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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
Sun Sep 25 2022
Journal Name
Research Journal Of Chemistry And Environment
Synthesis, Antioxidant ability and Docking study for new 4,4'-((2-(Aryl)-1H-benzo[d]imidazole-1,3(2H)-diyl)bis(methylene))diphenol)
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New series of 4,4'-((2-(Aryl)-1H-benzo[d]imidazole-1,3(2H)-diyl)bis(methylene))Diphenol(3a-g) was successfully synthesized from cyclization of the reduction product of bis Schiff bases (2) with aryl aldehydes bearing phenolic hydroxyl in the presence of acetic acid. The structure of these compounds was identified from FT-IR, 1H NMR, 13C NMR and EIMs. The Antioxidant capability was screened by DPPH and FRAP assays. Both assays showed antioxidant capability more than BHT as well. Compounds 3b and 3c showed antioxidant capacity slightly less than ascorbic acid. The docking study for theses compound was carried out as III DNA polymerase inhibitor. The results of docking demonstrated that the increase in hinderances around phenolic hydr

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Publication Date
Mon Jul 10 2023
Journal Name
Journal Of Engineering
3-D Map Producing for Groundwater Level using Kriging Interpolation Method
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The effect of the initial pressure upon the laminar flame speed, for a methane-air mixtures, has been detected paractically, for a wide range of equivalence ratio. In this work, a measurement system is designed in order to measure the laminar flame speed using a constant volume method with a thermocouples technique. The laminar  burning velocity is measured, by using the density ratio method. The comparison of the present work results and the previous ones show good agreement between them. This indicates that the measurements and the calculations employed in the present work are successful and precise

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Publication Date
Sun May 12 2019
Journal Name
Progress In Electromagnetics Research Letters
SOLAR MEASUREMENTS FOR 21 CM WAVELENGTH USING 3 M RADIO TELESCOPE
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Solar hydrogen line emission has been observed at the frequency of 1.42 GHz (21 cm wavelength) with 3m radio telescope installed inside the University of Baghdad campus. Several measurements related to the sun have been conducted and computed from the radio telescope spectrometer. These measurements cover the solar brightness temperature, antenna temperature, solar radio flux, and the antenna gain of the radio telescope. The results demonstrate that the maximum antenna temperature, solar brightness temperature, and solar flux density are found to be 970 K, 49600K, and 70 SFU respectively. These results show perfect correlation with recent published studies.

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Publication Date
Sat Dec 31 2022
Journal Name
Journal Of Economics And Administrative Sciences
An Evaluation of Environmental Performance According to The International Standard (ISO14001: 2015) in a Field East of Baghdad / A Case Study in the Midline Oil Company
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EMS in accordance with ISO 14001: 2015 is considered an entry point to reduce environmental impacts, especially the effects resulting from the oil industry, which is the main source of environmental pollution and waste of natural resources, since the second revision of the standard took place in September 2015. The problem of the research was manifested in the weakness in understanding the correct guidelines that must be followed in order to obtain and maintain the standard. The purpose of this research was to give a general picture of what is behind ISO14001:2015 and how it is possible to create a comprehensive base for understanding its application by seeking the gap between the actually achieved reality, standards requirements

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Publication Date
Fri Sep 01 2023
Journal Name
Biores Scientica
Type IV Flexor Digitorum Profundus Avulsion: A Case Report
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Abstract The avulsion of the flexor digitorum profundus, also known as the jersey finger, is a well-known injury that can be treated surgically. It has been classified into four types, among them type IV which involves tendon avulsion from an associated bony fragment with subsequent retraction to the palm or proximal interphalangeal joint is very rare. We present a case of type IV injury in a 45-year-old man with a pulling-on injury. The repair followed a pull-out technique (reinserting the tendon into the avulsed fragment); the entire reduction was tied over a button on the dorsal aspect of the nail and was augmented with a volar plate. The case was reported due to its rarity. We found that early surgical management of this problem greatly

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Publication Date
Wed Dec 03 2014
Journal Name
Al-kindy College Medical Journal
Limping in twenty years old male A Case Report
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Background: Osteoid osteoma(OO) is a relatively common benign skeletal neoplasm of unknown etiology that is composed of osteoid and woven bone, usually seen in adolescent and young males Although, the clinical, radiological and scintigraphic features of OO have been well described, these features may be misleading or altered in the cases of lesser trochanter of the femur which is relatively uncommon location for OO with a few number of cases reported up to date. Case Presentation: We report a case of a 20-year-old man who presented with painful limpThe pain had begun six months earlier and was made worse by walking and by exercise., with normal initial X-rays .The diagnosis was made after six months when typical Computed tomography, magneti

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Publication Date
Mon Jun 30 2014
Journal Name
Al-kindy College Medical Journal
Limping in twenty years old male A Case Report
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Background: Osteoid osteoma(OO) is a relatively common benign skeletal neoplasm of unknown etiology that is composed of osteoid and woven bone, usually seen in adolescent and young males Although, the clinical, radiological and scintigraphic features of OO have been well described, these features may be misleading or altered in the cases of lesser trochanter of the femur which is relatively uncommon location for OO with a few number of cases reported up to date.Case Presentation: We report a case of a 20-year-old man who presented with painful limpThe pain had begun six months earlier and was made worse by walking and by exercise., with normal initial X-rays .The diagnosis was made after six months when typical Computed tomography, magne

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Publication Date
Sat Dec 21 2024
Journal Name
Journal Of Surgical Case Reports
Lumbosacral posterior meningocele in adult patient: a case report
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Abstract<p>Spinal dysraphism is the incomplete fusion of the neural arch, which can be seen as an occult or open neural tube defect. Meningoceles are a form of open neural tube defect characterized by cystic dilatation of the meninges containing cerebrospinal fluid without the involvement of neural tissue. Neurosurgical intervention is necessary in the newborn period since survival in advancing ages is often impossible. Therefore, meningoceles are rarely reported in adulthood. Here, we discussed a case of a 23-year-old female who presented with a meningocele in the lumbosacral area since birth, which had not been operated on. Surgical management and intraoperative findings are also discussed.</p> ... Show More
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Publication Date
Mon Mar 15 2021
Journal Name
The Journal Of Legal And Social Sciences
Limitations on the authority of a judge in case-law ( France as a model )
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When exercising their authority in the jurisprudence, judges are subject to a set of restrictions that they must adhere to, as they do not want their jurisprudence to be accepted and welcomed by law practitioners in general, and legal scholars in particular, and in contrast to it, the arrows of criticism and defamation will extend to that jurisprudence, and then they will have to reverse them . Perhaps the most important of those restrictions imposed on judges is their observance of justice between the parties to the lawsuit through their lack of bias for one of the parties at the expense of the other, in addition to their observance of public order and public morals, as well as their observance of the legal texts that they work under its u

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Publication Date
Mon Jul 24 2023
Journal Name
Pollution Research
THERMODYNAMIC AND KINETIC STUDY OF ADSORPTION OF THE AZO DYE FROM AQUEOUS SOLUTION ON THE SURFACE OF IRAQI FLINT
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EM International

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