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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 Dec 29 2025
Journal Name
Journal Of Applied Electrochemistry
The combined effect of graphene oxide/graphene compositing and Zn doping on electrochemical performance of lithium-rich cathode material of Li[Li0.20Mn0.54Ni0.13Co0.13]O2
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Lithium-rich layered oxide cathodes have attracted considerable attention due to their high energy density, but have suffered from voltage drop, structural instability, and limited electrical conductivity. In this study, the electrochemical performance of the lithium-rich cathode material Li[Li0.20Mn0.54Ni0.13Co0.13]O2 was evaluated after modification by zinc doping and composition with graphene oxide or graphene. The zinc-doped powders were synthesized by the sol-gel method, while the graphene-based composites were prepared by the hydrothermal route. The structural, morphological and electrochemical characteristics of the modified materials were examined using X-ray diffraction, Fourier transform infrared spectroscopy, field emission scann

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Publication Date
Mon Feb 16 2026
Journal Name
Sciences Journal Of Physical Education
Individual analysis of kinetic response variables according to the measurement of the H7 system for the best jumping players in the national basketball team 2021
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Publication Date
Sat Sep 30 2023
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Achieving the rule of tax justice\Adopting the application of the international standard IFRS 15: Applied research in the General Authority for Taxes - Companies Department
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Abstract:

                The research aims to achieve the basis of tax justice by making a comparison between the tax accounting process according to the application of the International Financial Reporting Standard IFRS15 and the tax accounting procedures currently used in the General Authority for Taxes to determine the annual and total tax differences, to give credibility and enhance transparency in the reports and financial statements of companies Long-term contracts when prepared in accordance with the requirements of applying the international standard IFRS15 “Revenue from Contracts with Customers”, which increases the possibility of relying on them when calculating taxes. Thus, the resea

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Publication Date
Sun Sep 26 2021
Journal Name
Modern Sport
The effect of special exercises in developing the strength endurance of the arms of the national team players with the goal ball for the blind
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The importance of the research lies in preparing an experimental curriculum according to a scientific method that will contribute to the development of the special strength(endurance the strength of arms) in order to contribute to the attempt to develop the basic skills of the national team players ‏with the goal ball for the blind ‏As for the research problem, it lies in the weakness of the strength endurance of the national team players with the goal ball for the blind, as the research problem is clearly evident in the last minutes of the match, as well as the former studies in the field of goal ball game for the blind at the country level ‏The research aims to prepare special exercises for endurance of strength as well as t

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Publication Date
Fri Apr 12 2019
Journal Name
Journal Of Economics And Administrative Sciences
The role innovative leadership in administrative empowerment (Study analysis of the views of a sample of decision makers in the General Company for Food Industries(
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 Abstract

The objective of the research is to identify the role of innovative leadership in achieving the dimensions of administrative empowerment in the company for the public of food industries. The various variables have shown the importance of innovative leadership to achieve the dimensions of administrative empowerment in both international and local companies. Administrative Empowerment "In order to answer this question, a virtual model was developed to reflect the relationship and impact between innovative leadership and administrative empowerment. The research was based on the analytical descriptive approach.  the research community, The company represented the general company for food industries, retrie

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Publication Date
Wed Aug 31 2022
Journal Name
Al-kindy College Medical Journal
A Spotlight on the Experience of E-learning as a Learning Method for the Undergraduate Pediatric Nursing Students in Iraq during the COVID-19 Pandemic
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    The emergence of COVID-19 has resulted in an unprecedented escalation in different aspects of human activities, including medical education. Students and educators across academic institutions have confronted various challenges in following the guidelines of protection against the disease on one hand and accomplishing learning curricula on the other hand. In this short view, we presented our experience in implementing e-learning to the undergraduate nursing students during the present COVID-19 pandemic emphasizing the learning content, barriers, and feedback of students and educators. We hope that this view will trigger the preparedness of nursing faculties in Iraq to deal with this new modality of learning and improve it should t

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Publication Date
Sun Dec 27 2020
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The use of electronic applications in the preparation of operational budgets: An applied research in one of the private sector companies for dairy industry / Baghdad
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A revolution called information revolution has recently invaded the world. It is Currently considered one of the most important properties of development to the countries of the world The criteria provided by computers such as accuracy, speed, time saving Storage and restore have led them to be widely used in economy, industry, agriculture, communications, etc., as well as being the major finder of reengineering the operations of innovation. The use of computers in the preparation of budgets will lead to achieve accuracy. Since, the operation draws upon the statistic and quantity estimations about budget items, the computerized balance sheet may save time and effort of preparing mathematical equations annually. According to the problem o

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Publication Date
Tue May 11 2021
Journal Name
Photonics And Nanostructures - Fundamentals And Applications
The spontaneous emission performance of a quantum emitter coupled to a hybrid plasmonic waveguide with specified output polarization for on-chip plasmonic single-photon source
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Nowadays, most of the on-chip plasmonic single-photon sources emit an unpolarized stream of single photons that demand a subsequent polarizer stage in a practical quantum cryptography system. In this paper, we numerically demonstrated the coupling of the light emitted from a quantum emitter (QE) at 700 nm wavelength to the propagation mode supported by an on-chip hybrid plasmonic waveguide (HPW) polarization rotator. Our results proved that the light emitted is linearly polarized at 0º, 45º/−45º, and 90º with propagation lengths of 5 μm, 3.3 μm, and 3.9 μm, respectively. Moreover, high power-conversion efficiency was obtained from an applied transverse magnetic (TM) mode (0º-polarization) to a transverse electric (TE) (90º-polari

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Publication Date
Tue Jan 01 2019
Journal Name
Journal Of Human Sport And Exercise - 2019 - Spring Conferences Of Sports Science
The use of the electrical stimulation device for the muscles in the limit determines the elbow joint during the lifting of the disabled weightlifting players
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Publication Date
Wed Jan 15 2020
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The responsibility of the administration in compliance with the going concern assumption during the preparation for their financial statements: Research practically at muster of companies
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This research aims to demonstrate the impact of the going concern assumption in different accounting applications to provide a realistic look and more accurate result of activity and financial situation, as well as determining the responsibility of the Company's administration in compliance with the going concern assumption during the preparation for their financial statements, and to clarify the concept of integration between internal audit and external audit about going concern assumption, besides its importance and usefulness on the work of both of the internal auditor and the external auditor, as well as on the company under auditing process.This research purports preparing an internal audit program, including a set of auditing actio

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