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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
Wed Jan 11 2023
Journal Name
Mathematical Problems In Engineering
Bayesian Methods for Estimation the Parameters of Finite Mixture of Inverse Rayleigh Distribution
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Methods of estimating statistical distribution have attracted many researchers when it comes to fitting a specific distribution to data. However, when the data belong to more than one component, a popular distribution cannot be fitted to such data. To tackle this issue, mixture models are fitted by choosing the correct number of components that represent the data. This can be obvious in lifetime processes that are involved in a wide range of engineering applications as well as biological systems. In this paper, we introduce an application of estimating a finite mixture of Inverse Rayleigh distribution by the use of the Bayesian framework when considering the model as Markov chain Monte Carlo (MCMC). We employed the Gibbs sampler and

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Publication Date
Thu Dec 01 2022
Journal Name
Bulletin Of Electrical Engineering And Informatics
A model for incorporating suitable methods of usability evaluation into agile software development
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The challenge to incorporate usability evaluation values and practices into agile development process is not only persisting but also systemic. Notable contributions of researchers have attempted to isolate and close the gaps between both fields, with the aim of developing usable software. Due to the current absence of a reference model that specifies where and how usability activities need to be considered in the agile development process. This paper proposes a model for identifying appropriate usability evaluation methods alongside the agile development process. By using this model, the development team can apply usability evaluations at the right time at the right place to get the necessary feedback from the end-user. Verificatio

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Publication Date
Wed Feb 12 2025
Journal Name
Chemchemtech
A REVIEW OF ANALYTICAL METHODS FOR THE ANALYSIS OF PHARMACEUTICALS IN ENVIRONMENTAL SAMPLES
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One of the main causes for concern is the widespread presence of pharmaceuticals in the environment, which may be harmful to living things. They are often referred to as emerging chemical pollutants in water bodies because they are either still unregulated or undergoing regulation. Pharmaceutical pollution of the environment may have detrimental effects on ecosystem viability, human health, and water quality. In this study, the amount of remaining pharmaceutical compounds in environmental waters was determined using a straightforward review. Pharmaceutical production and consumption have increased due to medical advancements, leading to concerns about their environmental impact and potential harm to living things due to their increa

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Publication Date
Tue Jul 13 2021
Journal Name
Journal Of Craniofacial Surgery
Comparison of Two Botulinum Toxin Injection Methods for Treatment of Excessive Gingival Display
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Background: Hyperfunction of the muscles of the upper lip is considered as the most common cause of excessive gingival display (EGD). The aim of this study was to demonstrate the effectiveness of botulinum toxin (BT) injection as a conservative treatment for EGD due to muscular hyperfunction and to compare the outcome of 2 injection methods. Material and methods: This study included 40 participants who were randomly assigned into 2 groups of 20 each, The first group received 2.5IU BT injection at 1 point per side (2-points group), while the second group received a total of 5 IU of BT at 2 points per side (4-points group). The outcome variables were the reduction in the central and lateral gingival display expressed as the difference between

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Publication Date
Sun Mar 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Measurement of the distance to the central stars of Nebulae by using Expansion methods with Alladin Sky Atlas
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Abstract<p>The usual methods of distance determination in Astronomy parallax and Spectroscopic with Expansion Methods are seldom applicable to Nebulae. In this work determination of the distances to individual Nebulae are calculated and discussed. The distances of Nebulae to the Earth are calculated. The accuracy of the distance is tested by using Aladin sky Atlas, and comparing Nebulae properties were derived from these distance made with statistical distance determination. The results showed that angular Expansions may occur in a part of the nebulae that is moving at a velocity different than the observed velocity. Also the results of the comparison of our spectroscopic distances with the trig</p> ... Show More
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Publication Date
Wed Jan 01 2020
Journal Name
Periodicals Of Engineering And Natural Sciences
Analyzing big data sets by using different panelized regression methods with application: Surveys of multidimensional poverty in Iraq
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Poverty phenomenon is very substantial topic that determines the future of societies and governments and the way that they deals with education, health and economy. Sometimes poverty takes multidimensional trends through education and health. The research aims at studying multidimensional poverty in Iraq by using panelized regression methods, to analyze Big Data sets from demographical surveys collected by the Central Statistical Organization in Iraq. We choose classical penalized regression method represented by The Ridge Regression, Moreover; we choose another penalized method which is the Smooth Integration of Counting and Absolute Deviation (SICA) to analyze Big Data sets related to the different poverty forms in Iraq. Euclidian Distanc

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Publication Date
Sat Dec 15 2018
Journal Name
Journal Of The College Of Education For Women
The Reasons for the Behavior of Bullying school Students in the first grade average from the point of view of teachers and teachers and methods of modification
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 هدف البحث التعرف الى اسباب سلوك التنمر لدى طلاب الصف الاول المتوسط من وجهة نظر المدرسين والمدرسات واساليب تعديله، واستعمل الباحثان المنهج الوصفي واختيار عينة عشوائية من المدرسين والمدرسات في متوسطة أرض الرافدين ومتوسطة الرحمن للبنين وكان عددهم (46) مدرساً ومدرسة بواقع (32) مدرساً و(14) مدرسة، واعتمد الباحثان الاستبانة أداة للتعرف الى اسباب سلوك التنمر واساليب تعديله، واشارت نتائج البحث الى تنوع اسباب التن

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Publication Date
Sun Aug 30 2026
Journal Name
Research On Crops
Effect of organic acid, amino acids and nano-fertilizer on growth, yield and nitrate concentration of lettuce plant under two farming systems
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Publication Date
Wed Dec 18 2019
Journal Name
Baghdad Science Journal
Synthesis, Cytotoxicity, Xanthine Oxidase Inhibition, Antioxidant of New Pyrazolo{3,4 d}Pyrimidine Derivatives
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         Allopurinol derivative were prepared by reacting the (1-chloroacetyl)-2-Hydropyrazolo{3,4-d}pyrimidine-4-oneiwith 5- methoxy- 2-aminoibenzothiazoleiunder certain conditions to obtain new compound  ( N- (2-aminoacetyl (5-methoxy) benzothiazole -2yl) (A4), Reaction of 5-(P-dimethyl amine benzene)-2-amino-1,3,4- oxadiazole in the presence of potassium carbonate anhydrous to yield new  compound (N-(2- aminoacetyl-5-(P-dimethyl amine benzene )-1,3,4-oxadiazoles-2-yl)(A30) and Azo compound (N-(5-(Azo-2-hydroxy-5-amino benzene)-1,3-Diazol-2yl)Allopurinol(A46). The structure of prepared compounds were confirmed by (FT-IR)

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Publication Date
Wed Dec 18 2019
Journal Name
Baghdad Science Journal
Synthesis, Cytotoxicity, Xanthine Oxidase Inhibition, Antioxidant of New Pyrazolo{3,4 d}Pyrimidine Derivatives
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Allopurinol derivative were prepared by reacting the (1-chloroacetyl)-2-Hydropyrazolo{3,4-d}pyrimidine-4-oneiwith 5- methoxy- 2-aminoibenzothiazoleiunder certain conditions to obtain new compound ( N- (2-aminoacetyl (5-methoxy) benzothiazole -2yl) (A4), Reaction of 5-(P-dimethyl amine benzene)-2-amino-1,3,4- oxadiazole in the presence of potassium carbonate anhydrous to yield new compound (N-(2- aminoacetyl-5-(P-dimethyl amine benzene )-1,3,4-oxadiazoles-2-yl)(A30) and Azo compound (N-(5-(Azo-2-hydroxy-5-amino benzene)-1,3-Diazol-2yl)Allopurinol(A46). The structure of prepared compounds were confirmed by (FT-IR) technique and their physical properties. The synthesized compounds were tested for cytotoxicity, Xanthine oxidase inhibiti

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