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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
Tue Aug 05 2014
Journal Name
International Journal Of Engineering Sciences & Research Technology
Synthesis and Characterization of Some New Metal Complexes 2-(4-nitrophenyl azo)-2,4- dimethylphenol.
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The Ligand 2-(4-nitrophenyl azo)-2,4-dimethylphenol derived from 4-nitroaniline and 2,4-dimethylphenol was synthesized. The prepared ligand was identified by FT-IR and UV-Vis spectroscopic techniques. Treatment of the ligand with the following metal ions ( CuII , ZnII ,CdII and HgII) in aqueous ethanol with a 1:2 M:L ratio. Characterization of these compounds has been done on the basis of FT-IR and UV-Vis, as well as magnetic susceptibility and conductivity measurements. On the basis of physicochemical data tetrahedral geometries were assigned for the complexes.

Publication Date
Tue Mar 28 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Design, Synthesis, Characterization and Comparative Cytotoxic Evaluation of bis-(2- mercaptoacetate) gold (III) chloride
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In recent years , the interest in gold (III) species have gained more and more attention for cancer chemotherapy , this was stimulating by the possibility to develop new agents with mode of action and clinical profile different from the established platinum metalodrugs.

With this frame, recently new square planar Au(III)  complexes (Au(L)(L')n); where L=SCH2COO- ; L'=HSCH2COO- had been synthesized with S/O – donor ligands.

In this article and by the aim to replace, one of (L') ligand by anion chloride ligand (which supposedly more relevant for the biodistribution of the compound than for its pharmacodynamic effects), new complex (Au(L')

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Publication Date
Mon Sep 01 2014
Journal Name
19th International Conference On Methods And Models In Automation And Robotics (mmar) 2014
A PSO-optimized type-2 fuzzy logic controller for navigation of multiple mobile robots
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Publication Date
Tue Mar 08 2022
Journal Name
Chemical Biology &amp; Drug Design
SARS‐CoV‐2 and its variants of concern including Omicron: A never ending pandemic
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Abstract<p>The ongoing COVID‐19 pandemic caused by SARS‐CoV‐2 is associated with high morbidity and mortality. This zoonotic virus has emerged in Wuhan of China in December 2019 from bats and pangolins probably and continuing the human‐to‐human transmission globally since last two years. As there is no efficient approved treatment, a number of vaccines were developed at an unprecedented speed to counter the pandemic. Moreover, vaccine hesitancy is observed that may be another possible reason for this never ending pandemic. In the meantime, several variants and mutations were identified and causing multiple waves globally. Now the safety and efficacy of these vaccines are debatable and recommended to d</p> ... Show More
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Publication Date
Thu Mar 16 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis and Characterization of New Phthalimides Containing 1, 2, 4-triazole and Imine Group
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       Several new derivatives of 1, 2, 4-triazoles linked to phthalimide moiety were synthesized through following multisteps. The first step involved preparation of 2, 2-diphthalimidyl ethanoic acid [2] via reaction of two moles of phthalimide with dichloroacetic acid. Treatment of the resulted imide with ethanol in the second step afforded 2,2-diphthalimidyl ester[3] which inturn was introduced in reaction with hydrazine hydrate in the third step ,producing the corresponding hydrazide derivative[4] .The synthesized hydazide  was introduced in different synthetic paths including treatment with carbon disulfide in alkaline solution then with hydrazine hydrate to afford the new 1,2,4-triazole[10] .Reaction of com

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Performance Evaluation of Mobility Models over UDP Traffic Pattern for MANET Using NS-2
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  The current study presents the simulative study and evaluation of MANET mobility models over UDP traffic pattern to determine the effects of this traffic pattern on mobility models in MANET which is implemented in NS-2.35 according to various performance metri (Throughput, AED (Average End-2-end Delay), drop packets, NRL (Normalize Routing Load) and PDF (Packet Delivery Fraction)) with various parameters such as different velocities, different environment areas, different number of nodes,  different traffic rates, different traffic sources, different pause times and different simulation times .  A routing protocol.…was exploited AODV(Adhoc On demand Distance Vector) and RWP (Random Waypoint), GMM (Gauss Markov Model), RPGM (Refere

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Publication Date
Wed Dec 30 2009
Journal Name
Iraqi Journal Of Physics
Study the Effect of annealing temperature on the Structure of a-Se and Electrical Properties of a-Se/c-Si Heterojunction
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In this work Study effect of annealing temperature on the Structure
of a-Se and electrical properties of a-Se/c-Si hetrojunction have been
studied.The hetrojunction fabricated by deposition of a-Se film on c-
Si using thermal evaporation.
Electrical properties of a-Se/ c-Si heterojunction include I-V
characteristics, in dark at different annealing temperature and C-V
characteristics are considered in the present work.
C-V characteristics suggested that the fabricated diode was
abrupt type, built in potential determined by extrapolation from
1/C2-V curve. The built - in potential (Vbi) for the Se/ Si System
was found to be increase from 1.21 to 1.62eV with increasing of
annealing temperature

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Publication Date
Tue Jul 08 2025
Journal Name
Journal Of Baghdad College Of Dentistry
The effect of the addition of silanated poly propylene fiber to polymethylmethacrylate denture base material on some of its mechanical properties
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Background: Poly propylene fibers with and without silane treatment have been used to reinforce heat cure denture base acrylic but, some mechanical properties like transverse strength, impact strength, tensile strength, hardness, wear resistance and wettability. Which are related to the clinical use of the prosthesis are not evaluated yet. The aim of the study is to identify the influence of incorporation of treated and untreated fibers on these properties Materials and methods: Eighty four heat cure acrylic specimens were constructed by conventional flasking technique. They were divided into six groups according to the tests and each group was subdivided into two subgroups control and experimental groups (seven samples for each subgroup

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Publication Date
Wed Sep 01 2010
Journal Name
Al-khwarizmi Engineering Journal
A Study of the Effect of Kaolin as a Fuel Oil Additive on the Corrosion Inhibition of Fireside Superheater Boiler Tubes
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The objective of the present study is to determine the effect of Kaolin as a fuel oil additive to minimize the fireside corrosion of superheater boiler tubes of ASTM designation (A213-T22) by increasing the melting point of the formed slag on the outside tubes surface, through the formation of new compounds with protective properties to the metal surface. The study included measuring corrosion rates at different temperatures with and without additive use with various periods of time, through crucible test method and weight loss technique.

      A mathematical model represents the relation between corrosion rate and the studied variables, is obtained using statistical regression analysis. Using this model,

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Publication Date
Sat Dec 01 2018
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Survey theopinions professional and academics on building the strategy of internal audit function and the possibility of keeping abreast of developments
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The research problem is clearly deficient suffered by the internal audit function in all institutions of Iraq, as a result of the lack of sponsor organizations for this profession and there is no law or local legislation determine its powers and its responsibilities and scope of work As well as the lack of interest of senior management in economic units that function, as it focuses its work on the scope of financial and accounting matters only So required to rebuild this function in line with the current developments as well as the lack of a framework that defines the strategy of this function, and it came the idea of research to find out how to create a regulatory method for re-strategic construction of the internal audit function depen

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