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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
Fri Jan 20 2023
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis, Spectroscopic, and Biological Activity Study for New Complexes of Some Metal Ions with Schiff Bases Derived From 2-Hydroxy Naphthaldehyde with 2-amine benzhydrazide
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This study describes the preparation of tetradentate Schiff base derived from the condensation of 2-Hydroxy naphthaldehyde with 2-amine benzhydrazide and the synthesis of new complexes series with a good yield.The prepared ligand was characterized using a microanalysis technique, UV-visible, FT-IR, nuclear magnetic resonance 1H-NMR, mass spectrometry, thermal gravimetric analysis TGA, and the addition of conductivity measurement and magnetic moment of complexes. The invitro antimicrobial activity of the prepared compounds was tested against  Gram-negative Klebsiella pneumonia, Gram-positive Staphylococcus aureu, and Candida albicans by the agar well diffusion method. The spectroscopy and measurement studies showed that the li

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Publication Date
Thu Dec 01 2022
Journal Name
Baghdad Science Journal
Synthesis, Spectral Identification, Antibacterial Evaluationand Theoretical Study of Co, Fe, Rh and Pd Complexes for 2-benzoylthiobenzimidazol
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A new novel series of metalcomplexes are prepared from reactions between 2-benzoylthio- benzimidazole (L) with metal salts of Co (II) , Fe(III) and Rh (III) , while Pd(II) complex was obtained by mixing ligandsof 2-benzoylthiobenzimidazole (L) as primary ligand and bipyridine (L/)as secondary ligand as well as palladium chloride as metal salt in an ethanoic medium. The geometry of these compounds were identified using C.H.N.microanalysis, Ultraviolet–visible, Fourier transforms infrared, magnetic susceptibility, molar conductivity and flame atomic absorption (A.A). From the dataobtained by these spectral analyses, the molecular structures for Rh and Fe complexes were proposed to be octahedral geometry. A square planar const

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Publication Date
Thu Oct 01 2009
Journal Name
Iraqi Journal Of Physics
The Structural and Optical Properties of Hydrogenated and Nitrogenated a-Si0.1Ge0.9 and a-Si0.1Ge0.9:3% B Thin Films
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It is shown that pure and 3% boron doped a-Si0.1Ge0.9:H and a-Si0.1Ge0.9:N thin films
could be prepared by flash evaporation processes. The hydrogenation and nitrogenation
are very successful in situ after depositing the films. The FT-IR analysis gave all the
known absorbing bonds of hydrogen and nitrogen with Si and Ge.
Our data showed a considerable effect of annealing temperature on the structural and
optical properties of the prepared films. The optical energy gap (Eopt.) of a-Si0.1Ge0.9
samples showed to have significant increase with annealing temperature (Ta) also the
refractive index and the real part of dielectric constant increases with Ta, however the
extinction coefficient and imaginary part of dielect

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Publication Date
Sun Dec 01 2019
Journal Name
Journal Of Economics And Administrative Sciences
Evaluation of waste sorting and recycling laboratory in Mahmudiya (case study)
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The daily practices of humans produce various types of waste, which are a threat to the health and environment surrounding it, especially after the increase in quantities as a result of population growth and technological development, and here came the need for recycling solid waste as one of the modern concepts that achieve environmental benefits, The aim of the research is to evaluate the project of sorting and recycling of solid waste in the district of Mahmoudiya and whether its work is sustainable ,Conforming to modern standards, using standard checklists to determine the gap between the current laboratory reality and the requirements of those standards , Using the case study methodology as the most appropriate approach

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Publication Date
Tue May 01 2018
Journal Name
Journal Of Physics: Conference Series
Performance of Case-Based Reasoning Retrieval Using Classification Based on Associations versus Jcolibri and FreeCBR: A Further Validation Study
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Publication Date
Tue Dec 01 2015
Journal Name
Journal Of Engineering
Civilizations and Environmental Particulars of Place in Islamic Holy Thresholds in Iraq (Alkadhumain Holy Threshold as a case study)
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Islamic shrines architecture is one of the Islamic Architectural building types. It is called (Thresholds); (Atabat) in Arabic. Thoroughbred throughout the Islamic world from the east to west. In addition, it carries the style features and peculiarities of uniqueness from the rest of the types of Islamic architecture. By virtue of the particularity of its function as tomb for important person in Islamic history. Islamic shrines architecture has grown and evolved in started from the small shrines, and then taken to widen with the evolution of time in line with the value of the event and the rituals associated with it. Some of them to became centers of large cities of the largest in many parts of the Islamic world.

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Publication Date
Wed Jul 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Automation in architecture and its effect on the regeneration of traditional buildings: Al-Shawi House as a case study
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Abstract<p>The increased applications of technology in the field of architecture, especially digital technology and aspects of automation, have made a major impact on various aspects of local architecture, especially the traditional ones. As these technologies have succeeded in integrating many technological applications in many traditional and heritage buildings and taking them to more complex uses. And included in it characteristics that were not contained, therefore the research problem was concentrated in the absence of a holistic view of the role of the aspects of automation as a technological and design effect and its mutual effects on traditional buildings (especially the traditional Bagh</p> ... Show More
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Publication Date
Tue Oct 01 2019
Journal Name
2019 12th International Conference On Developments In Esystems Engineering (dese)
Roadway Deterioration Prediction Using Markov Chain Modeling (Wasit Governorate/ Iraq as a Case Study)
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Publication Date
Fri Jun 16 2023
Journal Name
Journal Of Humanities And Social Sciences Researches
The Role and Importance of Electronic Automation in Banking Service Development: A Case Study of the Commercial Bank of Iraq
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Electronic banking services appeared as a result of laying the foundations for the application of electronic automation in the banking field, and despite the clear expansion in its adoption and implementation as an inevitable necessity imposed by international and national developments, its application was not ideal according to the level that was expected to occur after the abandonment of traditional banking services, which produced some risks Which is evident in the absence of a legal system, whether at the level of proving and authoritative electronic banking services such as electronic signature, Or at the level of protecting the confidentiality of these services and ensuring that they are not exp

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Publication Date
Sun Jun 30 2002
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Determination of Surface Diffusion Coefficient for Adsorption Process
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