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.
A series of new coumarin and N-amino-2-quinolone derivatives have been synthesized. The reaction of coumarin (1) with excess of Hydrazine hydrate 98% yielded 1-amino-2-quinolone (2), Compound (2) was reacted with different Sulfonyl chloride to yield Sulfonamides [ N-(2-oxoquinolin-1(2H)-yl) methane sulfonamide (3), N-(2-oxoquinolin-1(2H)-yl) Benzene sulfonamide (4) and 4-methyl-N-(2-oxoquinolin-1(2H)-yl) benzene sulfonamide (5) ], while reaction of 2-(4-methyl-2-oxo-2H-chromen-7-yloxy) acetic acid (8) with different amines yielded compounds [ 2-(4-methyl-2-oxo-2H-chromen-7-yloxy)-N-(2-oxoquinolin-1(2H)-yl) acetamide (9) and N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-methyl-2-oxo-2H-chromen-7-yloxy)acetamide (10) ] th
... Show MoreThe training of great importance in the play, in building optic and intellectual broadcast codes tags, and then comes after the recipient at the reception of such codes and decoded tags, and is the rhythm, the color of the most important elements of configuration, consistent with other elements, Kaltmathl, and focus, and harmony, and dissonance
The scholars differed very much in determining the grammatical doctrine of Ibn Qaysan. It was said that he confused between the two sects and took the two groups(1) and that he took from Abu Abbas the fox and Abu al-Abbas almabrd(2).He was descended from the two sheikhs almbrad and fox(3), This research to find out his grammatical opinions in the tools and grammatical words that appeared in the Book of Resonance of Multiplication to the many reported by Ibn Hayyan in it, he has seen the books of Ibn Kisan did not reach us.
The collection of these opinions and analysis is important for the scholars. Because the books of Ibn Kaysan specialized in grammar have lost their most important, the books that are similar to the book of Ibn al-Ha
The aim of the research is to demonstrate the importance of leadership empowerment in its dimensions (knowledge, participation in decision-making, incentives, trust between the leader and subordinate, delegation of authority and communication) and its impact on enhancing the effectiveness of the company in its dimensions Represented by (achievement of objectives, quality of insurance service, adaptation to work environment and job satisfaction), by adopting the questionnaire as a main tool in collecting data from officials in the National Insurance Company, numbering (56) surveyed in job sites (section manager, division official and unit official) Their answers were analyzed using the SPSS statistical program in calculating the a
... Show MoreThe study aims to identify the degree of Tabuk University practices to raise the intellectual awareness of students through scientific research, as well as to identify the degree of Tabuk University practicing to raise the intellectual awareness through the educational process (faculty member – activities). The study also seeks to identify the degree of Tabuk University practicing to raise the intellectual awareness of students through community service and university media. The study is descriptive in nature that employed the questionnaire as a tool in collecting data. Total of (540) students were chosen randomly from different colleges at universities of Tabuk to form the study sample. The results showed that faculty member has pract
... Show MoreBackground: The novel coronavirus disease (COVID-19) is caused by Severe acute respiratory syndrome coronavirus 2 (SARS-Cov2) which utilizes angiotensin converting enzyme2 (ACE2) to invade the host cells. This membrane-bound peptidase is widely distributed in the body; its activity antagonizes the renin-angiotensin-aldosterone system (RAAS). Once SARS-Cov2 enters the cell, it causes downregulation of ACE2, resulting in the unopposed activation of RAAS. The unregulated activity of the RAAS system can deteriorate the prognosis in COVID-19 patients. A soluble form of ACE2 (sACE2) was reported to have a role in the SARS-Cov2 invasion of the susceptible cells.
Aim of the study: This study aims to inve
... Show Moreإن النجاح في أداء المتطلبات الفنية والخططية في أي من الألعاب ألرياضيه يستوجب امتلاك العناصر الاساسيه المتعلقة بطبيعة الاداء ونوع الفعالية الرياضية الممارسة , لذا فان اغلب الألعاب الرياضية تعتمد على مكونات ألقدره التوافقيه والادراكيه الحسيه بوصفها احد العناصر الاساسيه في المستويات العليا لما توفره من قاعدة اقتران للصفات البدنيه والحر كيه وقدرات أجهزة الجسم الوظيفية , وفقا للأسس المعتمدة في بناء مهاراته, وع
... Show MoreAbstract in English The aim of this study is to identify the effectiveness of rehabilitation exercises in conjunction with aquatic therapy for those suffering from sacroiliitis in football players. The researcher used the experimental approach, using the experimental design (pre-measurement, post-measurement). Similar to the objectives and procedures of the research, the researcher assumed the following: the existence of significant differences. Statistics between pre- and post-measurements in variables in favor of post-measurement for the following variables (degree of pain and level of balance). The experimental approach was used with a pre- and post-measurement design on one group of football players with sacroiliitis, nu
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The research aims to identify the concept of trading securities in Iraq and to propose a new mechanism for the taxation of trading profits and the extent of its impact on tax revenues, as it was observed that there are professional investors in the trading market and some of them achieve huge annual profits. and this profit should be like other taxable profits. The General Commission of Taxes and in cooperation with the Iraq Stock Exchange should identifying those profits, subjecting them to income tax, and adding them to the tax base. The researcher relied on the use of the descriptive and analytical approach bas
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