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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
Thu Jul 10 2025
Journal Name
Journal Of Systems Science And Mathematical Sciences
SCREENING TESTS FOR DISEASE RISK HAPLOTYPE SEGMENTS IN GENOME BY USE OF PERMUTATION
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The haplotype association analysis has been proposed to capture the collective behavior of sets of variants by testing the association of each set instead of individual variants with the disease.Such an analysis typically involves a list of unphased multiple-locus genotypes with potentially sparse frequencies in cases and controls.It starts with inferring haplotypes from genotypes followed by a haplotype co-classification and marginal screening for disease-associated haplotypes.Unfortunately,phasing uncertainty may have a strong effects on the haplotype co-classification and therefore on the accuracy of predicting risk haplotypes.Here,to address the issue,we propose an alternative approach:In Stage 1,we select potential risk genotypes inste

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Publication Date
Mon May 22 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Study of the Optical Properties for ZnS Thin Film Irradiated by CO2 Laser
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In this study ZnS thin film was prepared by using thermal evaporation vacuum technique under the pressure (10-6) Torr on glass substrate at room temperature and annealing at 523 K Samples were irradiated to CO2 laser of power (1 watt) and wave length (10.6) μm at distance 10 cm from the source during (5 sec). The absorbance spectra was recorded by using UV-visible spectrophotometer and used to calculated some of optical properties investigated including their transmittance, reflectance spectra, energy gap, and extinction coefficient. From the result of thin films samples at room temperature and at 523 K, we conclude that the irradiation by laser causes a decrease in the transmittance and increasing in reflection and extinction coeffic

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Publication Date
Sun Feb 03 2019
Journal Name
Iraqi Journal Of Physics
Determination of some characteristics of comet’s gases by photometry method for comet Hyakutake
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The present paper focuses on the study of some characteristics of
comets ions by photometry method which represent by CCD camera
which it provide seeing these images in a graded light. From 0-255
when Zero (low a light intensity) and 255 (highlight intensity). These
differences of photonic intensity can be giving us a curve which
appear from any line of this image.
From these equations the focus is concentrating on determine the
temperature distribution, velocity distribution, and intensity number
distribution which is give number of particles per unit volume.
The results explained the interaction near the cometary nucleus
which is mainly affected by the new ions added to the density of the
solar wind, th

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Publication Date
Tue Sep 27 2016
Journal Name
Mine Water Environ.
Dominant Mechanisms for Metal Removal from Acidic Aqueous Solutions by Cement Kiln Dust
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Publication Date
Sun Aug 06 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Approximation Solutions for System of Linear Fredhom Integral Equations by Using Decomposition Method
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In this paper, the Decomposition method was used to find approximation solutions for a system of linear Fredholm integral equations of the second kind. In this method the solution of a functional equations is considered as the sum of an infinite series usually converging to the solution, and Adomian decomposition method for solving linear and nonlinear integral equations. Finally, numerical examples are prepared to illustrate these considerations.

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Publication Date
Sat Oct 01 2022
Journal Name
Journal Of Computational Science
Novel approximate solution for fractional differential equations by the optimal variational iteration method
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Publication Date
Sat Dec 30 2023
Journal Name
Journal Of Economics And Administrative Sciences
The Cluster Analysis by Using Nonparametric Cubic B-Spline Modeling for Longitudinal Data
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Longitudinal data is becoming increasingly common, especially in the medical and economic fields, and various methods have been analyzed and developed to analyze this type of data.

In this research, the focus was on compiling and analyzing this data, as cluster analysis plays an important role in identifying and grouping co-expressed subfiles over time and employing them on the nonparametric smoothing cubic B-spline model, which is characterized by providing continuous first and second derivatives, resulting in a smoother curve with fewer abrupt changes in slope. It is also more flexible and can pick up on more complex patterns and fluctuations in the data.

The longitudinal balanced data profile was compiled into subgroup

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Publication Date
Wed Nov 01 2017
Journal Name
Journal Of Economics And Administrative Sciences
Estimate missing value by use analyses of covariance method for split block-design
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The research aims to estimate missing values using covariance analysis method Coons way to the variable response or dependent variable that represents the main character studied in a type of multi-factor designs experiments called split block-design (SBED) so as to increase the accuracy of the analysis results and the accuracy of statistical tests based on this type of designs. as it was noted in the theoretical aspect to the design of dissident sectors and statistical analysis have to analyze the variation in the experience of experiment )SBED) and the use of covariance way coons analysis according to two methods to estimate the missing value, either in the practical side of it has been implemented field experiment wheat crop in

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Publication Date
Fri Mar 01 2019
Journal Name
Iran. J. Chem. Chem. Eng.
Biochar from orange (Citrus sinensis) peels by acid activation for methylene blue adsorption
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Publication Date
Sat Oct 01 2022
Journal Name
Journal Of Computational Science
Novel approximate solution for fractional differential equations by the optimal variational iteration method
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