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Exploring the Potential of Quantum Chemical Calculations for Synthesized Quinazoline Derivatives as Superior Corrosion Inhibitors in Acidic Environment
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Hydrochloric acid (HCl) is a substance that is frequently utilized in industrial operations for important tasks such as chemical cleaning and pickling metallic surfaces.Therefore, the corrosion inhibition ability of three newly synthesized quinazoline derivatives namely, 3-allyl-2-(propylthio) quinazolin-4(3H)-one) (APQ), (3-allyl-2-(allylthio) quinazolin-4(3H)-one) (AAQ), (3-allyl- 2-( Prop -2-yn -1-ylthio) Quinazolin - 4 (3H) - one) (AYQ) were theoretically determined and these compounds were characterized using Fourier Transform Infra-Red (FTIR) and 1H and 13C Nuclear Magnetic Resonance (NMR) spectroscopic. A series of quantum chemical properties of these derivatives: EHOMO, ELUMO, energy gap (ΔE),dipole moment (μ), hardness (η), softness (Ϭ), absolute electronegativity (χ), fractions for electron transferred (ΔN), the ionization potential (I), (TE) and total energy were calculated. The obtained results of all quinazoline derivatives (APQ,AAQ,andAYQ) show almost the same corrosion inhibition with excellent efficiency. Density function theory (DFT) was used to investigate the relationship between the molecular structures and inhibitory efficacies of three quinazoline derivatives. The results of the analysis and measurement of Egap values revealed that the compound AYQ had a modest Egap of 4.999 eV and that strong values of Egap suggest that it will be easier to remove one electron from the HOMO orbital and deposit it in the LUMO orbital

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Publication Date
Mon Aug 01 2022
Journal Name
International Journal Of Hydrogen Energy
Exploring the application of AlN graphyne in calcium ion batteries
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Destiny functional theory (DFT) calculations are undertaken in order to scrutinize the electrochemical and calcium (Ca) storage characteristics of a graphyne-like aluminum nitride monolayer (G-AlNyen) as an electrode material for Ca-ion batteries (CIBs). The results show that the change in internal energy as well as the cell voltage values for the CIB with the G-AlNyen anode are comparable to others with two-dimensional 2D nano-materials. It is shown that Ca is adsorbed primarily onto the center of a hexagonal and triangular ring of G-AlNyen with absorption energies of −2.06 and −0.42 eV. After increasing the concentration of Ca atoms on G-AlNyen, the adsorption energy as well as the cell voltage decreases. Lower values of 0.15–0.32 e

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Publication Date
Fri Jan 13 2023
Journal Name
World Academy Of Sciences Journal
Potential effects of miR‑146 expression in relation to malondialdehyde as a biomarker for oxidative damage in patients with breast cancer
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Publication Date
Wed Jun 30 2010
Journal Name
Al-kindy College Medical Journal
Is co2 laser Hemorrhoidectomy superior to conventional open Hemorrhoidectomy?
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Background: Hemorrhoids are one of the most
common surgical conditions .Conventional
haemorrhoidectomy was the traditional operation for
the treatment of hemorrhoids. Other modalities of
treatment had been used as an alternative operations
including CO2 laser haemorrhoidectomy.
Objectives: To determine the outcome of treatment
of hemorrhoids by using CO2 laser
haemorrhoidectomy and its advantages over
conventional surgery
Methods: This is a retrospective comparative
interventional study of 1024 case of third degree
haemorhoids selected out of 1300 case of
hemorrhoids of different degrees, admitted to
ALKINDY, ALYERMOUK teaching hospitals and
ABD ALMAGEED private hospital, from May 1998
to J

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Publication Date
Tue Dec 30 2014
Journal Name
International Journal Of Medicine And Pharmaceutical Sciences (ijmps)
YIELDS CALCULATIONS FOR POSITRON EMISSION TOMOGRAPHY (PET) FOR NON-STANDARD RADIONUCLIDE
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The PET scans provide images that pinpoint the anatomic location of abnormal metabolic activity within the body. A radionuclide suitable for labeling a wide range of radiopharmaceuticals for positron emission tomography imaging is used also for local therapy of tumors. Among the possible methods for cyclotron production of radionuclide used in PET. We investigate the proton irradiation to produce the standard radionuclide (15O, 11C,1 3N, 18F) and some non-standard Radionuclide (76Br,124I,60Cu,66Ga,86Y and 89Zr). The total integral yield based on the main published and approved experimental results of excitation functions were calculated.

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Publication Date
Wed Jan 02 2019
Journal Name
Pramana
The description of quantum dielectric function for insulators over Bethe surface
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Publication Date
Sat Apr 01 2017
Journal Name
Journal Of Economics And Administrative Sciences
The Appropriateness Of The Iraqi Environment For Establishment Of Hedge Funds In Iraq
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المستخلص

يهدف البحث إلى وضع إطار معرفي ومفاهيمي شامل لموضوع البحث, واغناء القارئ والمستفيد بالمعلومات الوافية عنه وتقليص الفجوات المعرفية للمهتمين به وقياس مدى ما هو متوفر وغير متوفر من المتطلبات الأساسية والضرورية لإنشاء صناديق التحوط في البيئة العراقية, وتمثلت صناديق التحوط بالمتغير الرئيس للبحث اما المتغيرات الفرعية فشملت (المتطلبات المالية, المتطلبات البشرية, البيئة التشريعية, الب

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Publication Date
Tue Mar 28 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis of new derivatives of Ceftazidime as possible Prodrugs
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Five new ceftazidime derivatives were designed and synthesized in an attempt to improve the acid stability and may increase the spectrum of ceftazidime. The synthesized compounds included;  Schiff base of ceftazidime (compound 1), ceftazidime lysine amide Schiff base (compound 2), ceftazidime lysine amide (compound 3), ceftazidime-di-lysine amide Schiff base (compound 4) and ceftazidime-di-lysine amide (compound 5). New ceftazidime derivatives were successfully prepared characterized and identified using spectral and elemental microanalysis (CHNS) analyses and the results comply with the calculated measurements.

Compounds 1 and 2 were subjected to a stability study in phosphate buffer (0.2M, pH 7.4) and in KCl/HCl buffer (0.

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Publication Date
Fri Mar 15 2019
Journal Name
Journal Of The College Of Education For Women
Exploring the Effectiveness of two Scales for Measuring Cultural Intelligence of the Preparatory School Students
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The present study aims at exploring tow cultural intelligence scales of preparatory school students. It also aims at finding out the statistically significant differences according to gender and specification. Accordingly, the present study seeks to answer the following questions:

  1. Is there cultural intelligence of the preparatory school students?
  2. Is there any statistically significant differences according to gender and specification variables?
  3. Is there a scale more effective than cultural intelligence scales?

The stratified random sampling method is used to for selecting the sample of (216) students of scientific and humanistic specifications from

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Publication Date
Sun Jun 01 2014
Journal Name
Baghdad Science Journal
The Effect of Magnetic Water for Chemical Fertilizer in Tomato Plant
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The research aims to find ways to minimize the use of quantities of chemical fertilizers in agriculture in order to get to an environment that is free of contaminants. Magnetized water technology used in the experience of planting seeds of tomatoes Thomson type to obtain a higher efficiency to absorb fertilizer NRK in the protected environment of the period from February to June. Magnetized water system used locally made levels Gaues (4800,2500,1500) concentrations of 50 to 100% for each level and the rate of (4) replicates, and results indicated that the severity of the magnet (4800 Gaues) and a concentration of 50% gave the highest percentage of tomato fruit size and intensity ( 1500 Gaues) and a concentration of 100% did not give any inc

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Publication Date
Tue Nov 20 2012
Journal Name
J. Of University Of Anbar For Pure Science
Laser Processing For Nanoscale Size Quantum Wires of AlGaAs/GaAs
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In this work we investigate and calculate theoretically the variation in a number of optoelectronic properties of AlGaAs/GaAs quantum wire laser, with emphasis on the effect of wire radius on the confinement factor, density of states and gain factor have been calculated. It is found that there exist a critical wire radius (rc) under which the confinement of carriers are very weak. Whereas, above rc the confinement factor and hence the gain increase with increasing the wire radius.