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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
Thu Jun 01 2017
Journal Name
Journal Of Economics And Administrative Sciences
The Impact of Architecture design quality in build competitiveness for contracting companies in The Ministry of Housing and Construction of Iraq
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The study aimed at interpreting the role of architectural design quality in in build competitiveness model in accordance with the proposal included the idea of ​​architectural design quality for its removal; interesting design factors of the environment, good design of the spaces, and design aesthetic explanatory variable. The competitiveness dimensions; the level of innovation, stimulate research, and the quality of the company's products, and activating the role of human resources, entrepreneurship, profitability, market share and competitiveness, variable responsive. The study of construction companies in the Ministry of Housing and Construction has taken the Iraqi society for the study. The sample consisted of (48) manage

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Publication Date
Sun Jan 01 2017
Journal Name
Al–bahith Al–a'alami
Exposure Habits of Female College Students for women's Programs in the Satellite and its Relationship to the Promotion of Family Values
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The status of women in any society is one of the basic criteria for measuring the degree of progress that society and follow renaissance march side by sidewith men , and is no doubt that women are now of interest to the state , even if limited , which promotes public ideologies on the need for womens participation in economic infrastructure operations and social and the right to gain information and knowledge, entertainment and exercise its role in development through its president and actor in the family and raising the next generation configuration.

And affect the basic tributaries that draws them women information and ideas have a direct impact on the composition of cultural and cognitive entity woman comes satellite channels

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Publication Date
Wed Jan 02 2019
Journal Name
Journal Of Educational And Psychological Researches
A training program for chemistry teachers based on the knowledge economy and its impact on the productive thinking of their students
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       The current research aims to build a training program for chemistry teachers based on the knowledge economy and its impact on the productive thinking of their students. To achieve the objectives of the research, the following hypothesis was formulated:

   There is no statistically significant difference at (0.05) level of significance between the average grades of the students participating in the training program according to the knowledge economy and the average grades of the students who did not participate in the training program in the test of productive thinking. The study sample consisted of (288) second intermediate grade students divided into (152) for the control group

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Publication Date
Mon Mar 20 2023
Journal Name
Sustainability
The Economic Impacts of Using Renewable Energy Technologies for Irrigation Water Pumping and Nanoparticle Fertilizers on Agri-Food Production in Iraq
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While traditional energy sources such as oil, coal, and natural gas drive economic growth, they also seriously affect people’s health and the environment. Renewable energies (RE) are presently seen as an efficient choice for attaining long-term sustainability in development. They provide an adequate response to climate change and supply sufficient electricity. The current situation in Iraq results from a decades-long scarcity of reliable electricity, which has impacted various industries, including agriculture. There are diverse prospects for using renewable energy sources to address the present power crisis. The economic and environmental impacts of renewable energy systems were investigated in this study by using the solar pumpi

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Publication Date
Wed Dec 01 2021
Journal Name
Gene Reports
The molecular study for evaluation the antibiotic resistance of Escherichia coli and Klebsiella pneumoniae bacteria isolated from urinary tract infection patients
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Urinary tract infection is a bacterial infection that often affects the bladder and thus the urinary system. E. coli is one of the leading uropathogenic bacteria that cause urinary tract infections. Uropathogenic E. coli is highly effective and successful in causing urinary tract infections through biofilm formation and urothelial cell invasion mechanisms. Other organisms that cause urinary tract infections include members of the Enterobacteriaceae family, streptococci and staphylococci species and perch. In addition, K.penumoniae is another important gram-negative bacterium that causes urinary tract infections. With the PCR technique, unseen bacterial species can be detected using standard clinical microbiology methods. In this study, the

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Publication Date
Mon Jan 01 2024
Journal Name
Journal Of Photochemistry And Photobiology A: Chemistry
Synthesis of heterostructure composite (g-C3N4/phosphomolybdic acid) for synergistic piezo/photo-catalytic degradation of CR dye and S. aureus bacteria
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Publication Date
Thu Dec 01 2022
Journal Name
Journal Of Solid State Chemistry
Stabilization of Pt nanoparticles within MOFs for selective hydrogenation of hazardous 4-nitrophenol to valuable 4-aminophenol: Confinement and synergistic effect
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Publication Date
Sat Feb 18 2023
Journal Name
Luminescence
Online column preconcentration for speciation and selective determination of Cr(III) in natural water samples using flow injection with chemiluminescence detection
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Abstract<p>A simple, rapid, sensitive and inexpensive approach is described in this work based on a combination of solid‐phase extraction of 8‐hydroxyquinoline (8HQ), for speciation and preconcentration of Cr(III) and Cr(VI) in river water, and the direct determination of these species using a flow injection system with chemiluminescence detection (FI–CL) and a 4‐diethylamino phenyl hydrazine (DEAPH)–hydrogen peroxide system. At different pH, the two forms of chromium [Cr(III) and Cr(VI)] have different exchange capacities for 8HQ, therefore two columns were constructed; the pH of column 1 was adjusted to pH 3 for retaining Cr(III) and column 2 was adjusted to pH 1 for retaining of Cr(VI). The sorbe</p> ... Show More
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Publication Date
Sat Apr 01 2023
Journal Name
Heliyon
Role of immobilised Chlorophyta algae in form of calcium alginate beads for the removal of phenol: isotherm, kinetic and thermodynamic study
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Publication Date
Tue Dec 01 2020
Journal Name
Baghdad Science Journal
Novel use of XRF in the adsorption processes for the direct analysis of cadmium and silver in absorbent Na-alginate beads
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         The Na-alginate bead is commonly used in biotechnology fields such as adsorption due to ion exchange between Ca and Na with elements. Scanning electron microscopy (SEM-EDX) has proven to be a comparative method in the detections of these adsorbed elements, but the un-flat forming area of beads that can introduce impossible of the detection of element adsorbed. In contrast, X-ray fluorescence (XRF) documents analysis of elements, direct examination, which may analysis the adsorbents of elements. Here, this Study evaluated the possibility by using XRF for the direct analysis for examples of Cd and Ag in a bench stand. This Study compared this to commonly use

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