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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
Wed Apr 19 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
A Theoretical Study of Charge Transport y at Au/ ZnSe and Au/ZnS Interfaces Devices
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  A quantum mechanical description of the dynamics of  non-adiabatic electron transfer in metal/semiconductor interfaces  can be achieved using simplified models  of the system. For this system we can suppose two localized quantum states donor state |D› and acceptor state |A› respectively. Expression of rate constant of electron transfer for metal/semiconductor system derived upon quantum mechanical model and perturbation theory for transition between |𝐷〉 and |𝐴〉 state when the coupling matrix element coefficient is smaller than 0.025eV. The rate of electron transfer for  Au/ ZnSe and Au/ZnS interface systems is evaluated with orientation free energy using a Matlap program. The

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Publication Date
Mon Apr 01 2024
Journal Name
Journal Of The Faculty Of Medicine Baghdad
Impact of Clinical Pharmacist Intervention on Chemotherapy Knowledge, Attitude, and Practice among Breast Cancer Women
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الخلفية: إن سمية الدواء والآثار الجانبية للعلاج الكيميائي تؤثر سلبا على مرضى سرطان الثدي. الأهداف: لتقييم فعالية التدخلات الصيدلانية في تحسين معرفة مرضى سرطان الثدي ومواقفهم وممارساتهم فيما يتعلق بالعلاج الكيميائي لسرطان الثدي.

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Publication Date
Sun Jun 20 2021
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
ORE GENESIS AND MINOR ELEMENTS OF OROGENIC GOLD DEPOSIT AT TAMILOUW– HAYA, SERAM ISLAND, INDONESIA
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The orogenic gold deposit of Tamilouw – Haya is hosted by slate and metapelitic rocks within Tehoru metamorphic complex. Gold and polymetallic sulfides mineralization at study area is predominantly formed in the form of veins, stockwork and breccia although minor dissemination is slightly appeared in the rock float samples. They are trapped and controlled by NE-SW and NNE-SSW trending geologic structure occurred during orogeny process from Late Miocene to Pliocene. The common ore minerals assemblage at Tamilouw – Haya deposit are dominated by native gold, chalcopyrite, pyrite, sphalerite, galena, pyrrhotite, tetrahedrite-tennantite (sulphosalt), marcasite,realgar, kalininite and arsenopyrite as hypogene minerals and accompanied by co

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Publication Date
Tue Jun 01 2021
Journal Name
Iop Conference Series: Earth And Environmental Science
Performance Evaluation of Al-Karkh Water Treatment Plant Using Model-driven and Data-Driven Models
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Abstract<p>There is a great operational risk to control the day-to-day management in water treatment plants, so water companies are looking for solutions to predict how the treatment processes may be improved due to the increased pressure to remain competitive. This study focused on the mathematical modeling of water treatment processes with the primary motivation to provide tools that can be used to predict the performance of the treatment to enable better control of uncertainty and risk. This research included choosing the most important variables affecting quality standards using the correlation test. According to this test, it was found that the important parameters of raw water: Total Hardn</p> ... Show More
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Publication Date
Sat Jul 31 2021
Journal Name
Iraqi Journal Of Science
Geophysical and Geotechnical Evaluation of Tanjero Sandstone Layers at Dokan Area Using Ultrasonic Wave Method
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   The aim of this paper is to determine the capability of the ultrasonic technique to predicate and evaluate some elastic and geotechnical properties within sand stone layers. For this purpose, 15 rock samples were collected from Tanjero Formation that is exposed in Dokan area, northeastern Iraq. Elastic wave velocities (Vp and Vs)  and density (P) values for rock samples were determined by applying laboratory testing. From Vp, Vs, and density values, the porosity, elastic modulus, and some geotechnical parameters were calculated. The relationship between P wave velocity and elastic properties of samples was derived. Empirical equations were obtained by applying the regression analyses between Vp and the measured

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Publication Date
Sun Apr 30 2023
Journal Name
Al-kindy College Medical Journal
Knowledge, Attitudes, and Practice of Self-Medication among Medical Students at Sudan International University, Sudan
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Background: Self-medication is a practice or action taken by individuals for themselves in order to achieve and maintain health, as well as to avoid and protect against disease. The aim of this study is to evaluate the knowledge, attitudes, and practice of self-medication among medical students at Sudan International University.

Subjects & Methods: This was a prospective study that involved 288 out of 1000 students in the Faculty of Medicine at Sudan International University. Data were collected using a self-administered questionnaire from January to March 2022 to evaluate the self-medication knowledge, attitude, and practice among first, second, and third-ye

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Publication Date
Sun Jan 01 2023
Journal Name
Inorganic Chemistry Communications
Detection of nitrotyrosine (Alzheimer's agent) by B24N24 nano cluster: A comparative DFT and QTAIM insight
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A nano-sensor for nitrotyrosine (NT) molecule was found by studying the interactions of NT molecule with new B24N24 nanocages. It was calculated using density functionals in this case. The predicted adsorption mechanisms included physical and chemical adsorption with the adsorption energy of −2.76 to −4.60 and −11.28 to −15.65 kcal mol−1, respectively. The findings show that an NT molecule greatly increases the electrical conductivity of a nanocage by creating electronic noise. Moreover, NT adsorption in the most stable complexes significantly affects the Fermi level and the work function. This means the B24N24 nanocage can detect NT as a Φ–type sensor. The recovery time was determined to be 0.3 s. The sensitivity of pure BN na

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Publication Date
Sun Oct 01 2023
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Grafted Chitosan Blending with Polyvinyl alcohol / Nanocomposite and Study Biological Activity
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The study of biopolymers and their derivative materials had received a considerable degree of attention from researchers in the preparation of novel material. Biopolymers and their derivatives have a wide range of applications as a result of their bio-compatibility, bio-degradability and non-toxicity. In this paper, chitosan reacted with different aldehydes(2,4 –dichloro- benzaldehyde or 2-methyl benzaldehyde), different ketones (4-bromoacetophenone or 3-aminoacetophenone) to produce chitosan schiff base (1-4) . Chitosan schiff base (1-4) reacted with glutaric acid or adipic acid in acidic media in distilled water according to the steps of Fischer and Speier to produce compounds (5-12)

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Publication Date
Mon Jan 30 2023
Journal Name
Iraqi Journal Of Science
Numerical Blow-up Time of a One-Dimensional Semilinear Parabolic Equation with a Gradient Term
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  This paper deals with numerical approximations of a one-dimensional semilinear parabolic equation with a gradient term. Firstly, we derive the semidiscrete problem of the considered problem and discuss its convergence and blow-up properties. Secondly, we propose both Euler explicit and implicit finite differences methods with a non-fixed time-stepping procedure to estimate the numerical blow-up time of the considered problem. Finally, two numerical experiments are given to illustrate the efficiency, accuracy, and numerical order of convergence of the proposed schemes.

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Publication Date
Sun Dec 01 2019
Journal Name
2019 Ieee Asia-pacific Conference On Computer Science And Data Engineering (csde)
Effect of Lime, Cement, and Lime-Cement Stabilisation on Low to Medium Plasticity Clayey Soil
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