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An insight into geometries and catalytic applications of CeO2 from a DFT outlook
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Rare earth metal oxides (REMOs) have gained considerable attention in recent years owing to their distinctive properties and potential applications in electronic devices and catalysts. Particularly, cerium dioxide (CeO2), also known as ceria, has emerged as an interesting material in a wide variety of industrial, technological, and medical applications. Ceria can be synthesized with various morphologies, including rods, cubes, wires, tubes, and spheres. This comprehensive review offers valuable perceptions into the crystal structure, fundamental properties, and reaction mechanisms that govern the well-established surface-assisted reactions over ceria. The activity, selectivity, and stability of ceria, either as a stand-alone catalyst or as supports for other metals, are frequently ascribed to its strong interactions with the adsorbates and its facile redox cycle. Doping of ceria with transition metals is a common strategy to modify the characteristics and to fine-tune its reactive properties. DFT-derived chemical mechanisms are surveyed and presented in light of pertinent experimental findings. Finally, the effect of surface termination on catalysis by ceria is also highlighted.

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Publication Date
Wed May 24 2023
Journal Name
College Of Islamic Sciences
Analyzing the likeness of fundamentalists and examples of its jurisprudential applications
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The new events in every era are endless, and it is not required of the legal texts to pursue each event by itself and attach to it its ruling.
At the same time, every event or action must have a Shari’a ruling according to the wise Lawgiver, and our scholars have noted this in every event presented to them. ...etc.
It is well known that reaching the legal ruling on a matter, by examining the detailed evidence, is subject to following the path of the rules and regulations specific to the overall evidence, which we organize on the basis of the principles of jurisprudence.
Therefore, any disagreement about the manner or content of these rules will have an impact on the difference of jurists in partial issues, when examining the d

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Publication Date
Fri Apr 01 2022
Journal Name
International Journal Of Nanoscience
Study of the Interaction Between Reduced Graphene Oxide and NO<sub>2</sub>Gas Molecules via Density Functional Theory (DFT)
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Electronic properties such as density of state, energy gap, HOMO (the highest occupied molecular orbital) level, LUMO (the lowest unoccupied molecular orbital) level and density of bonds, as well as spectroscopic properties like infrared (IR), Raman scattering, force constant, and reduced masses for coronene C24, reduced graphene oxide (rGO) C24O5and interaction between C24O5and NO2gas molecules were investigated. Density functional theory (DFT) with the exchange hybrid function B3LYP with 6-311G** basis sets through the Gaussian 09 W software program was used to do these calculations. Gaussian view 05 was em

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Publication Date
Sun Mar 01 2026
Journal Name
Journal Of Molecular Structure
Synthesis, characterization, DFT calculations, molecular docking, ADMET analysis and biological activity of Schiff base metal complexes against colon cancer cells
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Publication Date
Sat Jan 03 2026
Journal Name
Journal Of Molecular Structure
Synthesis, characterization, DFT calculations, molecular docking, ADMET analysis and biological activity of Schiff base metal complexes against colon cancer cells
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Publication Date
Sun Mar 01 2026
Journal Name
Journal Of Molecular Structure
Synthesis, characterization, DFT calculations, molecular docking, ADMET analysis and biological activity of Schiff base metal complexes against colon cancer cells
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Publication Date
Thu Oct 15 2020
Journal Name
International Journal Of Energy Research
Mixed-ligand complexes of ampicillin derived Schiffbase ligand and Nicotinamide: Synthesis, physico-chemical studies, DFT calculation, antibacterial study and molecular docking analysis
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A novel series of mixed-ligand complexes of the type, [ML 1 (L 2 ) 3 ]Cl x [M = Cr(III), Fe(III), Co(II),Ni(II), Cu(II), Cd(II) and Hg(II), n = 2, 3], was synthesized using Schiffbase (HL 1 ) as main ligand, nicotinamide (L 2 ) as secondary ligand, and the corresponding metal ions in 1:3:1 molar ratio. The main ligand, HL 1 was prepared by the interaction of ampicillin drug and 4-chlorobenzophenone. The synthesized mixed ligand complexes were characterized by elemental analysis, UV-Vis, FT-IR, 1 H-NMR, 13 C-NMR and TG/DTG studies. In the mixed-ligand complexes, the Schiffbase ligand, HL 1 showed coordination to the central metal ion in tridentate manner via azomethine nitrogen, β-lactam ring oxygen and deprotonated carboxylic oxy- gen atom

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Publication Date
Wed May 01 2024
Journal Name
Scientific Visualization
Shadow Detection and Elimination for Robot and Machine Vision Applications
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Shadow removal is crucial for robot and machine vision as the accuracy of object detection is greatly influenced by the uncertainty and ambiguity of the visual scene. In this paper, we introduce a new algorithm for shadow detection and removal based on different shapes, orientations, and spatial extents of Gaussian equations. Here, the contrast information of the visual scene is utilized for shadow detection and removal through five consecutive processing stages. In the first stage, contrast filtering is performed to obtain the contrast information of the image. The second stage involves a normalization process that suppresses noise and generates a balanced intensity at a specific position compared to the neighboring intensit

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Publication Date
Sat Dec 01 2012
Journal Name
Journal Of Economics And Administrative Sciences
Multiplicity of Accounting Concepts and it’s Impact on Thinking and Practical Applications
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Accounting profession has been survived for long time and expected to survive in future, with out basing on theory in the field of practical practice . But there are numerous problems which emerge from the practical practice, their solution needs to be based on generally accepted accounting theory. The results of the researches in this field since the beginning of the last century unfolded the difficulty of formulating theory in accounting , but possible to formulate several accounting

مجلة العلوم الاقتصادية والإدارية

المجلد 18

العدد 69

الصفحات  318-  332  

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Publication Date
Wed Jun 01 2022
Journal Name
Eurasian Chemical Communications
Characterization and synthesis of some new Schiff bases and their potential applications
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In this present work, [4,4`-(biphenyl-4,4`-diylbis(azan-1-yl-1-ylidene))bis(methan-1-yl-1-ylidene)bis(2-methoxyphenl)(A1),4,4`-(biphenyl-4,4`-diylbis(azan-1-yl-1-ylidene))bis(methan-1-yl-1-ylidene)diphenol(A2),1,1`-(biphenyl-4,4`-diylbis(azan-1-yl-1-ylidene))bis(methan-1-yl-1-ylidene) dinaphthalen-2-ol (A3)]C.S was prepared in 3.5% NaCl. Corrosion prevention at (293-323) K has been studied by using electrochemical measurements. It shows that the utilized inhibitors are of mixed type based on the polarization curves. The results indicated that the inhibition efficiency changes were used with a change according to the functional groups on the benzene ring and through the electrochemical technique. Temperature increases with corrosion current

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Publication Date
Wed Apr 01 2026
Journal Name
Journal Of The Faculty Of Medicine Baghdad
Sequencing of Catalytic Serine Protease, Linker, and Activation Peptide Domains-Coding Regions of the F9 Gene in Iraqi Hemophilia B Patients
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Background: Hemophilia B is an X-linked recessive disorder caused by mutations in the F9 gene, causing bleeding tendency predominantly in males. The mutational spectrum of the F9 gene has not been adequately studied in Iraq. Objectives: To detect the disease-causing variants of exons 6, 7, and 8 and immediate introns of F9 gene using Sanger sequencing among Iraqi hemophilia B patients and to correlate them with phenotypes. Methods: Forty Iraqi hemophilia B patients were recruited for this cross-sectional study from The Hereditary Bleeding Disorder Ward in the Children Welfare Teaching Hospital, Medical City, Baghdad, between November 2021 and April 2022 using a consecutive sampling technique. Peripheral blood samples were used for sequencin

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