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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
Sun Feb 22 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Estimation of the linear dimensional changes of autoclave cured acrylic resin with multiple palatal depths and investment materials
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Background: Dimensional changes of acrylic denture bases after polymerization results in need for further adjustments or even ends with technical failure of the finished dentures. The purpose of this study was to estimate the linear dimensional changes for different palatal depths when using multiple investment materials and polymerization techniques. Materials and methods: Ninety upper complete denture bases were constructed for this study. They were divided into two main groups according to the polymerization methods: conventional water bath and experimental autoclave (short and long cycles). Each main group was further subdivided into three subgroups according to the palatal depth (shallow, medium and deep). Furthermore, for each palatal

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Publication Date
Sun May 31 2020
Journal Name
Buildings
Experimental and Numerical Study of Behaviour of Reinforced Masonry Walls with NSM CFRP Strips Subjected to Combined Loads
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Near surface mounted (NSM) carbon fibers reinforced polymer (CFRP) reinforcement is one of the techniques for reinforcing masonry structures and is considered to provide significant advantages. This paper is composed of two parts. The first part presents the experimental study of brick masonry walls reinforced with NSM CFRP strips under combined shear-compression loads. Masonry walls have been tested under vertical compression, with different bed joint orientations 90° and 45° relative to the loading direction. Different reinforcement orientations were used including vertical, horizontal, and a combination of both sides of the wall. The second part of this paper comprises a numerical analysis of unreinforced brick masonry (URM) wa

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Publication Date
Fri Jan 11 2019
Journal Name
Iraqi Journal Of Physics
Determination the concentrations of radon gas and exhalation rate in some phosphate fertilizer using CR-39 track detector
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Publication Date
Sat Jul 01 2023
Journal Name
Iop Conference Series: Earth And Environmental Science
Evaluation of Sustainable Spatial Suitability of Urban and Population Expansion in Al Hillah City Using Remote Sensing Techniques
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Abstract<p>The study focused on explaining urban expansion and sustainable development of urban land and explaining the role of population expansion in Al Hillah city, Al Hillah city in the center of Babylion Governorate located. The study relied on analyzing the population data of the city of Al Hillah for a period of time (22 years) for the period (2000-2022). This data was analyzed and its role in planning and designing residential areas and neighborhoods in the Al Hillah city was analyzed based on the standards of urban planning and sustainable growth of cities. Landsat 5TM was used in the investigation, Landsat 8OLI satellite data to retrieve the NDVI, NDBI, and NDWI. The findings showed th</p> ... Show More
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Publication Date
Tue May 10 2022
Journal Name
Himalayan Journal Of Economics And Business Management
Information Systems Ethics and Its Role in Achieving Banking Discrimination Analytical Research in a Sample of Private Banks
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The research aims to shed light on the ethics of information systems and their role in achieving banking excellence for a sample of private banks in the province of Baghdad. It is important to focus on studying the ethics of banking information systems, which has become one of the most important basic and strategic resources that banks rely on to achieve outstanding performance. Achieving banking leadership in the Iraqi banking market. The researchers adopted the descriptive analytical approach to the research, and the questionnaire was considered as a main tool for collecting information in addition to personal interviews. The research reached the most important results that there is an acceptable correlation relationship between the ethic

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Publication Date
Fri Apr 01 2022
Journal Name
Chemical Methodologies
Design, Synthesis of Imidazolone and Oxazepine Derivatives Bearing Imidazo (2, 1-b) Thiazole along with its Antimicrobial Activity
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A new methodology was applied to the synthesis of new imidazolones and oxyazepine derivatives containing imidazo thiazole fused rings. Starting with 5-(4-bromo phenyl) imidazo (2, 1-b) thiazole, which was synthesized using the standard procedure, the Carbaldehyed group was introduced at position 6 of 5-(4-bromo phenyl) imidazo (2, 1-b) thiazole. Then, this 6-carbaldehyed derivative was condensed with different substituted aromatic amines to afford new Schiff bases. The latter were cyclized into new oxazepine and imidazolone derivatives by using phthalic anhydride and glycine, respectively. These new derivatives were characterized by using FT-IR, 1HHNMR, and 13CNMR spectra, as well as examined (evaluated) for anti-bacterial and anti-fungal a

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Publication Date
Fri Jul 01 2022
Journal Name
Iop Conference Series: Earth And Environmental Science
Studying Some Technical Indicators of the Local Manufactured Machine and Its Effect on the Wheat Crop “Tamuz cultivar”
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Abstract<p>The effect of compound machine on wheat "Tamuz cultivar" was studied based on some technical indicators which were tested under three practical speed (PS) of 2.015, 3.143, and 4.216 km.hr-1 and three tillage depth (TD) of 11, 13, and 15cm. The split-split plot arrangement in RCBD with three replications was used. The results showed that the PS of 2.015km.hr-1 was major best than other two speed in all studied conditions, physical properties (SBD and TSP), mechanical parameters (FD, (DP and LAS), and yield and growth parameters (PVI, BY and HI). The TD of 11cm was major effect to the other two levels TD of 13 and TD of 15cm in all studied conditions. All interactions were significant, </p> ... Show More
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Publication Date
Tue Jan 01 2013
Journal Name
Iraqi Journal Of Physics
The dependence of resonant tunneling transmission coefficient on well width and barriers number of GaN/Al0.3Ga0.7N nanostructured system
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A numerical computation for determination transmission coefficient and resonant tunneling energies of multibarriers heterostructure has been investigated. Also, we have considered GaN/Al0.3Ga0.7N superlattice system to estimate the probability of resonance at specific energy values, which are less than the potential barrier height. The transmission coefficient is determined by using the transfer matrix method and accordingly the resonant energies are obtained from the T(E) relation. The effects of both well width and number of barriers (N) are observed and discussed. The numbers of resonant tunneling peaks are generally increasing and they become sharper with the increasing of N. The resonant tunneling levels are shifted inside the well by

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Publication Date
Tue Feb 05 2019
Journal Name
Journal Of The College Of Education For Women
The difficulties in memorizing literary texts with fourth grade students from teachers’ point of view of and students
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The current research seeks to know the difficulties in memorizing literary texts with fourth grade students from teachers’ point of view of and students
The research contains a community of (10,870) students from schools affiliated to the Directorate of Karkh, second and the number of schools for boys and girls (79) School and the number of teachers (349) who are specialized in teaching Arabic language to fourth grade preparatory students and there was a section of a randomly sample of each of the students, teachers and schools .
Some actions which can be listed below:-The survey which was done by the researcher for the views of the two samples from teachers and students as the number of teachers covered in this research (20) and

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Publication Date
Sun Jan 01 2023
Journal Name
Journal Of Population Therapeutics And Clinical Pharmacology
Evaluation of the Expression of RCC and KIM-1 Biomarkers in Nephrotoxicity of Rabbits Treated with Ochratoxins A
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