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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
Wed Jun 03 2020
Journal Name
Political Sciences Journal
The Chinese-Russian role towards the Iranian nuclear program)An analytical study of formation and development according to international variables and future prospects(
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The Iranian nuclear program was one of the most prominent issues in the international arena, in light of Iran's insistence on using it in various ways, and according to international changes, it came under pressure from the American side to impose packages of sanctions, which continued to our time, as it went to Russia and China to gain support in developing its nuclear activities. And, by virtue of the common interests that are linked between them, Iran has received great support from the last two countries in all fields to reach the final agreement in 2015, regarding asserting the peace of these activities, in addition to lifting all restrictions represented in the previous sanctions according to the Security Council resolutions, Aldo

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Publication Date
Tue Dec 07 2021
Journal Name
2021 14th International Conference On Developments In Esystems Engineering (dese)
Study the use of Nano-limestone and Egg-shell Ash in Eco-friendly SCC: an Experimental and Statistical Evaluation Based on Computer Programming
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Publication Date
Mon Jun 05 2023
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn 2789-3219 )
Association of Disease Duration and Duration of Olanzapine Use with Blood Sugar, Blood Pressure, BMI, and Lipid Profile among Schizophrenic Patients in Iraq
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Background: The association of olanzapine with hyperglycemia, an elevated lipid profile, and high blood pressure was early recognized after its approval and has become of increased concern. Objective: To determine the association of olanzapine use with blood sugar levels, lipid profiles, and blood pressure in hospitalized Iraqi patients with schizophrenia. Methods: A cross-sectional study involving 50 hospitalized patients with schizophrenia who met the Diagnostic and Statistical Manual of Mental Disorders (DSM)-V diagnostic criteria and had taken olanzapine for at least two years was carried out between November 2022 and February 2023 at two facilities in Baghdad, Iraq (Ibn Rushd Psychiatric Teaching Hospital and Al Rashad Hospital

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Publication Date
Fri Aug 18 2023
Journal Name
Medicinal Chemistry Research
New tolfenamic acid derivatives with hydrazine-1-carbothioamide and 1,3,4-oxadiazole moieties targeting VEGFR: synthesis, in silico studies, and in vitro anticancer assessment
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Publication Date
Mon Oct 28 2024
Journal Name
Anggaran : Jurnal Publikasi Ekonomi Dan Akuntansi
The Role Of Emotional Intelligence in The Board Of Directors and Its Impact On The Performance and Value Of Institutions and Conservative Practices In Light Of Crises (Applied Research On a Sample Of Banks Listed On ISX)
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This research aims to underscore the significance of women's emotional intelligence in enhancing the effectiveness of the Board of Directors, a crucial component of internal governance, particularly during crises. Despite strides made in recent decades in appointing women to senior roles in government, business, and education, challenges persist in improving women's leadership opportunities, especially in developing countries. The study utilizes statistical methods, including Pearson's correlation, to analyze the relationships between variables within a sample of banks listed on the Iraqi securities market, comparing periods before and during the COVID-19 pandemic (2019 and 2020). The goal is to measure the impact of female emotiona

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Publication Date
Sun Oct 22 2023
Journal Name
Iraqi Journal Of Science
New Mode for the On-Line Determination of Amiloride in Pure and Pharmaceutical Preparation Using CFIA Via the Use of Linear Array from Six LED (Snow White) with One Solar Cell in a Homemade Ayah 6Sx1-T-1D Solar CFI Analyser
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A newly flow injection-turbidimetric method characterized by it is speed and sensitivity has been developed for the determination of Amiloride in pure and pharmaceutical preparations. It is based on the formation of yellowish white precipitate for the Amiloride-phosphomolybidic acid ion pair in aqueous medium. Turbidity was measured by Ayah 6Sx1-T-1D solar cell CFI analyser via the attenuation of incident light from the surfaces precipitated particles at 0-180. The Chemical and physical parameters were investigated. Linear dynamic range for the attenuation of incident light versus Amiloride concentration was of 0.005-10 mmol.L-1, with the correlation coefficient (r) of 0.9986 , while the percentage linearity (r2%) was 99.71%. The L.O.

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Publication Date
Sun Jul 02 2023
Journal Name
Iraqi Journal Of Science
New Mode for the On-Line Determination of Amiloride in Pure and Pharmaceutical Preparation Using CFIA Via the Use of Linear Array from Six LED (Snow White) with One Solar Cell in a Homemade Ayah 6Sx1-T-1D Solar CFI Analyser
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A newly flow injection-turbidimetric method characterized by it is speed and sensitivity has been developed for the determination of Amiloride in pure and pharmaceutical preparations. It is based on the formation of yellowish white precipitate for the Amiloride-phosphomolybidic acid ion pair in aqueous medium. Turbidity was measured by Ayah 6Sx1-T-1D solar cell CFI analyser via the attenuation of incident light from the surfaces precipitated particles at 0-180. The Chemical and physical parameters were investigated. Linear dynamic range for the attenuation of incident light versus Amiloride concentration was of 0.005-10 mmol.L-1, with the correlation coefficient (r) of 0.9986 , while the percentage linearity (r2%) was 99.71%. The L.O.

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Publication Date
Thu Feb 01 2024
Journal Name
Structures
Accelerating reliability analysis of deteriorated simply supported concrete beam with a newly developed approach: MCS, FORM and ANN
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Reliability analysis methods are used to evaluate the safety of reinforced concrete structures by evaluating the limit state function 𝑔(𝑋𝑖). For implicit limit state function and nonlinear analysis , an advanced reliability analysis methods are needed. Monte Carlo simulation (MCS) can be used in this case however, as the number of input variables increases, the time required for MCS also increases, making it a time consuming method especially for complex problems with implicit performance functions. In such cases, MCS-based FORM (First Order Reliability Method) and Artificial Neural Network-based FORM (ANN FORM) have been proposed as alternatives. However, it is important to note that both MCS-FORM and ANN-FORM can also be time-con

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Publication Date
Thu Oct 20 2022
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Study the Efficiency of Poly Nicotine Amide as Anticorrosion Coating on Stainless Steel and Study Its Biological Activity
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Using an electrochemical polymerization technique at room temperature, poly nicotine amide (PNA) was produced from the monomer nicotine amide (NA) in aqueous solution. The structure of polymer layer generated on the stainless steel surface (316 L) (working electrode) is investigated by Fourier Transmission Infrared Region (FT-IR). The anti-corrosion activity of polymer coating on the stainless steel (SS 316 L) is investigated by electrochemical polarization in 0.20M solution of HCl at 293-323K. The graphene -modified polymer film-coated SS had greater protection efficiency (PE percent) when compared to Nano ZnO -modified polymer film-coated SS. For the corrosion process of SS 316 L, kinetic and thermo-dynamic parameters of activation are

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Publication Date
Sun Oct 22 2023
Journal Name
Iraqi Journal Of Science
Removal of Chromium (III) Ions from its Aqueous Solution on Adsorbent Surfaces: Charcoal, Attapulgite and Date Palm Leaflet Powder
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n the present work, a study is carried out to remove chromium (III) from
aqueous solution by: activated charcoal , attapulgite and date palm leaflet powder
(pinnae). The effect of various parameters such as contact time, and temperature has
been studied. The isotherm equilibrium data were well fitted by Freundlich and
Langmuir isotherm models. The adsorption capacity of chromium (III) that was
observed by activated charcoal , attapulgite and date palm leaflet powder (pinnae)
increased with the rise of temperature when the concentrations of Cr (III) were 600,
700 and 100mg/L respectively. The greatest adsorption capacity ofactivated
charcoal , attapulgite and date palm leaflet powder (pinnae) at 10°C was 7.51, 5.3

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