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 acetyl

Background: Bone augmentation techniques are commonly employed in medical fields. This biomaterial system must be readily available, easily applicable by minimally-invasive technique and able to release an osteoinductive growth factor. Such a system will be able to engineer new bone formation locally at the site of injection. Hyaluronic acid has osteogenic potential that can be exploited not only for repairing bone defects but also for providing transplantable bone for the reconstruction of a variety of bone defects. The aims of this study were to evaluate the effects of Hyaluronic acid gel on bone healing by immunohistochemical estimation of transforming growth factor -beta 3 in experimental and control groups. Materials and methods: Thirt

The esterification of oleic acid with 2-ethylhexanol in presence of sulfuric acid  as homogeneous catalyst was investigated in this work to produce 2-ethylhexyl oleate (biodiesel) by using semi batch reactive distillation. The effect of reaction temperature (100 to 130°C), 2-ethylhexanol:oleic acid molar ratio (1:1 to 1:3) and catalysts concentration (0.2 to 1wt%) were studied. Higher conversion of 97% was achieved with operating conditions of reaction temperature of 130°C, molar ratio of free fatty acid to alcohol of 1:2 and catalyst concentration of 1wt%. A simulation was adopted from basic principles of the reactive distillation using MATLAB to describe the process. Good agreement was achieved.

Reacts compound C6H5PO2Cl2 with Secretary secondary R2NH at room temperature by Mulet 2:1 and using chloroform as a solvent in dry conditions to form composite 2HCl and the interaction of compound solution of sodium hydroxide and potassium by Mulet 3:1 salt was prepared

Low conversion copolymerization of acrylamide AM (monomer-1) have been conducted with acrylic acid AA in dry benzene at 70°C , using Benzoyl peroxide BPO as initiator . The copolymer composition has been determined by elemental analysis. The monomer reactivity ratios have been calculated by the Kelen-Tudos and Finman-Ross graphical procedures. The derived reactivity ratios (r1, r2) are: (0.620, 0.996) for (AM / AA) systems , and found that the reactivity of the monomer AA is more than the monomer AM in the copolymerization of (AA/AM) system. The reactivity ratios values were used for microstructures calculation.

The search involve the synthesis of some new 1,3-oxazepine and 1,3-diazepine derivatives were synthesized from Schiff base. The Schiff base (VIII) prepared from reaction of aldehyde (IV) derived from L-ascorbic acid with aromatic amine ([2-(4- nitrophenyl)-5-(4-aminophenyl)-1,3,4-oxadiazole] (VII). Oxazepine compounds (IX-XI) were synthesized from the cyclic condensation of Schiff base (VIII) with (maleic, phthalic and 3-nitrophthalic) anhydride, compounds (IX-XI) that were reacted with p-methoxyaniline to give diazepine derivatives (XII-XIV). The structures of the new synthesized compounds have been confirmed by physical properties and spectroscopy measurements such as FTIR, and some of them by 1 H-NMR, 13 CNMR, Mass, and evaluated

The ligand [Potassium (E)-(4-(((2-((1-(3-aminophenyl) ethylidene) amino)-4-oxo-1, 4-dihydropteridin-6-yl) methyl) amino) benzoyl)-L-glutamate] was prepared from the condensation reaction of folic acid with (3-aminoacetophenone) through Schiff reaction to give a new Schiff base ligand [H2L]. The ligand [H2L] was characterized by elemental analysis CHN, atomic absorption (AA),(FT-IR),(UV-Vis), TLC, ES mass (for spectroscopes), molar conductance, and melting point. The new Schiff base ligand [H2L], reacts with Mn (II), Co (II), Ni (II), Cu (II), Cr (III) and Cd (II) metal ions and (2-aminophenol),(metal: derivative ligand: 2-aminophenol) to give a series of new mixed complexes in the general formula:-K3 [M2 (HL)(HA) 2],(where M= Mn (II) and Cd