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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 02 2019
Journal Name
Journal Of The College Of Languages (jcl)
Functional Shift of Present and Past Participles from No-minal Meaning to Adjectival Meaning: Функциональная транспозиция причастий в прилагательное
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This paper tackles in detail the functional shift of parts of speech, such as the shift of a verbal clause to an adjectival clause, along with the types of such a shift. The researcher identified the important features of participles, as well as the concept of participles, adjectives, and their types. Also, the most important changes that affect the participles during such shifts. Further, an exposition is made of the different producers through which a verbal clause is changed into an adjectival one in Russian.

      This type of functional shift in parts of speech is seen as a process of deriving most of the new words in contemporary Russian. Russian is very rich in new words, whether by way of processe

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Publication Date
Wed Mar 30 2022
Journal Name
Iraqi Journal Of Science
Isolation, Purification, and Characterization of Pecan Nut Lipase and Studying its Affinity towards Pomegranate Extracts and 1, 4-Diacetoxybenzene
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     This study included partial purification of the lipase enzyme from the karnel of the pecan nut. After applying ion exchange chromatography technique using CM-Cellulose, two lipase isoenzymes were observed with specific activity values of 2.66 and 1.7 units/mg protein. The highest activity of both isoenzymes appeared at the optimum pH values of 8 and 6 and at temperatures of 40 and 50 °C, respectively. A pure single band was obtained by using electrophoresis technique and it was found that the approximate molecular weight was 42 kDa for the two isoenzymes. The study dealt with the preparation of the diester compound 1,4-diacetoxybenzene, which was diagnosed by GC-MS and 1H NMR spectrometry. When studying the inhibitio

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Publication Date
Sat Mar 31 2018
Journal Name
Journal Of Engineering
Estimating Angle of Arrival (AOA) for Wideband Signal by Sensor Delay Line (SDL) and Tapped Delay Line (TDL) Processors
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Angle of arrival (AOA) estimation for wideband signal becomes more necessary for modern communication systems like Global System for Mobile (GSM), satellite, military applications and spread spectrum (frequency hopping and direct sequence). Most of the researchers are focusing on how to cancel the effects of signal bandwidth on AOA estimation performance by using a transversal filter (tap delay line) (TDL). Most of the researchers were using two elements array antenna to study these effects. In this research, a general case of proposed (M) array elements is used. A transversal filter (TDL) in phase adaptive array antenna system is used to calculate the optimum number of taps required to compensate these effect. The propo

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Publication Date
Wed Feb 01 2023
Journal Name
Measurement: Sensors
Dynamic monitoring of saturated stiff clay soil foundation structure by falling weight deflectometer system under impact loads sensors effect
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Experiments research is done to determine how saturated stiff clayey soil responds to a single impulsive load. Models made of saturated, stiff clay were investigated. To supply the single pulse energy, various falling weights from various heights were tested using the falling weight deflectometer (FWD). Dynamic effects can range from the major failure of a sensitive sensor or system to the apparent destruction of structures. This study examines the response of saturated stiff clay soil to a single impulsive load (vertical displacement at the soil surface below and beside the bearing plates). Such reactions consist of displacements, velocities, and accelerations caused by the impact occurring at the surface depth induced by the impact loads

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Publication Date
Wed Nov 23 2022
Journal Name
Dental Hypotheses
Remineralization of Dentine Caries Using Moringa Oleifera Based Nano-Silver Fluoride: A Single-Blinded, Randomized, Active-Controlled Clinical Trial
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Publication Date
Tue Nov 01 2022
Journal Name
Journal Of Engineering
Finite Element Modeling of One-Way Recycled Aggregate Concrete Slabs Strengthened using Near-Surface Mounted CFRPs under Repeated Loading
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This study offers numerical simulation results using the ABAQUS/CAE version 2019 finite element computer application to examine the performance, and residual strength of eight recycle aggregate RC one-way slabs. Six strengthened by NSM CFRP plates were presented to study the impact of several parameters on their structural behavior. The experimental results of four selected slabs under monotonic load, plus one slab under repeated load, were validated numerically. Then the numerical analysis was extended to different parameters investigation, such as the impact of added CFRP length on ultimate load capacity and load-deflection response and the impact of concrete compressive strength value on the structural performance of

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Publication Date
Thu Mar 09 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis and Characterization of Some New Complexes With New Schiff Base Type (N2O2) Derived From Glyoxylic Acid and Ethylenediamine
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New tetradentate Schiff base [H2L] namely [2,2׳ -(ethane-1,2- diylbis (azan-1-ylylidene) diacetic acid)] was prepared from condensation of ethylenediamine with  glyoxylic acid  in ethanol as a solvent in presence of drops of 48% HBr .The structure of ligand (H2L) was characterized by,F-IR, U.V-Vis.,1H-,13C-NMR, pectrophotometer,melting point and elemental microanalysis C.H.N.  Metal complexes of the ligand (H2L) in general Molecular formula [M(L)(H2O)2], where M=  Co(II), Ni(II), Cu(II), Mn(II) and Hg(II); L=(C6H8N2O4) were synthesized were characterized by, Atomic absorption, F-IR, U.V-Vis. spectra, molar conductivity and magnetic susceptibility.It was found that all the complexes showed octahedral geometries.And

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Publication Date
Fri Feb 10 2012
Journal Name
Molecules
Design, Synthesis and Preliminary Pharmacological Evaluation of New Non-Steroidal Anti-Inflammatory Agents Having a 4-(Methylsulfonyl) Aniline Pharmacophore
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A series of 4-(methylsulfonyl)aniline derivatives were synthesized in order to obtain new compounds as a potential anti-inflammatory agents with expected selectivity against COX-2 enzyme. In vivo acute anti-inflammatory activity of the final compounds 11–14 was evaluated in rat using an egg-white induced edema model of inflammation in a dose equivalent to 3 mg/Kg of diclofenac sodium. All tested compounds produced significant reduction of paw edema with respect to the effect of propylene glycol 50% v/v (control group). Moreover, the activity of compounds 11 and 14 was significantly higher than that of diclofenac sodium (at 3 mg/Kg) in the 120–300 minute time interval, while compound 12 expressed a comparable effect to that of di

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Publication Date
Sun Jan 01 2023
Journal Name
Materials Today: Proceedings
Preparation, characterization and preliminary cytotoxic evaluation of 6-mercaptopurine-coated biotinylated carbon dots nanoparticles as a drug delivery system
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Publication Date
Mon Aug 01 2022
Journal Name
Baghdad Science Journal
Evaluation of Turkish Delight Prepared With Pigments And Essential Oils Extracted From Clementine (Citrus Clementine) Peels As Natural Antioxidants
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This experiment presented essential oils by GC/MS, pigment content, and their antioxidant activities as well as sensory evaluation of delight samples. Limonene (66.88%) was the most prevalent yield. The peels of clementine had DPPH and ABT Scavenging activity. All levels of pigment extract had better scores for all sensory values and recorded acceptable scores in terms of appearance, color, aroma, and overall acceptability compared to control delight. Besides, delight samples containing 15 mg astaxanthin pigment extract showed maximum sensory scores compared to other samples and control delight. On the other hand, the product was less acceptable to the panelists compared to control in the case of the addition of 3.75 mg astaxanthin pigme

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