and through the research problem that was formulated in the form of a question (Are their creative accounting practices that are reflected in the honesty and fairness of financia

New Schiff base ligand (E)-6-(2-(4-(dimethylamino)benzylideneamino)-2-(4-hydroxyphenyl)acetamido)-3,3- dimethyl-7-oxo-4-thia-1- azabicyclo[3.2.0]heptane-2-carboxylic acid = (HL) was synthesized via condensation of Amoxicillin and 4(dimethylamino)benzaldehyde in methanol. Figure -1 Polydentate mixed ligand complexes were obtained from 1:1:2 molar ratio reactions with metal ions and HL, 2NA on reaction with MCl2 .nH2O salt yields complexes corresponding to the formulas [M(L)(NA)2Cl],where M=Fe(II),Co(II),Ni(II),Cu(II),and Zn(II), A=nicotinamide .