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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
Thu Mar 30 2023
Journal Name
F1000research
In-depth assessment of Iraqi physicians' adherence to treatment guidelines for different diseases: a qualitative study
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Background: In healthcare settings, specialists from different fields may follow the most well-known, reliable, and easy-to-understand medical guidelines. This study aimed to determine Iraqi physicians' adherence to treatment guidelines, to specify which treatment guidelines are utilized for each disease and identify their barriers to follow the guidelines.

Methods: This was qualitative study including face-to-face and virtual semi-structured interviews with specialist physicians from different disciplines. The interviews were conducted between December 2021 and May 2022 in Kirkuk province, Iraq. The qualitative data generated through i

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Publication Date
Wed Dec 15 2021
Journal Name
Nasaq
A Corpus-Based Approach to the Study of Vocabulary in English Textbooks for Iraqi Intermediate Schools
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Learning the vocabulary of a language has great impact on acquiring that language. Many scholars in the field of language learning emphasize the importance of vocabulary as part of the learner's communicative competence, considering it the heart of language. One of the best methods of learning vocabulary is to focus on those words of high frequency. The present article is a corpus based approach to the study of vocabulary whereby the research data are analyzed quantitatively using the software program "AntWordprofiler". This program analyses new input research data in terms of already stored reliable corpora. The aim of this article is to find out whether the vocabularies used in the English textbook for Intermediate Schools in Iraq are con

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Publication Date
Mon Jun 30 2008
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
The Relationships between the Physical and Chemical Properties of Narrow Fractions Distilled From Mixed Kirkuk and Sharki-Baghdad Crude Oils
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Mixed Kirkuk and Sharki-Baghdad crude oils were distilled into narrow fractions. The range of these narrow fractions were 10oC, starting from IBP to 350oC. The total distillates from mixed Kirkuk and Sharki-Baghdad crude oils were 58.25 vol % and 44.65 vol %, respectively.The hydrocarbons compositions (paraffin, naphthene, aromatic) in light fractions starting from IBP to 250oC were determined by using PONA analysis method. The results show that the paraffin content decreases with increasing mid percent boiling point of the fraction, while the naphthene, and aromatic increase with the increase of mid percent boiling point of mixed Kirkuk and Sharki-Baghdad crude oils. Three groups of empirical equations were developed for the prediction

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Publication Date
Thu Nov 08 2018
Journal Name
Iraqi National Journal Of Nursing Specialties
The effect of disinfectants on the surface quality of irreversible hydrocolloid impression material and gypsum cast
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Objective: To evaluate the changes in the surface quality of irreversible hydrocolloid impression material
hydrogum following disinfection with 0.525% sodium hypochlorite, 0.2% Chlorehexidine Gluconate, and 4%
Povidone Iodine.
Methodology: Forty specimens of alginate impression materials hydrogum were fabricated according to the
ISO 1563 and were divided into four groups according to the method of solution dipping: group 1: Dip in
0.525% sodium hypochlorite, group 2: Dip in 0.2% chlorhexidine gluconate, Group 3: Dip in 4% Povidone Iodine,
Group 4: No treatment with any solution (control group). Then the specimens were poured in type II stone.
Surface detail was determined using a stainless steel block in accordance w

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Publication Date
Sun Sep 01 2019
Journal Name
Baghdad Science Journal
Studies on Surface Morphology and Electrical Conductivity of PS Thin Films in Presence of Divalent Complexes
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       Optical properties and surface morphology of pure and doped Polystyrene films with different divalent metals of Zn, Cu and Sn and one concentration percentage have been studied. Measurements of UV-Vis spectrophotometer and AFM spectroscopy were determined. The absorbance, transmittance and reflectance spectrums were used to study different optical parameters such as absorption coefficient, refractive index, extinction coefficient and energy gap in the wavelengths rang 200-800nm. These parameters have increased in the presence of the metals. The change in the calculated values of energy gaps with doping metals content has been investigated in terms of PS matrix structural modification. The value of opt

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Publication Date
Wed Sep 14 2016
Journal Name
Journal Of Baghdad College Of Dentistry
Effect of Mouth Rinses on Surface Roughness of Two Methacrylate-Based and Siloraine-Based Composite Resins
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Background: Various fluids in the oral environment can affect the surface roughness of resin composites. This in vitro study was conducted to determine the influence of the mouth rinses on surface roughness of two methacrylate-based resin (nanofilled and packable composite) and siloraine-based resin composites.

Materials and methods: Disc-shaped specimens (12 mm in diameter and 2mm in height) were prepared from three types of composi

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Crossref
Publication Date
Fri Aug 10 2018
Journal Name
Ceramics International
Application of zirconia surface coating to improve fracture resistance and stress distribution of zirconia ceramic restorations
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Zirconia ceramic restoration (ZCR) has a higher fracture incidence rate than metal ceramic restoration. Different surface treatments were used to improve fracture performance of ZCR such as grit blasting (GB) by aluminium oxide powder. This type of surface treatment generate residual stresses on veneering ceramic causing crack initiation and ending with a fracture. In order to overcome the stress generated by GB, zirconia surface coating is used as a surface treatment to improve fracture resistance and to accommodate stresses along the ZCR layers. Fifty zirconia ceramic crowns were fabricated and divided according to the type of surface treatment into three groups; the first group is (ZG), involving 20 cores were coated with a mixture of pa

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Scopus
Publication Date
Fri Dec 15 2023
Journal Name
Journal Of Baghdad College Of Dentistry
Effect of tea tree oil on candida adherence and surface roughness of heat cure acrylic resin
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Background: Denture cleansing was an important step that could prevent the spread of infection and improve a patient's health, the durability of the dentures, and the overall quality of life; therefore, it was necessary to choose a suitable cleanser that, in addition to being effective, did not have an unfavorable effect on the qualities of the denture base resin itself when used for an extended period. For this purpose, this study aimed to evaluate the effect of tea tree oil (TTO) on Candida albicans adhesion and the surface roughness property of poly(methyl methacrylate) denture material after immersion in TTO. Methods: A total of 55 heat-cured acrylic resin specimens were used for C. albicans adherence and surface roughness tests. The

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Publication Date
Thu Apr 06 2017
Journal Name
Chalcogenide Letters
CdS/PMMA-based inorganic/organic heterojunction for H<sub>2</sub>S gas sensing
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The performance of H2S sensor based on poly methyl methacrylate (PMMA)-CdS nanocomposite fabricated by spray pyrolysis technique has been reported. XRD pattern diffraction peaks of nano CdS has been indexed to the hexagonally wurtzite structured The nanocomposite exhibits semiconducting behavior with optical energy gap of4.06eV.SEM morphology appears almost tubes like with CdS/PMMA network. That means the addition of CdS to polymer increases the roughness in the film and provides high surface to volume ratio, which helps gas molecule to adsorb on these tubes. The resistance of PMMA-CdS nanocomposite showed a considerable change when exposed to H2S gas. Fast response time to detect H2S gas was achieved by using PMMA-CdS thin film sensor. The

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Publication Date
Thu Aug 31 2017
Journal Name
Available At Ssrn 3030385
Synthesis, Spectral Studies And Antimicrobial Activity Of Mixed Ligand Complexes Of Cephalexin And Dimethylglyoxime With Some First Row Transition Metal Ions
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In this paper ,six new mixed metal ligand complexes are reported with Cephalexin (Ceph.H)as a primary ligand and Dimethylglyoxime (DMG) as secondary ligand with metal Chloride [MCl2 .nH2O. M=Mn(II),Co(II),Cu(II),Ni(II) and Zn(II),n=0-6] ,CrCl3.6H2O.The complexes are of (1:1:1)(Metal:Ligand: Ligand) Stoichiometry.The structures of these complexes are confirmed by using FT-IR and UV- electronic spectroscopies, magnetic moments, melting points, molar conductivity measurements and the metal % analysis revealed that the complexes analyze indicates a four coordinated as (A)=[M(HDMG) (Ceph)] .M=[Ni(II)and Zn(II).Six coordinated as (B) = K2[M(DMG)(CePh)(H2O)]. M= Mn (II),Co(II) and Cu(II) and (C)=[Cr(DMG)(Ceph)]Cl2. Interestingly, the in-vitro anti

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