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.
Protection study of the corrosion behavior of Copper surface was conducted with several concentrations of drug. Experimentally, voltammetric measurements were used to check the inhibition eciency (% IE) in saline solution of 3.5% NaCl. The results showed an increase in the inhibition eciency with increasing the concentration of the drug was 95.90%. Theoretical treatment of the drug in the gas phase was performed using the (hyperchem-8.07) program for molecular mechanics and semi-empirical computations. The (PM3) approach was used to determine the heat of formation (1H°f), binding energy (1Eb), and total energ
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Protection study of the corrosion behavior of Copper surface was conducted with several concentrations of drug. Experimentally, voltammetric measurements were used to check the inhibition efficiency (% IE) in saline solution of 3.5% NaCl. The results showed an increase in the inhibition efficiency with increasing the concentration of the drug was 95.90%. Theoretical treatment of the drug in the gas phase was performed using the (hyperchem-8.07) program for molecular mechanics and semi-empirical computations. The (PM3) approach was used to determine the heat of formation (1H˚f), binding energy (1Eb), and total energy (ET
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Abstract.The goal of this article is to find the CEO of Iraqi companies that use strategic planning and determine if they are capable of diagnosing the traits of strategic planning systems that improve these companies' capacity to successfully address crisis-related needs. The capacity of the company to successfully react to crisis needs and demands is enhanced by the use of strategic planning, according to a review of data from 64 enterprises utilizing statistical analysis. Furthermore, top and division or unit managers must be involved and committed for strategic planning to be successful. It also has to be planned with an external orientation and get more than just lip service from top and unit or division level managers. In other words,
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The current study was conducted to assess the effect of advancing age on total serum IgE level in asthmatic patients. To this purpose, 90 asthmatic patients and 30 healthy individuals ( control group ) were enrolled. Asthmatic patients were categorized into four groups. Group A consisted of asthmatic patients (9) whose age was more than 20 and up to 30 y. Group B contained asthmatics (13) of age more than 30 and up to 40 y. Group C comprised those (23) of more than 40 and up to 50 y. Group D consisted asthmatic patients (45) of age more than 50 y. Total serum IgE level significantly changed in group D patients when compared with those of
Understanding energy metabolism and intracellular energy transmission requires knowledge of the function and structure of the mitochondria. Issues with mitochondrial morphology, structure, and function are the most prevalent symptoms. They can damage organs such as the heart, brain, and muscle due to a variety of factors, such as oxidative damage, incorrect metabolism of energy, or genetic conditions. The control of cell metabolism and physiology depends on functional connections between mitochondrial and biological surroundings. Therefore, it is essential to research mitochondria in situ or in vivo without isolating them from their surrounding biological environment. Finding and spotting abnormal alterations in mitochondria is the
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While many educators are highly focused on state test, it is important to consider that
over the course of a year, instructors can build in many opportunities to assess how learners
are learning. Therefore, assessment techniques are considered a good method to get benefit
for both instructors and learners in the process of teaching and learning. The sample consists
of 27 learners who participated in TOEFL training course in the Development and Continuous
Education Centre. Validity and reliability were verified.
To fulfill the aims and verify the hypothesis which reads as follows” It is hypothesized
that the TOEFL learners' scores will not be increased after TOEFL course training.” T-test
for two dependent samp
Water provision is sensitive to climate change, and agricultural production and food supply are sensitive to water availability. Water scarcity affects food security and agricultural economic development through changes in agricultural production and changes in the composition of produced goods. Recent droughts also led to a decrease in the volume of water allocated to agriculture, which led to a decrease in total agricultural production and exports, and this has subsequent impacts on food security and economic development. The research aimed to measure the impact of water scarcity on agricultural economic development for the period 1990-2022. The research included three behavioral equations with three endogenous variables: the cult
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The study aimed to determine the effect of the flipped learning model in improving the acquisition of the overhand serve skill in volleyball among second-year students at the College of Physical Education and Sport Sciences, University of Baghdad, for the academic year 2024/2025. The study used an experimental design with a control group and pre-post testing, on a purposive sample consisting of 12 students. The model relied on watching short videos before class via the SGS application, and practical application in class at a rate of three sessions per week. The results showed a significant improvement in performance, as the calculated value (t = 5.356) exceeded the tabulated value (2.042) at a significance level of 0.05. The percentage of s
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