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DFT + U and ab initio atomistic thermodynamics approache for mixed transitional metallic oxides: A case study of CoCu 2 O 3 surface terminations
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This study develops a systematic density functional theory alongside on-site Coulomb interaction correction (DFT + U) and ab initio atomistic thermodynamics approachs for ternary (or mixed transitional metal oxides), expressed in three reservoirs. As a case study, among notable multiple metal oxides, synthesized CoCu2O3 exhibits favourable properties towards applications in solar, thermal and catalytic processes. This progressive contribution applies DFT + U and atomistic thermodynamic approaches to examine the structure and relative stability of CoCu2O3 surfaces. Twenty-five surfaces along the [001], [010], [100], [011], [101], [110] and [111] low-Miller-indices, with varying surface-termination configurations were selected in this study. The results portray satisfactory geometrical parameters for bulk CoCu2O3, and a band gap of 1.25 e V. Furthermore, we clarified the stoichiometrically balanced inverted (010)CoCuO, and the non-stoichiometric (001)CuOCu, (001)CoOCo, (110)OCoO and (110)CoOCu surface terminations as the most stable configurations, out of which, the (001)CuOCu shows the optimum stability in ambient conditions. The systematic approach applied in this study should prove instrumental for the analysis of other 3-element multicomponent systems. To the best of our knowledge, the present study is the first to report DFT + U analysis to any 3-multicompnent systems with two of them requires inclusion of U treatment (i.e., f- and d- orbitals) in the electronic structure calculations.

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Publication Date
Mon Apr 01 2019
Journal Name
Biochem. Cell. Arch
Improvement the surface properties of metal valves used in agriculture engine by using CO<inf>2</inf> laser beam
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Scopus
Publication Date
Sun Aug 15 2021
Journal Name
Al-qadisiyah Journal Of Pure Science Vol.(26) Issue (special Issue Num.4) (2021) Pp. 30–33
Accounts for the groups (2, ), = 41 and 43
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Publication Date
Fri Jan 01 2021
Journal Name
Review Of International Geographical Education
Evaluating the performance of project management using network diagrams methods: A case study in the Ramadi Municipality
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This study came for the reason that some project administrations still do not follow the appropriate scientific methods that enable them to perform their work in a manner that achieves the goals for which those projects arise, in addition to exceeding the planned times and costs, so this study aims to apply the methods of network diagrams in Planning, scheduling and monitoring the project of constructing an Alzeuot intersection bridge in the city of Ramadi, as the research sample, being one of the strategic projects that are being implemented in the city of Ramadi, as well as being one of the projects that faced during its implementation Several of problems, the project problem was studied according to scientific methods through the applica

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Scopus
Publication Date
Sun Oct 01 2017
Journal Name
Journal Of Economics And Administrative Sciences
The Possibility of Applying Quality Management System ISO9001: 2008 in Station Project Al Rustumiya - A Case Study
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The research study of the possibility of the application of the quality management system under the international standard ISO ISO9001: 2008 in the station project Rustumiya wastewater treatment of the Department of SEWER BAGHDAD - Baghdad MOREALITY as the first step in the right direction towards the implementation of total quality management (TQM), and the research Find the gap between the international standard and the quality system used in the organization surveyed through the use of checklists to analyze the gap, the checklist have included (191) items distributed on five basic requirements, according to the appearance in the international standard, namely, (quality management system, management responsibility, resource man

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Publication Date
Sat Dec 02 2023
Journal Name
Journal Of Engineering
Reservoir Sedimentation Assessment Using Geospatial Technology: A case Study of Dukan Reservoir, Sulaimani Governorate, Kurdistan Region, Iraq
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The accumulation of sediment in reservoirs poses a major challenge that impacts the storage capacity, quality of water, and efficiency of hydroelectric power generation systems. Geospatial methods, including Geographic Information Systems (GIS) and Remote Sensing (RS), were used to assess Dukan Reservoir sediment quantities. Satellite and reservoir water level data from 2010 to 2022 were used for sedimentation assessment. The satellite data was used to analyze the water spread area, employing the Normalized Difference Water Index (NDWI) and Modified Normalized Difference Water Index (MNDWI) to enhance the water surface in the satellite imagery of Dukan Reservoir. The cone formula was employed to calculate the live storag

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Publication Date
Thu Dec 23 2021
Journal Name
Iraqi Journal Of Science
The Effect of Laser Heating and Overcasting Deposition on the Efficiency of Plasmonic Solar Cell with Noble Metallic Nanostructures
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     Surface plasmon resonance could  increase the efficiency of solar cells , when light  is trapped  by  the noble metallic nanoparticles arrangement at and into the silicon solar cell (SSC) surface. Pure noble metal (silver and gold) nanoparticles (NPs) have been synthesized as colloids  in de-ionized water (DW) by pulsed laser ablation (PLA) process at optimum laser fluence. Silicon solar cell with low efficiency was converted to plasmonic silicon solar cell by overcasting deposition method of silver nanoparticles on the front side of the SSC. The performance of plasmonic solar cell (PSC) was increased  due to  light trapping. Two mechanisms  were involved : inserting silver

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Publication Date
Thu Jul 01 2021
Journal Name
International Journal Of Drug Delivery Technology
Synthesis and Diagnosis of Some Derivatives of 1,2,4-Triazole-3-Dicarboxylic Acid and Study their Biological Activity
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Newly prepared derivatives of Heterocyclic of dicarboxylic acid include 1, 2, 4-Triazoledicarboxylic acid. Thiocarbohydrazine (TCH) reacts with aliphatic and aromatic dicarboxylic acids, and when these resulting compounds interact with compounds containing a group of carbonyl they result in Schiff base, which are very important in the industrial and medical fields and the acids used (oxalic acid, succinic, terephthalic) to prepare the triazole, then the reaction with Para-chlorobenzendihaide. and some physical properties were measured for these products. The biological activity of the prepared compounds has been studied, and it has been shown that they have different effects on the bacteria, compounds prepared with Fourier Transform Infrare

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Scopus
Publication Date
Sun Apr 30 2023
Journal Name
Al-kindy College Medical Journal
SARS-CoV-2 and other Coronaviruses: A matter of variations
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Since the appearance of COVID-19 disease as an epidemic and pandemic disease, many studies are performed to uncover the genetic nature of the newly discovered coronavirus with unique clinical features. The last three human coronavirus outbreaks, SARS-CoV, MERS-CoV and SARS-CoV-2 are caused by Beta-Coronaviruses. Horizontal genetic materials transfer was proven from one coronavirus to the other coronavirus of non-human origin like infectious bronchitis virus (IBV) of avian. Horizontal genetic materials transfer was also from non-corona viruses like astroviruses and equine rhinovirus (ERV-2) or from coronavirus-unrelated viruses, like influenza virus type C. However, SARS-CoV-2 is identical to SARS-CoV and MERS-CoV. Interestingly, Wuhan ci

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Publication Date
Tue Jun 01 2021
Journal Name
Political Sciences Journal
The role of elections in solidifying the process of democratization: a case study of Tunisian elections in 2019
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The electoral mechanism is remarkably clear, a political tool for institutional construction, directing political life, forming the political scene, and forming the partisan scene. This process was through the design of electoral laws, as elections in Tunisian political history represented the indicator of its slow and accelerated transformations, so The elections in Tunisia usually coincide with important political stages, accompanied by legislative or constitutional amendments in general, Islamic or secular forces have played a fundamental role in promoting the democratic experience and the principle of the peaceful transfer of power. This led to the formation of a national consensus that would help the country not enter into political

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Publication Date
Sat Oct 28 2023
Journal Name
Baghdad Science Journal
Quantum Theory of Atom in Molecules Investigation Trinuclear Ruthenium: DFT Approach
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The topological indices of the "[(µ3-2, 5-dioxyocyclohexylidene)-bis ((2-hydrido)-nonacarbonyltriruthenium]” were studied within the quantum theory of atoms in the molecule (QTAIM), clusters are
analyzed using the density functional theory (DFT). The estimated topological variables accord with prior
descriptions of comparable transition metal complexes. The Quantum Theory of Atom, in molecules
investigation of the bridging core component, Ru3H2, revealed critical binding points (chemical bonding)
between Ru (1) and Ru (2) and Ru (3). Consequently, delocalization index for this non-bonding interaction
was calculated in the core of Ru3H2, the interaction is of the (5centre–5electron) class.

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