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 that both activation and reaction energies positively correlate with the increase in the U value. In addition to benchmarking against more accurate theoretical methodologies, we suggest that U values are better optimized against kinetics modelling of experimentally observed profiles of products from the catalytic-assisted system of reactions.
Diabetes mellitus, or simply diabetes, is a group of metabolic diseases in which a person has high blood sugar, either because the pancreas does not produce enough insulin, or because cells do not respond to the insulin that is produced. This high blood sugar produces the classical symptoms of polyuria (frequent urination), polydipsia (increased thirst), and polyphagia (increased hunger). The aim of the study is to measure several biochemical parameters in T2DM patients and the effect of these parameters in development the disease. Laboratory investigations including Ceruloplasmin , fasting blood glucose (FBG) , malondialdehyde (MDA), serum protein, uric acid, and protein electrophoresis have been measured in patients with type
... Show More4-amino-3-(4-(((4-hydroxy-3, 5dimethoxybenzyl) oxy) methyl) phenyl)-1, 2, 4-triazole-5-thione was synthesized by to method the first one from melt reaction of 4-(((4-hydroxy-3, 5-dimethoxybenzyl) oxy) methyl) benzoic acid with Thiocarbonyldihydrazide, the second method from convert the corresponded acid hydrazide to potassium 2-(4-(((4-hydroxy-3, 5-dimethoxybenzyl) oxy) methyl) benzoyl) hydrazinecarbodithioate salt then react with hydrazine hydrate. Newly Schiff base (7a-7f) were synthesized from reaction the 4-amino-1, 2, 4-triazol with substituted hydroxybenzaldehyde. The resulting compounds were characterized by IR, 1H-NMR, 13C-NMR, and HRMS data. 2, 2-Diphenyl-1-picrylhydrazide (DPPH) and ferric reducing antioxidant power (FRAP) assays
... Show MoreThe reaction oisolated and characterized by elemental analysis (C,H,N) , 1H-NMR, mass spectra and Fourier transform (Ft-IR). The reaction of the (L-AZD) with: [VO(II), Cr(III), Mn(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and Hg(II)], has been investigated and was isolated as tri nuclear cluster and characterized by: Ft-IR, U. v- Visible, electrical conductivity, magnetic susceptibilities at 25 Co, atomic absorption and molar ratio. Spectroscopic evidence showed that the binding of metal ions were through azide and carbonyl moieties resulting in a six- coordinating metal ions in [Cr (III), Mn (II), Co (II) and Ni (II)]. The Vo (II), Cu (II), Zn (II), Cd (II) and Hg (II) were coordinated through azide group only forming square pyramidal
... Show MoreThe topic of the research aims to consolidate the concept of fair value, and then to identify the international financial reporting standard and its role in the application of fair value in the Iraqi local environment and the possibility of using it in determining the value of the company. To achieve the goal of the research, the analytical approach was adopted for the data and information that was obtained by the researcher by conducting interviews with a number of bank and department managers in a sample of Iraqi banks registered in the Iraq Stock Exchange, and then analyzed by adopting some quantitative financial methods. The researchers reached a set of conclusions, the most important of which was the impact of fair value accoun
... Show MoreThe research aims to find out the impact of Lee’s cognitive strategy on the achievement of fifth-grade literary students in the module of history. The research community consists of the secondary female day schools of Al-Karkh Al-Oula Directorate General of Education. The size of the research sample comprises (45) female students of the fifth grade of the literary brunch, (21) students for the experimental group and (24) students for the control group. The researchers have chosen an experimental design with partial control to suit the current research and its goal. They used a unified tool to measure the achievement of female students, which consisted of (50) items characterized by sincerity and they extracted the stability of t
... Show MoreThis study aims to clarify areas of using information technology in accounting and its impact on the profession of auditors by reviewing the concept, types, areas and the importance of information technology and its implications on the audit profession as well as to clarify the extent of contribution of information technology in developing of procedures of the audit profession and what its requirement, also this study aims to enhance the theoretical side by identifying the views of a sample of auditors in Arab countries selected (Iraq, Syria, Jordan), for the extent of using of information technology in their work and level of their perception for the importance of that
The first chapter the importance of research and need for education scientists see that the roots of the use of a specimen Wheatley in learning and teaching back to Grayson Wheatley, one of the largest supporters of a modern construction, which lay the groundwork for the specimen stage and the form in which it is. That was attributed to him, often called his name called while some educators based learning strategy on the issue. He sees the learner in this model make him a meaningful understanding of problems during his progress, thereby acting with his colleagues to find solutions to them in small groups. He
Borders Search: Search by students is determined by th
... Show MorePolish Academy of Sciences