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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 Apr 15 2020
Journal Name
Al-mustansiriyah Journal Of Science
Adaptation Proposed Methods for Handling Imbalanced Datasets based on Over-Sampling Technique
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Classification of imbalanced data is an important issue. Many algorithms have been developed for classification, such as Back Propagation (BP) neural networks, decision tree, Bayesian networks etc., and have been used repeatedly in many fields. These algorithms speak of the problem of imbalanced data, where there are situations that belong to more classes than others. Imbalanced data result in poor performance and bias to a class without other classes. In this paper, we proposed three techniques based on the Over-Sampling (O.S.) technique for processing imbalanced dataset and redistributing it and converting it into balanced dataset. These techniques are (Improved Synthetic Minority Over-Sampling Technique (Improved SMOTE),  Border

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Publication Date
Tue Dec 16 2014
Journal Name
Iraqi National Journal Of Chemistry
Synthesis of Novel Heterocyclic Compounds via Schiff bases
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In the present study a series of some four-,five-and seven-membered heterocyclic compounds have been synthesized by the reaetion of Schiff bases (1a,b) with chloroacetyl chloride, sodium azide, thioglycolic acid or various anhydrides to give azetidinone (2a,b), tetrazole (3a,b), thiazolidinone (4a,b) and 1,3-oxazepine derivatives (5-8a,b) respectively. Schiff bases (1a,b)were prepared from the reaction of p-toluidine with aromatic aldehydes. All synthesized compounds were characterized by physical properties and spectral data.

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Publication Date
Mon Oct 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
Comparison of the statistical methods used to Forecast the size of the Iraqi GDP for the two sectors (public and private) for the period (2025-2016)
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Gross domestic product (GDP) is an important measure of the size of the economy's production. Economists use this term to determine the extent of decline and growth in the economies of countries. It is also used to determine the order of countries and compare them to each other. The research aims at describing and analyzing the GDP during the period from 1980 to 2015 and for the public and private sectors and then forecasting GDP in subsequent years until 2025. To achieve this goal, two methods were used: linear and nonlinear regression. The second method in the time series analysis of the Box-Jenkins models and the using of statistical package (Minitab17), (GRETLW32)) to extract the results, and then comparing the two methods, T

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Publication Date
Wed Mar 01 2023
Journal Name
Journal Of Ovonic Research
Effect of reduced graphene oxide hybridization on ZnO nanoparticles sensitivity to NO2 gas: A DFT study
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In the present work, a density functional theory (DFT) calculation to simulate reduced graphene oxide (rGO) hybrid with zinc oxide (ZnO) nanoparticle's sensitivity to NO2 gas is performed. In comparison with the experiment, DFT calculations give acceptable results to available bond lengths, lattice parameters, X-ray photoelectron spectroscopy (XPS), energy gaps, Gibbs free energy, enthalpy, entropy, etc. to ZnO, rGO, and ZnO/rGO hybrid. ZnO and rGO show n-type and p-type semiconductor behavior, respectively. The formed p-n heterojunction between rGO and ZnO is of the staggering gap type. Results show that rGO increases the sensitivity of ZnO to NO2 gas as they form a hybrid. ZnO/rGO hybrid has a higher number of vacancies that can b

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Publication Date
Mon Jun 22 2015
Journal Name
Photonic Sensors
Capacitive-resistive measurements of cobalt-phthalocyanine organic humidity sensors
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Publication Date
Mon Jun 22 2015
Journal Name
Photonic Sensors
Capacitive-resistive measurements of cobalt-phthalocyanine organic humidity sensors
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Publication Date
Thu Aug 11 2016
Journal Name
Advanced Materials
Contact Resistance Effects in Highly Doped Organic Electrochemical Transistors
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Publication Date
Tue May 30 2023
Journal Name
Iraqi Journal Of Science
Coating of Carbon Nanotubes Using Chemical Method to Enhance the Corrosion Protection of Copper and Aluminum Metals in Seawater Medium
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     In this study, carbon nanotubes were prepared using a pure chemical method modified similar to the Hummers method with simple changes in the work steps. The carbon nanotubes were then coated and reduced on copper and aluminum metals using the electrodeposition method (EDP) for corrosion protection application in seawater medium (NaCl 3.5%) at four different temperatures: 20, 30, 40, and 50 °C, which were studied using three electrode potentiostats. All corrosion measurements, thermodynamics, and kinetics parameters were nominated from Tafel plots. The films deposited by the carbon nanotubes were examined by the SEM technique, and this technique showed the formation of carbon nanotubes.

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Publication Date
Tue Feb 28 2023
Journal Name
Iraqi Journal Of Science
Modified Multi-Criteria Decision Making Methods to Assess Classification Methods
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      During the last few decades, many academic and professional groups gave attention to adopting the multi-criteria decision-making methods in a variety of contexts for decision-making that are given to the diversity and sophistication of their selections. Five different classification methods are tested and assessed in this paper. Each has its own set of five attribute selection approaches. By using the multi-criteria decision-making procedures, these data can be used to rate options. Technique for order of preference by similarity to ideal solution (TOPSIS) is designed utilizing a modified fuzzy analytic hierarchy process (MFAHP) to compute the weight alternatives for TOPSIS in order to obtain the confidence value of each class

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Publication Date
Tue Mar 02 2021
Journal Name
Humanitarian And Natural Sciences Journal
THE LINGUISTIC STRUCTURES OF THE HISTORIANS ALYAQOUBI (284 AH / 897 AD) ARE A MODEL
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The research in the linguistic structures of the historians Al-Yaqoubi is considered a model of the important topics in historical studies in general, given its importance in the lives of peoples due to its connotations and meanings that summarize interpretation, clarification, and prolonged speech, as it includes life meanings with many dimensions, these structures have been used in historical incidents Important, and throughout the different ages, as it can be used to support an opinion, solve problems, prove evidence, increase wisdom, and it needs rich life experiences, and a sound language, to use it, and needs a wide absorptive capacity for the recipient, the research included linguistic structures in the achievement of science , Lingu

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