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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 Aug 29 2022
Journal Name
Indonesian Journal Of Chemistry
Synthesis, DFT Calculations, DNA Interaction, and Antimicrobial Studies of Some Mixed Ligand Complexes of Oxalic Acid and Schiff Base Trimethoprim with Various Metal Ions
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Mixed ligand metal complexes are synthesized from oxalic acid with Schiff base, and the Schiff base was obtained from trimethoprim and acetylacetone. The synthesized complexes were of the type [M(L1)(L2)], where the metal, M, is Ni(II), Cu(II), Cr(III), and Zn(II), L1 corresponds to the trimethoprim ((Z)-4-((4-amino-5-(3,4,5-trimethoxybenzyl)pyrimidine-2-yl)imino)pentane-2-one) as the first ligand and L2 represent the oxalate anion ( ) as a second ligand. Characterization of the prepared compounds was performed by elemental analysis, molar conductivity, magnetic measurements, 1H-NMR, 13C-NMR, FT-IR, and Ultraviolet-visible (UV-Vis) spectral studies. The recorded infrared data is reinforced with density functional theory (DFT) calcul

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Publication Date
Sun Feb 05 2023
Journal Name
Open Access Macedonian Journal Of Medical Sciences
Past Myocardial Infarctions and Gender Predict the LVEF Regardless of the Status of Coronary Collaterals: An AI-Informed Research
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BACKGROUND: The degree of the development of coronary collaterals is long considered an alternate – that is, a collateral – source of blood supply to an area of the myocardium threatened with vascular ischemia or insufficiency. Hence, the coronary collaterals are beneficial but can also promote harmful (adverse) effects. For instance, the coronary steal effect during the myocardial hyperemia phase and that of restenosis following coronary angioplasty. OBJECTIVES: Our study explores the contribution of coronary collaterals – if any exist – while considering other potential predictors, including demographics and medical history, toward the left ventricular (LV) dysfunction measured through the LV ejection fraction (LVEF). METH

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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
Sat Jan 01 2022
Journal Name
Aip Conference Proceedings
The best interpolation methods for evaluate water table pollution
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Publication Date
Fri Nov 11 2022
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Analytical Methods for Determination of Ketoprofen Drug: A review
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Ketoprofen has recently been proven to offer therapeutic potential in preventing cancers such as colorectal and lung tumors, as well as in treating neurological illnesses. The goal of this review is to show the methods that have been used for determining ketoprofen in pharmaceutical formulations. Precision product quality control is crucial to confirm the composition of the drugs in pharmaceutical use. Several analytical techniques, including chromatographic and spectroscopic methods, have been used for determining ketoprofen in different sample forms such as a tablet, capsule, ampoule, gel, and human plasma. The limit of detection of ketoprofen was 0.1 ng/ ml using liquid chromatography with tandem mass spectrometry, while it was 0

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Publication Date
Fri Dec 30 2022
Journal Name
Iraqi Journal Of Science
The Operational Matrices Methods for Solving Falkner-Skan Equations
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     The method of operational matrices is based on the Bernoulli and Shifted Legendre polynomials which is used to solve the Falkner-Skan equation. The nonlinear differential equation converting to a system of nonlinear equations is solved using Mathematica®12, and the approximate solutions are obtained. The efficiency of these methods was studied by calculating the maximum error remainder ( ), and it was found that their efficiency increases as  increases. Moreover, the obtained approximate solutions are compared with the numerical solution obtained by the fourth-order Runge-Kutta method (RK4), which gives  a good agreement.

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Publication Date
Thu Nov 17 2022
Journal Name
Journal Of Interdisciplinary Mathematics
Study on approximate analytical methods for nonlinear differential equations
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In this work, an analytical approximation solution is presented, as well as a comparison of the Variational Iteration Adomian Decomposition Method (VIADM) and the Modified Sumudu Transform Adomian Decomposition Method (M STADM), both of which are capable of solving nonlinear partial differential equations (NPDEs) such as nonhomogeneous Kertewege-de Vries (kdv) problems and the nonlinear Klein-Gordon. The results demonstrate the solution’s dependability and excellent accuracy.

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Publication Date
Sun Jun 01 2014
Journal Name
University Of Baghdad
New Analytical Methods for Drugs Analysis A Comparative Study
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Four different spectrophotometric methods are used in this study for the determination of Sulfamethoxazole and sulfanilamide drugs in pharmaceutical compounds, synthetic samples, and in their pure forms. The work comprises four chapters which are shown in the following: Chapter One: Includes a brief for Ultraviolet-Visible (UV-VIS) Absorption spectroscopy, antibacterial drugs and sulfonamides with some methods for their determination. The chapter lists two methods for optimization; univariate method and multivariate method. The later includes different types, two of these were mentioned; simplex method and design of experiment method. Chapter Two: Includes reaction of the two studied drugs with sodium nitrite and hydrochloric acid for diazo

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Publication Date
Sun Mar 01 2020
Journal Name
Gazi University Journal Of Science
Reliable Iterative Methods for Solving the Falkner-Skan Equation
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Publication Date
Mon Jan 20 2020
Journal Name
Kuwait Journal Of Science
Three iterative methods for solving Jeffery-Hamel flow problem
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In this article, the nonlinear problem of Jeffery-Hamel flow has been solved analytically and numerically by using reliable iterative and numerical methods. The approximate solutions obtained by using the Daftardar-Jafari method namely (DJM), Temimi-Ansari method namely (TAM) and Banach contraction method namely (BCM). The obtained solutions are discussed numerically, in comparison with other numerical solutions obtained from the fourth order Runge-Kutta (RK4), Euler and previous analytic methods available in literature. In addition, the convergence of the proposed methods is given based on the Banach fixed point theorem. The results reveal that the presented methods are reliable, effective and applicable to solve other nonlinear problems.

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