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.
This study sought to give a general picture of the organizations and formations of the ground forces of the Abbasid army in its first era, in preparation and armament and continuous development of the mechanisms to help maintain the moral and spiritual morale in the fighting.
Therefore, the caliphs' interest in building the army, organizing it, arming it, choosing competent leaders, and providing them with various weapons in terms of production and storage, as well as taking care of fortifying the cities and gaps in determination and determination, and embarked on construction and restoration, where amazing speed and acted according to the circumstances. During the first Abbasid era, there were significant developments in the military
Given the paucity and toxicity of available drugs for leishmaniasis, coupled with the advent of drug resistance, the discovery of new therapies for this neglected tropical disease is recognised as being of the utmost urgency. As such antimicrobial peptides (AMPs) have been proposed as promising compounds against the causative Leishmania species, insect vector-borne protozoan parasites. Here the AMP temporins A, B and 1Sa have been synthesised and screened for activity against Leishmania mexicana insect stage promastigotes and mammalian stage amastigotes, a significant cause of human cutaneous disease. In contrast to previous studies with other species the activity of these AMPs against L. mexicana amastigotes was low. This suggests that ama
... Show MoreThe current research seeks to identify the role of the marketing intelligence system in its dimensions (customer intelligence, market intelligence, competitor intelligence, insurance product intelligence, sales representatives) and its reflection on improving the quality of the insurance service provided by the National Insurance Company represented in its dimensions (reliability, response, tangibility, Safety, the spirit of empathy, communication) adopted in the current research, and based on that, the research came as an attempt to find out the extent to which the research sample company can apply the approach of the marketing intelligence system and its impact on improving the quality of the insurance service provided to custo
... Show MoreThe current research aims to study social capital and its effect in enhancing the psychological empowerment of workers through the two variables of social capital within its dimensions (structural, relational, cognitive) and the variable of psychological empowerment within its components (ability, meaning, personal will and influence). The questionnaire was used as a main tool in the collection of data and with data collected from a sample of 168 employees in the Municipality of Samawa Municipality, which is part of the Ministry of Construction, Housing, Municipalities and Public Works. The results of the research (The impact of social capital in enhancing the psychological empowerment of workersApplied research in the Dire
... Show Morethe study aimed to identify the impact of the types of cooking utensils in transition metal elements to food and the effect of acid and storage in the concentration of these elements. used five types of cooking utensils including aluminum. tefal, astainls steel, glass. (pyrex), and ceramic prepared in it the food meal. the same meals were repeated add to them acid. the estimate of mineral elements in the meal prepared before storage and after storage in refrigerator temperature degree. the result shows the increase of aluminum concentration in the meals that prepared in aluminum pot reaching 2.913 pmm while reached less concentration in the meal prepared in astainls pot reaching 0.325 pmm. the highest concentration of iron reached 25.2 p
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This research is aimed at indicating the impact of business process reengineering on corporate performance in the Office of the Inspector General of the Ministry of Higher Education and Scientific Research of the Iraqi study has identified a problem in a number of the most important questions - what the impact of the Business Process Reengineering at the corporate office performance indicators respondent? What are the actual results of the analysis of paths Administrative Process Engineering and Corporate Performance respondent in the office? In order to achieve the goal of the research and answer the questions of the problem, the study applied to a sample of
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Attitude is an important subject that has attracted researchers and thinkers in organizational theory and organizational behavior because of its great importance in various field studies. Field evidence suggests that individuals in their daily lives or careers respond to specific events through a set of internal tendencies Internal tendencies are negative or positive and systematic. These trends tend to be invisible, not limited to certain boundaries, and involve a significant number of individuals within organizations or society.
The research aims to identify the impact of trends in the ethics of public service workers for individuals, through a sample of (72) doctors and (60) administrative staff
... Show MoreThe current research aims to provide a philosophical and knowledge framework to explain the issue of organizations dealing with Paradox phenomena by focusing on five main aspects. The first deals with the concept of paradox, and the second aspect deals with the types of forces paradox. While the third aspect regards subject of the philosophy of paradox in organization theory and the fourth side deals with methods of solving the paradox. Finally, the last side is exposed to the subject of the paradoxes of the three provided by the study (L
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