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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
Fri Jun 20 2025
Journal Name
Journal Of Kufa For Chemical Sciences
Synthesis, Characterization, Antimicrobial Activity of New Schiff Base Complexes and Thermodynamic Study for Adsorption of Pt(IV) Complex Using Bentonite
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Publication Date
Sun Aug 03 2025
Journal Name
Journal Of Molecular Structure
Synergistic design of carbazole-bearing (D–π)₂-D–π–A architectures for dye-sensitized solar cells: Experimental and theoretical evaluations
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Publication Date
Tue Nov 29 2022
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
A proposed form for the Combined Assurance report and its impact In achieving sustainable development in the Iraqi economic units
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Despite the importance of sustainable development and its dimensions in developing performance and supporting competitive advantage in economic units, there is a gap and lack of coordination between Combined Assurance  providers (management, internal audit, external audit) to report on sustainable development, and the research aims to propose a model for the Combined Assurance report to achieve development sustainable development in the Iraqi economic units, especially the Baghdad Municipality, enables assurance providers to coordinate efforts that lead to the achievement of Combined Assurance, The research found the proposed model for the Combined Assurance report in achieving sustainable development in the Iraqi economic units, es

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Publication Date
Fri May 01 2020
Journal Name
International Journal Of Psychosocial Rehabilitation
Special exercises with ropes, rubber bullets and their impact in some biomechanical variables in the 100m hurdles ran for juniors
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The rubber ropes exercises affected muscle groups, which in turn affects the corners of the conditions of the body before and over the barrier where affected the time passed. To change the angle of the approaching and payment impact on passing each times the barrier 1-5. That passed over the barrier 1and gate 5 impacts on the nature of the achievement, where time has become less. Find the values of cruise missiles and other phases and stages of pitch angle other categories which it enshrines stood as compelling rejection men's 110m hurdles. Find the value of the instant messaging distances between different barriers and stages. Studies by adding rubber sling barriers race categories, measurement of kinematic variables. Emphasis on the devel

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Publication Date
Fri Jan 01 2021
Journal Name
Aip Conference Proceedings
The study of water quality changes using GIS and remote sensing for Tigris River through Salah Al-Din province, Iraq
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The most significant water supply, which is the basis of agriculture, industry and human and wildlife needs, is the river. In order to determine its suitability for drinking purposes, this study aims to measure the Water Quality Index (WQI) of the Tigris River in the Salah Al-Din Province (center of Tikrit), north of Baghdad. For ten (9) physio-chemical parameters, namely turbidity, total suspended sediments, PH, electrical conductivity, total dissolved solids, alkalinity, chloride, nitrogen as nitrate, sulphate, and then transported for examination to the laboratory, water samples were collected from 13 locations along the Tigris river. Using the weighted arithmetic index method, the WQI was measured and found to be 105,87 in up-stream, wh

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Publication Date
Tue Nov 03 2020
Journal Name
Modern Sport
Effect of using flat hierarchical method on some aspects of muscular strength and straight serve skill for nascent tennis players
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The researcher focused on the importance of the physical abilities of the tennis game, as this game is one of the games that are characterized by its specificity in performance as this game is characterized by continuous movement and dealing with different elements, so this game requires the development of muscle strength, which plays an important role in Performance skills in the game of tennis. There are several methods to develop strength, including flat hierarchical technique, which is one of the most common forms of training in the development of muscle strength.     As for the research problem, the researcher found a method that has an effect on the development of force. Therefore, the researcher tried to diversify a

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Publication Date
Sun Feb 01 2026
Journal Name
Journal Of Physical Education
The Effect of Special Exercises on Developing Strength Endurance and Kayaking Achievement Time (500m) individually for the Advanced Kayak Athletes
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Publication Date
Sun Jun 05 2011
Journal Name
Baghdad Science Journal
A Study of Some Physical Properties for Binary System of Cyclohexane with n-decane and 1-pentanol at Different Temperatures
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mixtures of cyclohexane + n-decane and cyclohexane + 1-pentanol have been measured at 298.15, 308.15, 318.15, and 328.15 K over the whole mole fraction range. From these results, excess molar volumes, VE , have been calculated and fitted to the Flory equations. The VE values are negative and positive over the whole mole fraction range and at all temperatures. The excess refractive indices nE and excess viscosities ?E have been calculated from experimental refractive indices and viscosity measurements at different temperature and fitted to the mixing rules equations and Heric – Coursey equation respectively to predict theoretical refractive indices, we found good agreement between them for binary mixtures in this study. The variation of th

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Publication Date
Wed Feb 01 2017
Journal Name
Journal Of Economics And Administrative Sciences
Using Fuzzy Games Theory to Determine the optimal Strategy for The Mobile Phone Networks in The Baghdad And Basra governorates
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      The objective of this research is employ the special cases of  function  trapezoid in the composition of fuzzy sets to make decision within the framework of the theory of games traditional to determine the best strategy for the mobile phone networks in the province of  Baghdad and Basra, has been the adoption of different periods of the  functions belonging to see the change happening in the matrix matches and the impact  that the strategies  and decision-making  available to each player and the impact on  societ

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Publication Date
Sun Jun 30 2024
Journal Name
Iraqi Geological Journal
Electrical Resistivity Synthetic Modeling and Field Survey for Subsurface Features Investigation of the Borsippa Archaeological Site, Babylon Governorate, Middle Iraq
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The selection of proper field survey parameters of electrical resistivity can significantly provide efficient results within a reasonable time and cost. Four electrode arrays of 2D Electric Resistivity Imaging (ERI) surveys were applied to characterize and detect subsurface archaeological bodies and to determine the appropriate array type that should be applied in the field survey. This research is to identify the subsurface features of the Borsippa archaeological site, Babylon Governorate, Middle Iraq. Synthetic modeling studies were conducted to determine the proper array and parameters for imaging the shallow subsurface features or targets. The efficiency of many array types has been tested for the detection the buried archaeolog

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