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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 Dec 31 2021
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
GEOMETRY OPTIMIZATION OF COUPLING ALLIN -METFORMIN USING DFT/B3LYP MOLECULAR MODELLING TECHNIQUE: GEOMETRY OPTIMIZATION OF COUPLING ALLIN -METFORMIN USING DFT/B3LYP MOLECULAR MODELLING TECHNIQUE
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This researchpaper includes the incorporation of Alliin at various energy levels and angles 

With Metformin using Gaussian 09 and Gaussian view 06. Two computers were used in this work. Samples were generated to draw, integrate, simulate and measure the value of the potential energy surface by means of which the lowest energy value was (-1227.408au). The best correlation compound was achieved between Alliin and Metformin through the low energy values where the best place for metformin to b

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Publication Date
Wed Sep 01 2021
Journal Name
Computers And Concrete
Improving the seismic performance of reinforced concrete frames using an innovative metallic-shear damper
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Publication Date
Sun Jun 01 2014
Journal Name
Baghdad Science Journal
Preparation, Characterization & Biological activity for Some Iron(II) Complexes Containing Mixed Ligands (Benzilazine & Semicarbazone) & Study of Laser Effect on Them
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The research included preparation of new iron(II) complexes with mixed ligands including benzilazine(BA) and semicarbazone ligands {benzilsemicarbazone- BSCH or benzilbis(semicarba-zone)- BBSCH2 or salicylaldehydesemicarbazone- SSCH2 or benzoinsemicarbazone- B'SCH2}.by classical and microwave methods. The resulted complexes have been characterized using chemical and physical methods. The study suggested that the above ligands form ionic complexes having formulae [Fe(SCHi)(BA)(Cl)m](Cl)2-m {where SCH, BSCH, BBSCH2, SSCH¬2 or B'SCH2 ligands; m=1 or 2}. Hexacoordinated mononuclear complexes have been investigated by this study and having octahedral geometries. The effect of laser ray type visible region have been studied on solid ligands and

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Publication Date
Sun Oct 11 2026
Journal Name
Journal Of Engineering
Correction Procedure for the Determination of Soil Specific Surface
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Publication Date
Thu Jan 01 2026
Journal Name
Current Chemistry Letters
Using zooplankton as bioindicators for water quality assessment in the euphrates river: A case study from Babylon province, Iraq with advanced ecological applications
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Using zooplankton as bioindicators, this study evaluates the ecological condition of the Euphrates River in Iraq's Babylon Province. Site 1 (North Hillah, next to the old Babylon ruins), Site 2 (Hillah city center), Site 3 (South Hillah, close to Al-Mahaweel), and Site 4 (near Al-Kifl town) were the four monitoring locations chosen along the river. The highest and lowest averages of the measured physical and chemical factors indicate temperature (25.1°-29.4°), pH (7.2-7.9), electrical conductivity (EC) (940 µS/cm-1241µS/cm), total dissolved solids TDS (591 mg/L-789mg/L), dissolved oxygen (DO) (5.6 mg/ l-7.1 mg/L), biological oxygen demand (BOD5) (2.4mg/L-4.2 mg/L), nitrate (1.3 mg/L–3.2 mg/L), nitrite (0.04 mg/L–0.13 mg/L),

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Publication Date
Tue Aug 01 2023
Journal Name
Baghdad Science Journal
Spectrophotometric Determination of Micro Amount of Chromium (III) Using Sodium 4-((4,5-diphenyl-imidazol-2-yl)diazenyl)-3-hydroxynaphthalene-1-sulfonate in the Presence of Surfactant, Study of Thermodynamic Functions and Their Analytical Applications
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          Using sodium4-((4,5-diphenyl-imidazol-2-yl)diazenyl)-3-hydroxynaphthalene-1-sulfonate (SDPIHN) as a chromogenic reagent in presence of non-ionic surfactant (Triton x-100) to estimate the chromium(III)  ion if the wavelength of this reagent 463 nm to form a dark greenish-brown complex in wavelength 586 nm at pH=10,the complex was stable for longer than 24 hours. Beer's low, molar absorptivity 0.244×104L.mol-1.cm-1, and Sandal's sensitivity 0.021 µg/cm2 are all observed in the concentration range 1-11 µg/mL. The limits of detection (LOD) and limit of quantification (LOQ), respectively, were 0.117 µg/mL and 0.385µg/mL. (mole ratio technique, job's method) were employed to

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Publication Date
Tue May 05 2026
Journal Name
Journal Of Pioneering Medical Sciences
Clinical and Biochemical Indicators Associated with Impaired Kidney Function in Children with Type 1 Diabetes: A Case-Control Study.
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Background: Kidney failure is the leading cause of early death for diabetic patients and is regarded as the most dangerous consequence of the disease. This can only be reversed through early detection and intervention. The incidence of type 1 diabetes, which comprises 5-10 per cent of all diabetic diseases, is rising across the globe with a rate of 15 per 100,000 people per year. Methods: 90 samples were collected and used in this study. Thirty healthy children served as controls (aged 5-15 years), 30 patients with Type 1 Diabetes Mellitus (T1DM, aged 5-15 years) and 30 patients with type 1 diabetic nephropathy (DN), aged 5-20 years). Results: highly significant increase in Urea and Creatinine levels when compared control with DN al

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Publication Date
Thu Jan 02 2020
Journal Name
Journal Of Research In Medical And Dental Science
Assessment of Surface Roughness and Surface Wettability of Laser Structuring Commercial Pure Titanium
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Aim: To evaluate the commercial pure titanium disks that structuring by laser in two design (dot and groove) each one with three different laser scan (5, 15 and 25) and comparing with titanium surface that not subjected to any surface structuring (control) through measuring the wettability test and surface roughness test. Materials and methods: Structuring on the surface of the commercial pure titanium (CP Ti) disks was performed via using fiber laser CNC machine in two design (dot and groove) in three different laser scans (5, 15 and 25), then the structuring disks analyzed with the control group by atomic force microscope and water contact angle test. Results: The results of this study showed that the surface roughness and the wettability

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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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Publication Date
Wed Jul 01 2020
Journal Name
Campos En Ciencias Sociales
Leadership and Post-Conflict State Rebuilding: Iraq after 2003 Case Study
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The Iraqi political and social arena has been characterized, subjectively and objectively, by the weakness of leadership building. This has led to a leadership crisis, which is reflected in the quality of the outcome of the process of rebuilding the state in Iraq. Thus, this building process has lacked the simplest requirements and conditions of success. It has suffered from a major and obvious failure: the situation in Iraq has raised conflict leaders, not constructive leaders, and this confirms the existence of a cultural crisis in the production of conscious, aware leadership compatible with democratic action. The weakness of leadership in Iraq is reflected in a series of ongoing crises that require radical solutions in accordance with l

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