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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
Wed Jan 01 2025
Journal Name
International Journal Of Advancement In Life Sciences Research
Efficiency of Eco-Friendly Surface in Removing Organic and Inorganic Pollutants from Wastewater
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Introduction: The current study investigated the use of acid-treated rice husks to remove heavy metals and organic pollutants from water containing heavy metals (R2C and Cd2) and organic pollutants (phenol and atrazine). Methods: The adsorption effect of acid-treated rice husks was compared with other adsorbents such as activated carbon, chitosan, and bentonite clay. Result: both acid-treated rice husks and activated carbon were highly efficient materials, and thus, rice husks were established as a cost-effective alternative. It was revealed that acid treatment of rice husks enhanced adsorption capacity by half, and lead removal was nearly doubled. The most effective pH value for optimizing organic pollutants and heavy metals while

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Publication Date
Fri Jul 01 2016
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
EARTH SURFACE PROCESSES AND LAND FORMS OF SOUTH WEST RAZZAZA LAKE-CENTRAL IRAQ
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    Land forms are result from interaction between lithosphere, atmosphere, hydrosphere and biosphere. Lithosphere composed of lithologic units and the main units of the study area are: limestone, marl, marley limestone, sandstone, pebbly sandstone, mudstone, claystone and secondary gypsum in addition to Quaternary sediments. Landforms of the study area can be subdivided according to their origin into many units: 1- Structural- denudational: plateau, mesas, hills, cliffs and wadis; 2- Denudational: desert pavement and mushroom rock; 3-Mass movements; 4- Solution: lake, salt marsh, piping caves; 5- Springs; 6- Fluvial: terraces, alluvial fan, infilled wadi, flood plain; 7- Drainage units; 8-Evaporational: sabkha, secondary

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Publication Date
Thu Dec 28 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Grafting of Different Monomers onto Nano Aluminum Surface and Studying Their Biological Activities
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The research includes the preparation of two nano polymer (   ,    ) through a grafted nano ceramic material (aluminum oxide      )(80 nm) by acrylic acid monomer. The latter was extended with two different ester monomers using free radical polymerization. The antibacterial activity of the prepared compounds) performed according to the agar diffusion method.  All compounds (1, 2, 3, 4, NP1, NP2) showed inhibition against bacterial

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Publication Date
Thu Sep 15 2022
Journal Name
F1000research
Comparison between the effects of two treatment regimens from GINA guidelines step 3 on quality of life and inflammatory biomarkers of pediatric asthmatic patients: an observational study
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Background: Asthma is a complicated condition characterized by chronic airway inflammation and airflow restriction, resulting in various respiratory symptoms such as shortness of breath, wheezing, coughing, and chest tightness. The research intended to evaluate and compare the clinical outcomes of two interchangeable treatment regimens administered to a group of Iraqi asthmatic children.

Methods: This observational clinical study was conducted on a sample of pediatric Iraqi asthmatic patients in the central pediatric hospital in Baghdad. The study enrolled asthmatic children with moderate persistent asthma, who a specialized physician had diagnosed. Patients had been allocated

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Publication Date
Thu Mar 16 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Kinetic Study of the Effect of Some Novel Lipid Lowering Compounds on Activities of Creatine Kinase and 3Hydroxy-3-Methyl-Glutaryl-CoA Reductase In Mice Induced Hyperlipidemia
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Hyperlipidemia is one of the most important factors leading to atherosclerosis and heart disease, therefore, this study conducted to examine the effect of two newly synthesized compounds[3-(5(ethylthio)-1,3,4-thiadiazol-2-yl)-2,3-dihydro-2-(3-nitrophenyl)benzo[1-3-e] thiazin-4-one (I) and 5(4dimethyl amino) benzylidene amino)-1,3,4-thiadiazole-2-thiol(II)] on the activities of creatine kinase(CK) and 3-hydroxy-3-methylglutaryl- CoA reductase (HMGR) in male Wister mice . Also to determine the type of inhibition of these compounds on the above enzymes .The study was carried out on sixty male Wister mice aged seven to eight weeks their weight ranged(180-200 g) . The mice were grouped as: group(1): control group (12 mice).Group(2):consisted

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Publication Date
Thu Dec 01 2016
Journal Name
Journal Of Al-nahrain University-scienc
Synthesis and Characterization of Some Anti-bacterial Active Transition Metal Complexes of N'-[2-(2-Phenyl hydrazinyl) Phenyl] Benzothiohydrazide
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Publication Date
Sat Jun 25 2022
Journal Name
International Journal Of Drug Delivery Technology
Statistical Design based on Response Surface Methodology to Optimize the Production of a Yellow Pigment by Streptomyces thinghirensis AF7
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Although its wide utilization in microbial cultures, the one factor-at-a-time method, failed to find the true optimum, this is due to the interaction between optimized parameters which is not taken into account. Therefore, in order to find the true optimum conditions, it is necessary to repeat the one factor-at-a-time method in many sequential experimental runs, which is extremely time-consuming and expensive for many variables. This work is an attempt to enhance bioactive yellow pigment production by Streptomyces thinghirensis based on a statistical design. The yellow pigment demonstrated inhibitory effects against Escherichia coli and Staphylococcus aureus and was characterized by UV-vis spectroscopy which showed lambda maximum of

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Publication Date
Mon Oct 01 2012
Journal Name
Iraqi Journal Of Physics
Study the effect of adding TiO2 nano-powder on some surface properties of TiO2 thin film prepared on stainless steel substrate
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In this research TiO2 nano-powder was prepared by a spray pyrolysis technique and then adds to the TiO2 powder with particle size (0.523 μm) in ratio (0, 5, 10, 15 at %) atomic percentage, and then deposition of the mixture on the stainless steel 316 L substrate in order to use in medical and industrial applications.
Structure properties including x-ray diffraction (XRD) and scanning electron microscope (SEM0, also some of mechanical properties and the effect of thermal annealing in different temperature have been studied. The results show that the particle size of a prepared nano-powder was 50 up to 75 nm from SEM, and the crystal structure of the powders (original and nano powder) was rutile with tetragonal cell. An improvement in

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Publication Date
Mon Aug 01 2022
Journal Name
Baghdad Science Journal
Preparation, Spectroscopy, Biological Activities and Thermodynamic Studies of New Complexes of Some Metal Ions with 2-[5-(2-Hydroxy-Phenyl)- 1,3,4-Thiadiazol-2-Ylimino]-Methyl-Naphthalen-1-Ol]
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This study describes the preparation of new series of tetra-dentate N2O2 dinuclear complexes (Cr3+, Co2+, Cu2+) of the Schiff base derived from condensation of 1-Hydroxy-naphthalene-2-carbaldehyde with 2-amino-5-(2-hydroxy-phenyl)-1,3,4-thiadiazole. The structures of the ligands were identified using IR, UV-Vis , mass,  elemental analysis and 1H-NMR techniques. All prepared complexes have been characterized by conductance measurement, magnetic susceptibility, electronic spectra, infrared spectrum, theromgravimatric analysis (TGA) and metal analysis by atomic absorption. From stoichiometry of metal to ligand and all measurements show a octahedral geometry proposed for all complexes of the (Cr3+, Co2+, Cu2+). conductivity measurement shows t

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Publication Date
Mon Aug 01 2022
Journal Name
Baghdad Science Journal
Preparation, Spectroscopy, Biological Activities and Thermodynamic Studies of New Complexes of Some Metal Ions with 2-[5-(2-Hydroxy-Phenyl)- 1,3,4-Thiadiazol-2-Ylimino]-Methyl-Naphthalen-1-Ol]
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This study describes the preparation of new series of tetra-dentate N2O2 dinuclear complexes (Cr3+, Co2+, Cu2+) of the Schiff base derived from condensation of 1-Hydroxy-naphthalene-2-carbaldehyde with 2-amino-5-(2-hydroxy-phenyl)-1,3,4-thiadiazole. The structures of the ligands were identified using IR, UV-Vis , mass,  elemental analysis and 1H-NMR techniques. All prepared complexes have been characterized by conductance measurement, magnetic susceptibility, electronic spectra, infrared spectrum, theromgravimatric analysis (TGA) and metal analysis by atomic absorption. From stoichiometry of metal to ligand and all measurements show a octahedral geometry proposed for all

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