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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
Fri Jul 28 2023
Journal Name
The Journal Of Physical Chemistry A
Tubular Magnetic Shielding Scan (TMSS): A New Technique for Molecular Space Exploration. (i) The Case of Aromaticity of Benzene and [<i>n</i>]Paracyclophanes
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Both traditional and novel techniques were employed in this work for magnetic shielding evaluation to shed new light on the magnetic and aromaticity properties of benzene and 12 [n]paracyclophanes with n = 3–14. Density functional theory (DFT) with the B3LYP functional and all-electron Jorge-ATZP and x2c-TZVPPall-s basis sets was utilized for geometry optimization and magnetic shielding calculations, respectively. Additionally, the 6-311+G(d,p) basis set was incorporated for the purpose of comparing the magnetic shielding results. In addition to traditional evaluations such as NICS/NICSzz-Scan, and 2D-3D σiso(r)/σzz(r) maps, two new techniques were implemented: bendable grids (BGs) and cylindrical grids (CGs) of ghost atoms (Bqs). BGs a

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Publication Date
Tue Jan 01 2019
Journal Name
Research Journal Of Pharmacy And Technology
Effect both of Kinetin and NPKZn Fertilizer on Mitigating The Adverse effect of Sodium Chloride on sweet pepper plant <i>Capsicum annuum</i> L.
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The experiment was carried out in the green house of botanical garden belong to Department of Biology/College of Education for Pure Science- Ibn–al- Haitham/University of Baghdad, for the growth season 2015 using plastic pots. The experiment aimed to study the effect of two concentrations of sodium chloride (50, 100) mM.L-1 in addition to the control and four concentrations of kinetin (25, 50, 75, 100) mg.L-1 in addition to the control and the influence of application and non application of fertilizlizer NPKZn in the level 160 kg.h1- and their interactions on some growth parameters (fresh weight for both root and vegetative part, dry weight for leaves , value of secondary productivity, biomass duration for vegetative part and dry weight f

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Publication Date
Thu Aug 02 2018
Journal Name
European Journal Of Oral Sciences
Identification of key determinants in<i>Porphyromonas gingivalis</i>host-cell invasion assays
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Publication Date
Tue Jan 01 2019
Journal Name
Indian Journal Of Forensic Medicine &amp; Toxicology
Histopathological Effects of <i>Staphylococcus aureus-derived</i> hyaluronidase Enzyme in Albino mice
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Publication Date
Mon Sep 21 2020
Journal Name
Iraqi Journal For Electrical And Electronic Engineering
Emotion Recognition Based on Mining Sub-Graphs of Facial Components
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Facial emotion recognition finds many real applications in the daily life like human robot interaction, eLearning, healthcare, customer services etc. The task of facial emotion recognition is not easy due to the difficulty in determining the effective feature set that can recognize the emotion conveyed within the facial expression accurately. Graph mining techniques are exploited in this paper to solve facial emotion recognition problem. After determining positions of facial landmarks in face region, twelve different graphs are constructed using four facial components to serve as a source for sub-graphs mining stage using gSpan algorithm. In each group, the discriminative set of sub-graphs are selected and fed to Deep Belief Network (DBN) f

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Publication Date
Tue Sep 12 2017
Journal Name
Nuclear Science And Techniques
Investigating the influence of gamma ray energies and steel fiber on attenuation properties of reactive powder concrete
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Publication Date
Tue Sep 12 2017
Journal Name
Nucl Sci Tech
Investigating the influence of gamma ray energies and steel fiber on attenuation properties of reactive powder concrete
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Publication Date
Wed Apr 30 2025
Journal Name
Iraqi Journal Of Science
Calculating the Variation of the Universal Parameter (Variable) Using Kepler's Equation for Different Orbits
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Stumpff functions are an infinite series that depends on the value of z. This value results from multiplying the reciprocal semi-major axis with a universal anomaly. The purpose from those functions is to calculate the variation of the universal parameter (variable) using Kepler's equation for different orbits. In this paper, each range for the reciprocal of the semi-major axis, universal anomaly, and z is calculated in order to study the behavior of Stumpff functions C(z) and S(z). The results showed that when z grew, Stumpff functions for hyperbola, parabola, and elliptical orbits were also growing. They intersected and had a tendency towards zero for both hyperbola and parabola orbits, but for elliptical orbits, Stumpff functions

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Publication Date
Wed Apr 30 2025
Journal Name
Journal Of International Studies
RESHAPING THE WORLD, RETHINKING ACTORS: THE ROLE OF SUB-STATE ACTORS IN FOREIGN RELATIONS
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International relations scholars have increasingly debated the evolving landscape of actors that challenge the traditional state-centric world order. A key element of this transformation is the rise of sub-state actors, which engages in alternative diplomacy parallel to the state, transcending traditional state-centric frameworks. This paper explores the significant shifts in international actorness over the late 20th century, focusing on the emergence and implications of sub-state diplomacy, or "paradiplomacy." First, the study introduces sub-state actors and their role in challenging the dominant state-centric discourse. It then examines the dynamic evolution of paradiplomacy, highlighting how sub-states have expanded their global

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Publication Date
Sat Dec 01 2018
Journal Name
Nano Hybrids And Composites
Specific NH&lt;sub&gt;3&lt;/sub&gt; Gas Sensor Worked at Room Temperature Based on MWCNTs-OH Network
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Functionalized Multi-Walled Carbon Nanotubes (MWCNTs-OH) network with thickness 4μm was made by the vacuum filtration from suspension (FFS) method. The morphology, structure and optical properties of the MWCNTs film were characterized by SEM and UV-Vis. spectra techniques. The SEM images reflected highly ordered network in the form of ropes or bundles with close-packing which looks like spaghetti. The absorbance spectrum revealed that the network has a good absorbance in the UV-Vis. region. The gas sensor system was used to test the MWCNT-OH network to detect NH3gas at room temperature. The resistance of the sensor was increased when exposed to the NH3gas. The sensitivities of the network w

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