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Ab initio study of structural, mechanical and electronic properties of 3d transitional metal carbide in cubic rocksalt (rs), zincblende (zb), and cesium chloride (cc) structures by using LDA and GGA Approximation
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This study rigorously investigates three 3d transition metal carbide (TMC) structures via LDA and GGA approximations. It examines cohesive energy (Ecoh), Vickers hardness (Hv), mechanical stability, and electronic properties. Notably, most 3d TMCs exhibit higher cohesive energy than nitrides, and rs-TiC demonstrates a Vickers hardness of 25.66 GPa, outperforming its nitride counterpart. The study employs theoretical calculations to expedite research, revealing mechanical stability in CrC and MnC (GGA) and CrC (LDA in cc structure), while all 3d TMCs in rs and seven in zb structures show stability. Charge transfer and bonding analysis reveal enhanced covalency along the series, influenced by the interplay between p orbitals of carbon and d orbitals of the metal. Most 3d TMCs exhibit metallic properties, excluding zb-TiC and zb-FeC in all phases. An inverse correlation between elastic constant C44 and electronic states near the Fermi level (EF) emerges, guiding applications and design. This study efficiently uncovers 3d TMC properties, offering insights for applications and design.

Publication Date
Thu Jan 01 2026
Journal Name
Journal Of The Iranian Chemical Society
Synthesis, characterization and evaluating their activity as antioxidants and anticancer of new metal ion complexes with new Azo dye
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Publication Date
Thu Jan 01 2026
Journal Name
Journal Of The Iranian Chemical Society
Synthesis, characterization and evaluating their activity as antioxidants and anticancer of new metal ion complexes with new Azo dye
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This paper presents a new Azo dye that was prepared from the reaction of the Benzene-1,2-diamine and 1-(2,4,6-Trihydroxy-phenyl)-ethanone, Azo dye was used to prepare a new series of complexes with general formula: [Co2(H4L) Cl2(H2O)4] and [M2(H4L)Cl4(H2O)2] (M= Cr+3, Fe+3,Rh+3 and Ru+3). The prepared materials were different measurements including to infrared, ultraviolet-visible, and mass spectrometry, as well as thermo gravimetric analysis, differential calorimetry, and elemental analysis. Conductivity, magnetic susceptibility, metal content, and chlorine content of the complexes were also assessed. The complexes prepared from the dye were used to determine their ability to inhibit free radicals by measuring their antioxidant capacity us

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Publication Date
Sat Jan 01 2011
Journal Name
مجلة الانبار للعلوم الزراعية
Effect of urea and superphosphate fertilizers and it's their interaction in some chemical properties of wheat grain ( Triticum aestivum L.)
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An experiment was carried out by using post in kalar horticulture Station/Sulaimania province on soil taked from once region sields during growing season of 2008-2009. The objective was to study adding increasing levels of urea fertilizer which is (0.0, 0.20, 0.40, 0.80) gm/Pot and superphosphate fertilizer which is (0.0, 0.24, 0.48) gm/pot in some chemical properties of grain for wheat IPA 95. This experiment was carried out by completely randomized design (CR D) with three replications. Results in dictated of clear increase in all the studied characteristics (concentration for each nitrogen, phosphorus and potassium and carbohydrate percentage with increasing levels of fertilizers).

Publication Date
Sun Mar 06 2011
Journal Name
Baghdad Science Journal
Studying of the optical properties of poly (vinyl alcohol) films using Aluminum sulphate as additive by measuring allowed direct transition energy gap
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The change in the optical band gap and optical activation energy have been investigated for pure Poly (vinyl alcohol)and Poly (vinyl alcohol) doped with Aluminum sulphate to proper films from their optical absorption spectra. The absorption spectra were measured in the wave range from (200-700) nm at temperature range (25-140) 0C. The optical band gap (Eg) for allowed direct transition decrease with increase the concentration of Aluminum sulphate. The optical activation energy for allowed direct transition band gap was evaluated using Urbach- edges method. It was found that ?E increases with increasing the concentration of Al2 (SO4)3 and decreases when temperature increases.

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Publication Date
Sun Oct 15 2023
Journal Name
Sumer 3
Treatment of shallow and deep white spot lesions with three different mouthwashes evaluated by laser fluorescence (an in vitro study)
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This research aims to find how three different types of mouthwashes affect the depth of artificial white spot lesions. Teeth with various depths of white spot lesions were immersed in either splat mouthwash, Biorepair mouthwash, Sensodyne mouthwash, or artificial saliva (control)twice daily for one minute for 4 weeks and 8 weeks at 37°C. After this immersion procedure, lesion depth was measured using a diagnosed pen score. A one-way analysis of variance, Dunnett T3 and Tukey's post hoc α = .05 were used to analyze the testing data. Splat mouthwash enhanced the WSL remineralization and made the lowest ΔF compared with other mouthwashes in shallow and deep enamel after 4 and 8 weeks of treatment. In the repair groups, after 4 weeks

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Publication Date
Wed Sep 01 2021
Journal Name
Baghdad Science Journal
Biochemical and Histological Study of Aminoacylase-1 Purified from Amniotic Fluid in Rats with Oxidative Stress Induced by Lead Acetate
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This work involves separating and studying the aminoacylase-1 (ACY1) of amniotic fluid from healthy pregnant, mainly one peak with higher activity has been isolated by DEAE-Cellulose ion exchange from the proteinous supernatant produced by deposition of proteins using ammonium sulfate  (65%) after dialysis. The purification folds reaching to 19 folds also gave one protein peak when injected into the gel filtration column, a high ACY1 purity was obtained, with 38 folds of purification. It was found that the molecular weight of the isolated ACY1 was up to 46698 Dalton when using gel chromatography technique.The effect of ACY1 isolate was studied on rats with oxidative stress caused by lead acetate(LA) at 40 mg / kg body weight and compare

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Publication Date
Sat Dec 01 2018
Journal Name
Journal Of Energy Storage
Multiple-segment metal foam application in the shell-and-tube PCM thermal energy storage system
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Publication Date
Mon Aug 01 2022
Journal Name
Inorganic Chemistry Communications
Study the application of new type green corrosion inhibitors for iron metal
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Density functional theory (DFT) calculations were used to evaluate the capability of Glutamine (Gln) and its derivative chemicals as inhibitors for the anti-corrosive behavior of iron. The current work is devoted to scrutinizing reactivity descriptors (both local and global) of Gln, two states of neutral and protonated. Also, the change of Gln upon the incorporation into dipeptides was investigated. Since the number of reaction centers has increased, an enhancement in dipeptides’ inhibitory effect was observed. Thus, the adsorption of small-scale peptides and glutamine amino acids on Fe surfaces (1 1 1) was performed, and characteristics such as adsorption energies and the configuration with the highest stability and lowest energy were ca

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Publication Date
Sat Jun 20 2020
Journal Name
Neuroquantology
Study of Charge Flow Coefficient Au Metal with a - NPD Molecule Dye
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The coefficient of charge transfer at heterogeneous devices of Au metal with a well-known dyeis investigations using quantum model.Four different solvent are used to estimation the effective transition energy. The potential barrier at interface of Au and dye has been determined using effective transition energy and difference between the Fermi energy of Au metal and ionization energy of dye. A possible transfer mechanism cross the potential barrier dyeand coupling strength interaction between the electronic levels in systems of Au and is discussed.Differentdata of effective transition energy and potential barrier calculations suggest that solvent is more suitable to binds Au with dye.

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Publication Date
Mon Apr 04 2022
Journal Name
Journal Of Educational And Psychological Researches
The Effectiveness of Electronic System Based on Cloud Computing to Develop Electronic Tasks for Students of the University of Mosul
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The present research aims to design an electronic system based on cloud computing to develop electronic tasks for students of the University of Mosul. Achieving this goal required designing an electronic system that includes all theoretical information, applied procedures, instructions, orders for computer programs, and identifying its effectiveness in developing Electronic tasks for students of the University of Mosul. Accordingly, the researchers formulated three hypotheses related to the cognitive and performance aspects of the electronic tasks. To verify the research hypotheses, a sample of (91) students is intentionally chosen from the research community, represented by the students of the college of education for humanities and col

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