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: Diabetes mellitus is a metabolic disorder affecting people worldwide, which require constant monitoring of their glucose levels. Commonly employed procedures include collection of blood or urine samples causing discomfort to the patients. Necessity arises to find alternative non invasive technique is required to monitor glucose levels. Saliva is one of most abundant secretions in the human body and its collection is easy, noninvasive and painless technique. Objective: The aim of this study was to determine the efficacy of saliva as a diagnostic tool by study the correlation between blood and salivary glucose levels and glycosylated hemoglobin (HbA1c%) in diabetes and non diabetes, and the comparison of salivary glucose level

This study was aimed to examined effect of Januvia treatment on methionine synthases Meth and cystathionine B- synthase (CBS) in Iraqi patients type2 without treated and another group who taken Januvia treated in addition to diabetic patients with complication without treated with Januvia Also, to found the relationship between these parameters with BMI, FBS, HbA1C and Insulin levels. Firstly, the blood sampling date for this research between December and February 2019 - 2020. Blood sampling was withdrawn from 8:00 to 10:00 in the case of fasting of all substances . five milliliters of venous blood were collected by means of an antecubital venipuncture divided into two parts, one of which (2ml) was put in a tube containing anticoagulant fac

A new Macrocyclic Schiff base ligand Bis[4-hydroxy(1,2-ethylene-dioxidebenzylidene) pheylenediamine] [H2L] and its complexes with (Co(II) , Ni(II) , Cu(II) , Zn(II) and Cd(II)) are reported . The ligand was prepared in two steps,in the first step a solution of (o-phenylene diamine) in methanol react under reflux with (2,4-dihydroxybenzylaldeyed) to give an (intermediatecompound) [Bis-1,2 (2,4-dihydroxybenzylediene)pheylinediamine] which react in the second step with (1,2- dichloro ethane) giving the mentioned ligand.Then the complexes were synthesis of adding of corresponding metal salts to the solution of the ligand in methanol under reflux with 1:1 metal to ligand ratio. On the basis of, molar conductance, I.R., UV-Vis, chloride content a

في هذا البحث تم تحضير المركبات المعدنية النانوية الجديدة لأيونات البلاتين 4+و الذهب 3+ مع ليكاند قاعدة مانخ جديد مشتق من السيبروفلوكساسين بطريقة الموجات فوق الصوتية. تم تشخيص المعقدات النانوية والليكاند الجديد بأستخدام  تقنيات فيزيائية و كيميائية مختلفة مثل أطياف الاشعة تحت الحمراء، حيود الاشعة السينية ، المجهر الالكتروني الماسح ، المجهر الالكتروني النافذ و مجهر القوة الذرية.  تم تحديد نشاط مضادات الأك

In this work, prepared new ligand namely 5-(2,4-dichloro-phenyl)-1,3,4-oxadiazole-2-(3H)-thion, was obtained from the 2,4-dichlorobenzoyl chloride with hydrazine, after that reaxtion with CS2/KOH in methanol.

In the current study, a direct method was used to create a new series of charge-transfer complexes of chemicals. In a good yield, new charge-transfer complexes were produced when different quinones reacted with acetonitrile as solvent in a 1:1 mole ratio with N-phenyl-3,4-selenadiazo benzophenone imine. By using analysis techniques like UV, IR, and 1H, 13C-NMR, every substance was recognized. The analysis's results matched the chemical structures proposed for the synthesized substances. Functional theory of density (DFT)
has been used to analyze the molecular structure of the produced Charge-Transfer Complexes, and the energy gap, HOMO surfaces, and LUMO surfaces have all been created throughout the geometry optimization process ut

The aim of the work is synthesis and characterization of new bidentate chalcone ligand type (NO):[(E)-1-(3-aminophenyl)-3-(4-chlorophenyl) prop-2-en-1-one] [H2L], from the reaction of 3-amino acetophenone with 4-chloro benzaldehyde to produce the ligand [H2L], the reaction was carried out in ethanol as a solvent under stirring. The prepared ligand [H2L] was characterized by FT-IR, UV-Vis spectroscopy, 1H, 13C-NMR spectra, Mass spectra, (C.H.N) and melting point. The complexes of ligand [H2L] were prepared with metal ion M(Π).Where M(Π) = (Mn ,Co ,Ni and Cu) at reflux ,using ethanol as a solvent and KOH as a base with molecular formula [M (H2L)2] +2 where: H2L= (C15H12NOCl). All the complexes were characterized by spectroscopic met

The current work reports a new Schiff base [N1-benzylidenebenezene-1,2-diamine(L) = C20H16N2] has been synthesized from benzaldehyde (C6H5CHO) and O- aminoaniline (O-C6H4(NH2)2. Metal mixed ligand complexes of the Schiff base were prepared from chloride salts of Zn(II), Cd(II) and Hg(II) in ethanol and 8-hydroxyquinoline(8HQ)(C9H7NO) containing sodium hydroxide. All the complexes were characterized on the basis of their; FT-IR and U.V spectra, melting point, molar conductance, and determination of the percentage of the metal in the complexes by flame (AAS). In the all complexes, (8HQ) behaves as a bidentate ligand as primary ligand through –-OH phenolic group and –N groups of pyridine group. Also, the prepared ligand (L) was bidentate i