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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
Mon Jun 01 2009
Journal Name
Journal Of Economics And Administrative Sciences
Using the Box Jenkins models to predict Iraq's cement production and to demonstrate its adequacy under future construction projects
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تعد صناعة السمنت في العراق من اقدم الصناعات الحديثة واكثرها تطورا وتقدما ومن اقواها تاثيرا في الاقتصاد القومي. واذ توفر في صناعة السمنت العراقي كافة المستلزمات الناجحة من حيث توفر المواد الاولية والخبرات الفنية والتقنية واسواق ثابتة وراسخة محليا وعالميا فقد كان من المفروض ان يتم التوسع في هذه الصناعة، وان التخطيط لهذه الصناعة امرا ضروريا خاصة وان مادة السمنت هي احدى اهم المواد الرئيسة التي يؤثر توفره

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Publication Date
Tue Jan 01 2019
Journal Name
Energy Procedia
The relationship of Nuclear Decay Methods (alpha and beta) Particles with the Nuclear Deformation for Nuclei inUranium-238 and Thorium -232 Series
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Publication Date
Wed Jan 30 2019
Journal Name
Journal Of The College Of Education For Women
Establishment of method and the development of the teaching methods in the late abbissid period and it s impact on the contemporary leading methods
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Every researcher must say that the world in continually progress toward the best and that
the Arab and Islamic civilization had produced much of systems and virtuous educational
practices which raised from Islamic heritage. This nation was not isolated from external
world, but it was made a clear active for promote the banner of other nations which entered
under her influence to promote Islamic banner and Muslims. Consequently also Muslims are
affected and influenced, this resulted a clear impact in the civilization and educational
ideology especially in the contemporary teaching methods.

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Publication Date
Sat Dec 01 2012
Journal Name
Journal Of Economics And Administrative Sciences
A comparison Some of Methods for Estimating Survival Function for Truncated Exponential Distribution
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Exponential distribution is one of most common distributions in studies and scientific researches with wide application in the fields of reliability, engineering and in analyzing survival function therefore the researcher has carried on extended studies in the characteristics of this distribution.

In this research, estimation of survival function for truncated exponential distribution in the maximum likelihood  methods and Bayes first and second method, least square method and Jackknife dependent in the first place on the maximum likelihood method, then on Bayes first method then comparing then using simulation, thus to accomplish this task, different size samples have been adopted by the searcher us

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Publication Date
Sun Dec 09 2018
Journal Name
Baghdad Science Journal
Synthesis, Characterization of Poly Heterocyclic Compounds, and Effect on Cancer Cell (Hep-2) In vitro.
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A synthesis series of new heterocyclic derivatives (A2-A7) (pyrrole, pyridazine, oxazine and imidazol) derived from 4-acetyl-2,5-dichloro-1-(3,5-dinitrophenyl)-1H-pyrrole-3-carboxylate(A1) have been synthesised. Synthesis of compound (A2) by the reaction of starting material (A1) with hydroxyl amine hydrochloride in the presence of pyridine. Compound (A2) was reacted with hydrazine hydrate in dry benzene to give (A3) derivative. The compound )A3( deals with sodium nitrite to give diazonium salt, and the reaction diazonium salt with ethyl acetoacetate to produce compound (A4). To a mixture of compound (A4) and hydroxyl amine with sttired to yield (A5).Compound (A6) was prepared by reaction compound (A4) with thiosemicarbazide in presence

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Publication Date
Mon Oct 01 2018
Journal Name
Data In Brief
Chemical and structural data of (1, 2, 3-triazol-4-yl) pyridine-containing coordination compounds
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The data presented in this paper are related to the research article entitled “Novel dichloro(bis{2-[1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl-κN3 ]pyridine-κN})metal(II) coordination compounds of seven transition metals (Mn, Fe, Co, Ni, Cu, Zn and Cd)” (Conradie et al., 2018) [1]. This paper presents characterization and structural data of the 2-(1-(4-methyl-phenyl)-1H-1,2,3-triazol-1-yl)pyridine ligand (L2 ) (Tawfiq et al., 2014) [2] as well as seven dichloro(bis{2- [1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl-κN3 ]pyridine-κN})metal (II) coordination compounds, [M(L2 )2Cl2], all containing the same ligand but coordinated to different metal ions. The data illustrate the shift in IR, UV/VIS, and NMR (for diamagnetic complexes) peaks wh

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Publication Date
Fri Mar 26 2021
Journal Name
Chemical Papers
DFT, anticancer, antioxidant and molecular docking investigations of some ternary Ni(II) complexes with 2‑[(E)‑[4‑(dimethylamino) phenyl]methyleneamino]phenol
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The biological activities of some ternary nickel complexes with a Schiff base obtained from 4-dimethylaminobenzaldehyde and 2-aminophenol have been reported. The Schiff base ( HL1) acts as a primary ligand whereas, anthranilic acid ( HL2), 2-nitroaniline ( HL3), alanine ( HL4) and histidine ( HL5) act as secondary ligand or co-ligand. The anticancer activity of these compounds was studied against human colon carcinoma (HCT-116), human hepatocellular liver carcinoma (HEPG-2) and human breast carcinoma (MCF-7) cell lines. As per the results, the compounds were active against the cell lines. The antioxidant activity of the same compounds was evaluated using DPPH (1,1-diphenyl-2-picryl-hydrazyl) radical scavenging and compared with ascorbic aci

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Publication Date
Sun Nov 01 2020
Journal Name
International Journal Of Nonlinear Analysis And Applications
Two Efficient Methods For Solving Non-linear Fourth-Order PDEs
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This paper studies a novel technique based on the use of two effective methods like modified Laplace- variational method (MLVIM) and a new Variational method (MVIM)to solve PDEs with variable coefficients. The current modification for the (MLVIM) is based on coupling of the Variational method (VIM) and Laplace- method (LT). In our proposal there is no need to calculate Lagrange multiplier. We applied Laplace method to the problem .Furthermore, the nonlinear terms for this problem is solved using homotopy method (HPM). Some examples are taken to compare results between two methods and to verify the reliability of our present methods.

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Publication Date
Thu Mar 30 2023
Journal Name
Journal Of Economics And Administrative Sciences
Comparison of Some Methods for Estimating Nonparametric Binary Logistic Regression
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In this research, the methods of Kernel estimator (nonparametric density estimator) were relied upon in estimating the two-response logistic regression, where the comparison was used between the method of Nadaraya-Watson and the method of Local Scoring algorithm, and optimal Smoothing parameter λ was estimated by the methods of Cross-validation and generalized Cross-validation, bandwidth optimal λ has a clear effect in the estimation process. It also has a key role in smoothing the curve as it approaches the real curve, and the goal of using the Kernel estimator is to modify the observations so that we can obtain estimators with characteristics close to the properties of real parameters, and based on medical data for patients with chro

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Publication Date
Thu Jun 01 2023
Journal Name
Baghdad Science Journal
Effective Computational Methods for Solving the Jeffery-Hamel Flow Problem
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In this paper, the effective computational method (ECM) based on the standard monomial polynomial has been implemented to solve the nonlinear Jeffery-Hamel flow problem. Moreover, novel effective computational methods have been developed and suggested in this study by suitable base functions, namely Chebyshev, Bernstein, Legendre, and Hermite polynomials. The utilization of the base functions converts the nonlinear problem to a nonlinear algebraic system of equations, which is then resolved using the Mathematica®12 program. The development of effective computational methods (D-ECM) has been applied to solve the nonlinear Jeffery-Hamel flow problem, then a comparison between the methods has been shown. Furthermore, the maximum

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