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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 Apr 01 2024
Journal Name
Journal Of Environmental Chemical Engineering
A critical review describes wastewater photocatalytic detoxification over Bi5O7I-based heterojunction photocatalysts: Characterizations, mechanism insight, and DFT calculations
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Publication Date
Fri Nov 30 2007
Journal Name
Alustath Journal For Human And Social Sciences
Plagiarism in Theses and Dissertations: Methods of Detecting and Avoiding
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The present study aims at identifying the styles, procedures of Iraqi universities to avoid plagiarism and evaluate these steps, also to evaluate the form prepared by the Directory of Scientific Supervision and Evaluation, Ministry of Higher Education and Scientific Research. The study uses documentary style, 150 teachers in the following colleges (Education Ibn Rushd, Languages and Arts) in university of Baghdad whom already used the aforementioned list were the sample of the study and they asked to give their opinions about the list.The study consists of five sections, first one deals with general view, second explains plagiarism and its types, shapes and reasons,third tackles with ways of detecting plagiarism, its programs, consequences

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Publication Date
Fri Mar 01 2024
Journal Name
Physical Chemistry Research
Exploring the Potential of Quantum Chemical Calculations for Synthesized Quinazoline Derivatives as Superior Corrosion Inhibitors in Acidic Environment
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Hydrochloric acid (HCl) is a substance that is frequently utilized in industrial operations for important tasks such as chemical cleaning and pickling metallic surfaces.Therefore, the corrosion inhibition ability of three newly synthesized quinazoline derivatives namely, 3-allyl-2-(propylthio) quinazolin-4(3H)-one) (APQ), (3-allyl-2-(allylthio) quinazolin-4(3H)-one) (AAQ), (3-allyl- 2-( Prop -2-yn -1-ylthio) Quinazolin - 4 (3H) - one) (AYQ) were theoretically determined and these compounds were characterized using Fourier Transform Infra-Red (FTIR) and 1H and 13C Nuclear Magnetic Resonance (NMR) spectroscopic. A series of quantum chemical properties of these derivatives: EHOMO, ELUMO, energy gap (ΔE),dipole moment (μ), hardness (η), soft

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Publication Date
Thu Dec 01 2011
Journal Name
Engineering Analysis With Boundary Elements
Numerical solution of two-dimensional mixed problems with variable coefficients by the boundary-domain integral and integro-differential equation methods
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Publication Date
Wed Jun 03 2026
Journal Name
Applied Physics A
Hydrogen sulfide (H2S) gas sensor based on cobalt-manganese spinel oxide (MnCo2O4) prepared by chemical precipitation and green synthesis methods
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Hydrogen sulfide (H₂S) gas sensor based on cobalt–manganese spinel oxide MnCo₂O₄ thin films that were prepared by chemical precipitation and green synthesis methods. Structural, morphological, and compositional characterizations of MnCo₂O₄ thin films were performed using XRD, FE-SEM, EDS, and AFM. It was found through XRD patterns that MnCo₂O₄ was formed in a cubic spinel structure for both methods; however, the chemically precipitated thin films possessed better crystallinity and larger crystallite sizes, whereas the green-synthesized films exhibited slightly lower crystallinities and smaller sizes, as evidenced by the broader peaks observed. In addition, FE-SEM and AFM images revealed that the MnCo₂O₄ films prepared by

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Publication Date
Fri Oct 26 2018
Journal Name
Journal Of Planner And Development
Alternative Methods for Decreasing Infrastructure Deficiencies in Iraq
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Publication Date
Mon Aug 14 2017
Journal Name
International Journal Of Intelligent Computing And Cybernetics
Two efficient methods for solving Schlömilch’s integral equation
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Purpose

In this paper, the exact solutions of the Schlömilch’s integral equation and its linear and non-linear generalized formulas with application are solved by using two efficient iterative methods. The Schlömilch’s integral equations have many applications in atmospheric, terrestrial physics and ionospheric problems. They describe the density profile of electrons from the ionospheric for awry occurrence of the quasi-transverse approximations. The paper aims to discuss these issues.

Design/methodology/approach

First, the authors apply a regularization meth

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Publication Date
Sun Sep 03 2023
Journal Name
Misan Journal Of Academic Studies
A review on various methods for dehazing images
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In this paper, a literature survey was introduced to study of enhancing the hazy images , because most of the images captured in outdoor images have low contrast, color distortion, and limited visual because the weather conditions such as haze and that leads to decrease the quality of images capture. This study is of great importance in many applications such as surveillance, detection, remote sensing, aerial image, recognition, radar, etc. The published researches on haze removal are divided into several divisions, some of which depend on enhancement the image, some of which depend on the physical model of deformation, and some of them depend on the number of images used and are divided into single-image and multiple images dehazing model

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Publication Date
Wed Sep 01 2021
Journal Name
International Journal Of Nonlinear Analysis And Application
Suggested methods for prediction using semiparametric regression function
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Ferritin is a key organizer of protected deregulation, particularly below risky hyperferritinemia, by straight immune-suppressive and pro-inflammatory things. , We conclude that there is a significant association between levels of ferritin and the harshness of COVID-19. In this paper we introduce a semi- parametric method for prediction by making a combination between NN and regression models. So, two methodologies are adopted, Neural Network (NN) and regression model in design the model; the data were collected from مستشفى دار التمريض الخاص for period 11/7/2021- 23/7/2021, we have 100 person, With COVID 12 Female & 38 Male out of 50, while 26 Female & 24 Male non COVID out of 50. The input variables of the NN m

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Publication Date
Sat Dec 01 2012
Journal Name
Journal Of Engineering
Different Resolution Merging Methods For Environmental Areas Extraction
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The usage of remote sensing techniques in managing and monitoring the environmental areas is increasing due to the improvement of the sensors used in the observation satellites around the earth. Resolution merge process is used to combine high resolution one band image with another one that have low resolution multi bands image to produce one image that is high in both spatial and spectral resolution. In this work different merging methods were tested to evaluate their enhancement capabilities to extract different environmental areas; Principle component analysis (PCA), Brovey, modified (Intensity, Hue ,Saturation) method and High Pass Filter methods were tested and subjected to visual and statistical comparison for evaluation. Both visu

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