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HOMO-LUMO Energies and Geometrical Structures Effecton Corrosion Inhibition for Organic Compounds Predict by DFT and PM3 Methods
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A theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P). Benzimidazole derivative (oxo(4- ((phenylcarbamothioyl) carbamoyl)phenyl) ammonio) oxonium (4NBP) and thiourea derivative 2-((4- bromobenzyl)thio) -1H-benzo[d] imidazole (2SB) were used as corrosion inhibitors and an essential quantum chemical parameters correlated with inhibition efficiency, EHOMO (highest occupied molecular orbital energy) and ELUMO (lowest molecular orbital energy). Other parameters are also studied like energy gap [ΔE (HOMO-LUMO)], electron affinity (EA), hardness (Δ), dipole moment (μ), softness (S), ionization potential (IE), absolute electron negativity (χ), and global electrophilicity index (ω) respectively. Mulliken population was also essential to determine a local reactivity by indicating reactive centers and identifyinga potential nucleophilic and electrophilic attacks sites. The adsorption of compounds is also discussedwith the bonds length, the angles, and tetrahedral of molecules. The 2SB best from 4NBP as corrosion inhibitors according to theoretical and experimental proving.Predicated.

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Publication Date
Fri Apr 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
Comparing Bayes Estimators With others , for scale parameter and Reliability function of two parameters Frechet distribution
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Publication Date
Fri Aug 21 2009
Journal Name
Arab J Geosci
Mineralogical, geochemical, and geotechnical evaluation of Al-Sowera soil for the building brick industry in Iraq
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The raw material soil of Al-Sowera factory quarry (quarry soil and mixture) used for building brick industry was tested mineralogically, geochemically and geotechnically. Mineral components of soil are characterized by Clay minerals (Palygoriskite and chlorite) and nonclay minerals like calcite, quratz, feldspar, gypsum and halite. The raw material is deficient in SiO2, Al2O3, K2O, Fe2O3 and MgO, while enriched in CaO. Loss on ignition and Na2O are in suitable level and appear to be concordant with the standard. Grain size analyses show that the decreasing sand and clay, and increasing silt ratio in both quarry soil and mixture caused decreasing in strength of brick during molding and after firing. The quarry soil is characterized by high p

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Publication Date
Fri Oct 01 2021
Journal Name
International Journal Of Drug Delivery Technology
Formulation and In-vitro Evaluation of Thermosensitive Ciprofloxacin HCL In-situ Gel for Local Nasal Infection
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Publication Date
Fri Jul 26 2013
Journal Name
Environmental Geochemistry And Health
Assessment of sulfurous springs in the west of Iraq for balneotherapy, drinking, irrigation and aquaculture purposes
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Publication Date
Thu Aug 04 2022
Journal Name
Contemporary Nurse
ICU nurses’ safety performance related to respect for safety and management commitment: A cross-sectional study
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Publication Date
Sat Dec 31 2022
Journal Name
Journal Of Economics And Administrative Sciences
Comparison of Robust Circular S and Circular Least Squares Estimators for Circular Regression Model using Simulation
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In this paper, the Monte-Carlo simulation method was used to compare the robust circular S estimator with the circular Least squares method in the case of no outlier data and in the case of the presence of an outlier in the data through two trends, the first is contaminant with high inflection points that represents contaminant in the circular independent variable, and the second the contaminant in the vertical variable that represents the circular dependent variable using three comparison criteria, the median standard error (Median SE), the median of the mean squares of error (Median MSE), and the median of the mean cosines of the circular residuals (Median A(k)). It was concluded that the method of least squares is better than the

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Publication Date
Tue Jan 01 2019
Journal Name
Indian Journal Of Public Health Research & Development
Anticardiolipin Antibodies in Comparison to B-HCG Titer and Serum Progesterone as Indicator for Ectopic Pregnancies
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Publication Date
Sun Dec 07 2014
Journal Name
Baghdad Science Journal
Calculation of Radial Density Distribution Function for main orbital of Carbon atom and Carbon like ions
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Radial density distribution function of one particle D(r1) was calculated for main orbital of carbon atom and carbon like ions (N+ and B- ) by using the Partitioning technique .The results presented for K and L shells for the Carbon atom and negative ion of Boron and positive ion for nitrogen ion . We observed that as atomic number increases the probability of existence of electrons near the nucleus increases and the maximum of the location r1 decreases. In this research the Hartree-fock wavefunctions have been computed using Mathcad computer software .

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Publication Date
Fri Aug 28 2020
Journal Name
Iraqi Journal Of Science
Callus Induction and Shoot Formation for Mexican Red Bean (Phaseolus vulgaris L.) Pinto Cultivar in Vitro
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The current study aimed to adopt a method for inducing callus cells and regenerating the important common red bean using different types of growth regulators such as N6-benzylaminopurine (BAP), Naphthalene acetic acid (NAA), and Thidiazuron (TDZ). Different types of common bean pinto cultivar explants, such as internodes, cotyledons and roots, were inoculated on Murashige and Skoog medium (MS) provided with different combinations of plant growth regulators, including 1- BAP (5 mg/l) 2-BAP (4.5 mg/l) NAA (0.5 mg/l), 3- BAP (4.5 mg/l), and TDZ (0.1mg/l). Callus was initiated on MS culture medium supplied with 5 mg/l BAP for all explants (internodes, cotyledons, and roots) at 50, 20, and 10% respectively, while adding NAA with 0.5mg/l showed

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Publication Date
Wed Aug 27 2025
Journal Name
Al-nahrain Journal For Engineering Sciences
The Effect of Magnetic Abrasive Finishing on the Flat Surface for Ferromagnetic and non-Ferromagnetic materials
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Magnetic Abrasive Finishing (MAF) is an advanced finishing method, which improves the quality of surfaces and performance of the products. The finishing technology for flat surfaces by MAF method is very economical in manufacturing fields an electromagnetic inductor was designed and manufactured for flat surface finishing formed in vertical milling machine. Magnetic abrasive powder was also produced under controlled condition. There are various parameters, such as the coil current, working gap, the volume of powder portion and feed rate, that are known to have a large impact on surface quality. This paper describes how Taguchi design of experiments is applied to find out important parameters influencing the surface quality generated during

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