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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
Mon Feb 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
The impact of strategic innovation components of the application Business process re-engineering: A survey Study of the consultant of a sample of managers and their assistants and consultants in the General Company for Post & Telecommunications
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Abstract:

        Organizations need today to move towards strategic innovation, which means the analysis of positions, especially the challenges faced by the change in the external environment, which makes it imperative for the organization that you reconsider their strategies and orientations and operations, a so-called re-engineering to meet those challenges and pressures. Now this research dilemma intellectual two-dimensional, yet my account in not Take writings and researchers effect strategic innovation in re-engineering business processes, according to science and to inform the researcher, and after the application represented in the non-application of such resear

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Publication Date
Sun Mar 07 2010
Journal Name
Baghdad Science Journal
Adsorption Study for Chromium (VI) on Iraqi Bentonite
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The subject of this research involves studying adsorption to remove hexavalent chromium Cr(VI) from aqueous solutions. Adsorption process on bentonite clay as adsorbent was used in the Cr(VI) concentration range (10-100) ppm at different temperatures (298, 303, 308 and 313)K, for different periods of time. The adsorption isotherms were obtained by obeying Langmuir and Freundlich adsorption isotherm with R2 (0.9921-0.9060) and (0.994-0.9998), respectively. The thermodynamic parameters were calculated by using the adsorption process at four different temperatures the values of ?H, ?G and ?S was [(+6.582 ? +6.547) kJ.mol-1, (-284.560 ? -343.070) kJ.mol-1 and (+0.977 ? +1.117) kJ.K-1.mol-1] respectively. This data indicates the spontaneous sorp

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Publication Date
Sat Oct 01 2022
Journal Name
Al–bahith Al–a'alami
Media and democracy between propaganda and incitement
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First: The entrance to media and democracy
The growth of the media and the development of its technologies are linked to the development of the democratic system and its political and mass institutions. In many cases, the technologies concerned were able to open the closed doors to the spread of democracy and broaden the base of its applications. As Dupre points out, “audio-visual has opened the image and sound after printing has opened the natural language” (1) to democratization. The generalization of the book, due to the development of printing, led to the transcendence of the Church's dominance in Europe, and the direct broadcasting and transmission of information enabled the media to transcend the domination of factional syst

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Publication Date
Fri Jun 01 2007
Journal Name
Journal Of The College Of Languages (jcl)
Language and Difference: Heidegger, Saussure, and Derrida
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Although the concept of difference is as old as the foundational concept of similarity, the modern (and contemporary) understanding of difference as a working notion that not only differentiates, but also approximates conflicting elements in an all encompassing system owes a great deal to the German philosopher Georg Wilhelm Friedrich Hegel (1770-1831). An idealist to the backbone, Hegel bequeathed to modern philosophy the postulation that the identity of an individual rests not in itself but in the relationship that individual‟s identity entertains with other members of society. In his classic Phenomenology of Spirit, Hegel explains how humans come to consciousness (pivotal concept in Idealism) through a strenuous, albeit apparently i

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Publication Date
Sat May 01 2021
Journal Name
Iop Conference Series: Earth And Environmental Science
Effect of adding different level of Bay laurel (Laurus nobilis L.) powder to diet on productive performance and some physiological traits for female Quail
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Abstract<p>This study was conducted at the Poultry Research Station, Animal Resources Research Department at the Agricultural Research Department / Ministry of Agriculture - Baghdad Abu Ghraib. To find the effect of adding different proportions of Bay Laurus powder on productive performance and some physiological characteristics of birds during the production stage as Eight Hundreds Female birds of quail were used at the age of 45 days, randomly deployed to 4 treatments with two replicates (100 birds / replicate ) each, and the bay laurel powder was added in the proportions 0.0, 0.5, 1.0, and 1.5% to the diets and for a period of 60 days divided into 4 periods of 15-day .The results indicated si</p> ... Show More
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Publication Date
Fri Jan 01 2010
Journal Name
Iraqi Journal Of Science
IMMUNONOLOGICAL EVALUATION AND ACUTE TOXICITY STUDY WITH FERTILITY EXAMINATION FOR THE EFFECT OF AQUEOUS EXTRACT FROM DRIED FRUITS OF Piper nigrum L. IN MICE
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The research work was conducted to investigate the effect of oral administration of water extract of black pepper at doses of (1, 5) mg/kg body weight for two weeks daily by determining the genotoxic effect (mitotic index), evaluation of immunological effect (IgG, IgM, IgA, C3, C4) and measuring fertility hormones (follicles stimulation hormone/FSH, lutenising hormone/LH) levels with histopathological examinations of female albino swiss mice ovaries in comparison with control (normal saline). A clear effect in increasing mitotic activity was reveled for both doses in comparison with control. Results also showed a significant increase in the value of the all immunological parameters at both doses in comparison with control. Also obvious rais

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Publication Date
Wed Mar 30 2022
Journal Name
College Of Islamic Sciences
Discretionary Punishment (Al-Ta'zir) for the Interest and its Effect in Keeping the Public Regulation A Fundamental Applied Study in the Saudi Arabian Courts
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Discretionary Punishment, Public Regulation, Interest

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Publication Date
Mon Aug 25 2025
Journal Name
Iraq Acadmic Journals
The effect of an educational program using the Polya strategy on probing thinking and the application of some defensive formations in handball for students
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Browse Iraqi academic journals and research papers

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Publication Date
Sat Jun 18 2022
Journal Name
International Journal Of Health Sciences
E-learning applications and their significance among students of the Department of Chemistry in the Faculty of Education for Pure Sciences – Ibn Al-Haytham
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--The objective of the current research is to identify: 1) Preparing a scale level for e-learning applications, 2) What is the relationship between the applications of e-learning and the students of the Department of Chemistry at the Faculty of Education for Pure Sciences/ Ibn Al-Haytham – University of Baghdad. To achieve the research objectives, the researcher used the descriptive approach because of its suitability to the nature of the study objectives. The researcher built a scale for e-learning applications that consists of (40) items on the five-point Likrat scale (I agree, strongly agree, neutral, disagree, strongly disagree). He also adopted the scale of scientific values, and it consists of (40) items on a five-point scale as wel

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Publication Date
Fri Jul 28 2023
Journal Name
The Journal Of Physical Chemistry A
Tubular Magnetic Shielding Scan (TMSS): A New Technique for Molecular Space Exploration. (i) The Case of Aromaticity of Benzene and [<i>n</i>]Paracyclophanes
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Both traditional and novel techniques were employed in this work for magnetic shielding evaluation to shed new light on the magnetic and aromaticity properties of benzene and 12 [n]paracyclophanes with n = 3–14. Density functional theory (DFT) with the B3LYP functional and all-electron Jorge-ATZP and x2c-TZVPPall-s basis sets was utilized for geometry optimization and magnetic shielding calculations, respectively. Additionally, the 6-311+G(d,p) basis set was incorporated for the purpose of comparing the magnetic shielding results. In addition to traditional evaluations such as NICS/NICSzz-Scan, and 2D-3D σiso(r)/σzz(r) maps, two new techniques were implemented: bendable grids (BGs) and cylindrical grids (CGs) of ghost atoms (Bqs). BGs a

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