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Influence of the variation in the Hubbard parameter (<i>U</i>) on activation energies of CeO<sub>2</sub>-catalysed reactions
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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.

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Publication Date
Wed Jan 01 2020
Journal Name
International Conference Of Numerical Analysis And Applied Mathematics Icnaam 2019
Spatial and seasonal variation of PO4, NO3 and pH of Mosul dam lake
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Publication Date
Fri Aug 01 2014
Journal Name
Journal Of Economics And Administrative Sciences
Using Bayesian method to estimate the parameters of Exponential Growth Model with Autocorrelation problem and different values of parameter of correlation-using simulation
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We have studied Bayesian method in this paper by using the modified exponential growth model, where this model is more using to represent the growth phenomena. We focus on three of prior functions (Informative, Natural Conjugate, and the function that depends on previous experiments) to use it in the Bayesian method. Where almost of observations for the growth phenomena are depended on one another, which in turn leads to a correlation between those observations, which calls to treat such this problem, called Autocorrelation, and to verified this has been used Bayesian method.

The goal of this study is to knowledge the effect of Autocorrelation on the estimation by using Bayesian method. F

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Publication Date
Mon Apr 10 2023
Journal Name
The European Physical Journal Plus
Improved performance of D149 dye-sensitized ZnO-based solar cell under solvents activation effect
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Publication Date
Mon Aug 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
Job involvement for workers and its influence in Crystallize organizational Identification (An analytical research of the opinions of a sample of workers in the Middle East, the Iraqi Investment Bank)
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Abstract:

     The current research is aimed at analyzing the impact of the dimensions of Job involvement of all of (the enthusiasm, the Devotion, Assimilation ) in the Crystallize organizational Identification across the dimensions of (organizational loyalty, membership, similarities) and was named the Middle East, the Iraqi Investment Bank room to look as the research community of staff adopted in the bank, to be applied to a Random sample of (100) employees working in the said bank, and developed for the purposes of data collection, a questionnaire form included three axes covered (32) paragraph of the measure, which is included adopted Liekrt Quintet for the

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Publication Date
Mon Sep 01 2025
Journal Name
International Communications In Heat And Mass Transfer
Optimizing the shell-and-multitube latent heat thermal storage: Influence of tube layout and fin design on consecutive/simultaneous operation modes
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Publication Date
Sun Mar 06 2016
Journal Name
Baghdad Science Journal
Isolation and Purification of a Cyclooxygenase-2 from the Blood of a Patient Suffering from Rheumatoid Arthritis and Studying the Effect of Natural Products of the Soapwort on the Activity of Purified Enzyme
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In this paper to isolate and study the properties of the cyclooxygenase-2 (EC: 1.14.99.1) enzyme in the blood of a patient suffering from rheumatoid arthritis and study the effect of natural products of the Soapwort on the activity of purified enzyme. The study involves taking 30 ml of blood from an adult woman 40 years old, who suffers from rheumatoid arthritis disease for 13 years. Serum is separated and subjected to a series of purification processes including: precipitation by ammonium sulfate, filtration by centrifugation radiator, dialysis in presence of ammonium bicarbonate, separation using the technology of ion exchange, lipholization and then estimating approximate molecular weight of the enzyme using gel filtration techni

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Publication Date
Mon Feb 04 2019
Journal Name
Iraqi Journal Of Physics
Inelastic electron scattering form factors involving the second excited 2+ level in the isotopes 50,54,52Cr
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An expression for the transition charge density is investigated where the deformation in nuclear collective modes is taken into consideration besides the shell model transition density. The inelastic longitudinal form factors C2 calculated using this transition charge density with excitation of the levels for Cr54,52,50 nuclei. In this work, the core polarization transition density is evaluated by adopting the shape of Tassie model together with the derived form of the ground state two-body charge density distributions (2BCDD's). It is noticed that the core polarization effects which represent the collective modes are essential in obtaining a remarkable agreement between the calculated inelastic longitudinal F(q)'s and those of experimen

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Publication Date
Wed Jul 10 2019
Journal Name
Journal Of Basic Education
Viscometric and Activation energy study of PEG 6000 in water , and solution of DMSO with water at 298.15K, 308.15, 318
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Publication Date
Mon Apr 12 2010
Journal Name
مجلة بغداد للعلوم/ كلية العلوم للبنات
دراسات حركية لمتناظرات انزيم الاسبارتيت امينوترانسفريز AST,I,II,III,IV المنقاة جزئيا من ادرار المرضى المصابين بالعجز الكلوي المزمن. مجلة بغداد للعلوم/ كلية العلوم للبنات 2010
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Publication Date
Fri Jan 03 2020
Journal Name
Chalcogenide Letters
THE EFFECT OF Ag CONTENT AND HEAT TREATMENT ON STRUCTURAL AND MORPHOLOGICAL PROPERTIES OF THIN (Cu1-xAgx)2 ZnSnSe4 FILMS
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(Cu1-x,Agx)2ZnSnSe4 alloys have been fabricated with different Ag content(x=0, 0.1, and 0.2) successfully from their elements. Thin films of these alloys have been deposited on coring glass substrate at room temperature by thermal evaporation technique under vacuum of 10-5Torr with thickness of 800nm and deposition rate of 0.53 nm/sec. Later, films have been annealed in vacuum at (373, and 473)K, for one hour. The crystal structure of fabricated alloys and as deposited thin films had been examined by XRD analysis, which confirms the formation of tetragonal phase in [112] direction, and no secondary phases are founded. The shifting of main polycrystalline peak (112) to lower Bragg’s angle as compared to Cu2ZnSnSe4 angle refers to incorpora

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