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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 Mar 10 2021
Journal Name
Baghdad Science Journal
â- structure properties ofZn-Phthalocyanine organic semi-conductor
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The x-ray fluorescence (XRF) of Znpc molecule with (flow of Ar) and Znpc molecule with (grow in N2) showed two peaks at (8.5and 9.5 Kv) referring to orbital transition ) K?-shell & K?-shell) respectively. The study of x-ray diffraction (XRD) where it was observed good growth of the crystal structure as a needle by the sublimation technique with a ?-phase of (monoclinic structure ) . Using Bragg equation the value of the interdistance of the crystalline plane (d-value) were calculated. We noticed good similarity with like once in the American Standards for Testing Material (ASTM) .Powder Diffraction File (PDF) Program was used to ensure the information obtained from (ASTM) . The output of (PDF) was compared with celn program, where the val

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Publication Date
Thu Dec 20 2018
Journal Name
Advanced Electronic Materials
Scaling of High‐Performance Organic Permeable Base Transistors
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Organic permeable‐base transistors (OPBTs) show potential for high‐speed, flexible electronics. Scaling laws of OPBTs are discussed and it is shown that OPBT performance can be increased by reducing their effective device area. Comparing the performance of optimized OPBTs with state‐of‐the‐art organic field‐effect transistors (OFETs), it is shown that OPBTs have a higher potential for an increased transit frequency. Not only do OPBTs reach higher transconductance values without the need for sophisticated structuring techniques, but they are also less sensitive to parasitic contact resistances. With the help of a 2D numerical model, the reduced contact resistances of OPBTs are explained by a homogeneous injection of current acros

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Publication Date
Sat Jun 01 2013
Journal Name
Journal Of Economics And Administrative Sciences
Comparison Ridge regression method with some classical methods to estimate the parameters of Lomax distribution by simulation
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Abstract

In this research provide theoretical aspects of one of the most important statistical distributions which it is Lomax, which has many applications in several areas, set of estimation methods was used(MLE,LSE,GWPM) and compare with (RRE) estimation method ,in order to find out best estimation method set of simulation experiment (36) with many replications  in order  to get mean square error and used it to make compare , simulation experiment  contrast with (estimation method, sample size ,value of location and shape parameter) results show that estimation method effected by simulation experiment factors and ability of using other estimation methods such as(Shrinkage, jackknif

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Publication Date
Sun Dec 20 2020
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The tax examination by using some statistical methods: An applied research in the General Commission of taxes
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this research aims at a number of objectives including Developing the tax examination process and raise its efficiency without relying on comprehensive examination method using some statistical methods in the tax examination and Discussing the most important concepts related to the statistical methods used in the tax examination and showing its importance and how they are applied. the research represents an applied study in the General Commission of taxes. In order to achieve its objectives the research has used in the theoretical side the descriptive approach (analytical), and in the practical side Some statistical methods applied to the sample of the final accounts for the contracting company (limited) and the pharmaceutical industry (

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Publication Date
Sat Jun 01 2024
Journal Name
Journal Of Ecological Engineering
Using Machine Learning Algorithms to Predict the Sweetness of Bananas at Different Drying Times
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Publication Date
Sat Jan 13 2018
Journal Name
Journal Of Engineering
Regression Analysis Models to Predict the 28 -day Compressive Strength Using Accelerated Curing Tests
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Regression analysis models are adopted by using SPSS program to predict the 28-day compressive strength as dependent variable and the accelerated compressive strength as independent variable. Three accelerated curing method was adopted, warm water (35ºC) and autogenous according to ASTM C C684-99 and the British method (55ºC) according to BS1881: Part 112:1983. The experimental concrete mix design was according to ACI 211.1. Twenty eight concrete mixes with slump rang (25-50) mm and (75-100)mm for rounded and crushed coarse aggregate with cement content (585, 512, 455, 410, 372 and 341)Kg/m3.

      The experimental results showed that the acc

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Publication Date
Tue Jan 01 2019
Journal Name
Diabetes & Metabolic Syndrome: Clinical Research & Reviews
Nephrotic range proteinuria; does it predict lung involvement in patients with type 2 diabetes
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Publication Date
Tue Jan 01 2019
Journal Name
Diabetes & Metabolic Syndrome: Clinical Research & Reviews
Nephrotic range proteinuria; does it predict lung involvement in patients with type 2 diabetes
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Publication Date
Mon May 06 2024
Journal Name
Journal Of Ecological Engineering
Using Machine Learning Algorithms to Predict the Sweetness of Bananas at Different Drying Times
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The consumption of dried bananas has increased because they contain essential nutrients. In order to preserve bananas for a longer period, a drying process is carried out, which makes them a light snack that does not spoil quickly. On the other hand, machine learning algorithms can be used to predict the sweetness of dried bananas. The article aimed to study the effect of different drying times (6, 8, and 10 hours) using an air dryer on some physical and chemical characteristics of bananas, including CIE-L*a*b, water content, carbohydrates, and sweetness. Also predicting the sweetness of dried bananas based on the CIE-L*a*b ratios using machine learn- ing algorithms RF, SVM, LDA, KNN, and CART. The results showed that increasing the drying

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Publication Date
Wed Jun 18 2014
Journal Name
Geological Quarterly
Stable carbon and nitrogen isotopes and elemental composition and origin of organic matter from the Euphrates, Injana and Dibdibba formations in Iraq: discrimination between marine and terrestrial environments
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