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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
Tue Mar 30 2021
Journal Name
Journal Of Economics And Administrative Sciences
Comparison of Some Methods for Estimating Parameters of General Linear Model in Presence of Heteroscedastic Problem and High Leverage Points
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Linear regression is one of the most important statistical tools through which it is possible to know the relationship between the response variable and one variable (or more) of the independent variable(s), which is often used in various fields of science. Heteroscedastic is one of the linear regression problems, the effect of which leads to inaccurate conclusions. The problem of heteroscedastic may be accompanied by the presence of extreme outliers in the independent variables (High leverage points) (HLPs), the presence of (HLPs) in the data set result unrealistic estimates and misleading inferences. In this paper, we review some of the robust

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Publication Date
Tue Jan 01 2019
Journal Name
International Journal Of Agricultural And Statistical Sciences,
The comparison of several methods for calculating the degree of heritability and calculating the number of genes II. Yield components
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Publication Date
Tue Dec 31 2024
Journal Name
Anbar Journal Of Agricultural Sciences
EFFECT OF ACIDS AND ORGANIC NUTRIENTS ON CAULIFLOWER GROWTH AND YIELD AND WATER USE EFFICIENCY AND FERTILIZER PRODUCTIVITY OF A MODIFIED NFT HYDROPONICS SYSTEM
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Publication Date
Sun Mar 02 2014
Journal Name
Baghdad Science Journal
With Solvent Extraction Method, and via new Organic Reagent 2-(Benzo thiazolyl azo)-4,5- Diphenyl Imidazole for Spectrophotometric Determination of Copper (II) in different Samples
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The new organic reagent 2-[Benzo thiazolyl azo]-4,5-diphenyl imidazole was prepared and used as complexing agent for separation and spectrophotometric determination of Cu2+ ion in some samples include plants, soil, water and human blood serum. Initially determined all factors effect on extraction method and the results show optimum pH was (pHex=9), optimum concentration was 40?g/5mLCu2+ and optimum shaking time was (15min.), as well stoichiometry study appears the complex structure was 1:1 Cu2+: BTADPI. Interferences effect of cations were studied. Synergism effect shows MIBK gave increasing in distribution ratio (D). Organic solvent effect appears there is no any linear relation between dielectric constant for organic solvent used and dis

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Publication Date
Wed Nov 16 2016
Journal Name
Acs Applied Materials & Interfaces
Minority Currents in n-Doped Organic Transistors
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Publication Date
Thu Dec 01 2016
Journal Name
Organic Electronics
Charge trapping in doped organic Zener diodes
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Publication Date
Fri Sep 20 2019
Journal Name
Iop Conference Series: Materials Science And Engineering
Heterojunction Solar cell(NiPcTs/CdS)organic/inorgan
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In the present study, thin films of organic semiconductors Nickel PhthalocyanineTetrasulfonic Acid Tetrasodium Salt (NiPcTs) and inorganic semiconductor (CdS) prepared from the mixing of liquids for thesetwomaterials with different size ratios by the spin coating method on pre-patterned (Fluorine-doped Tin Oxide) FTO coated glass substrates and then the manufacture of solar cells. The properties of solar cells the study through the optical properties (absorption spectra, absorption coefficient, power gap) and electrical characteristics (continuous onductivity, Hall Effect and cell efficiency measurements) and Was obtainedThe efficiency of a multiple solar cell ranging from (0.16-13.2 %)

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Publication Date
Fri May 11 2018
Journal Name
Nanotechnology
Doped bottom-contact organic field-effect transistors
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Publication Date
Mon Jun 19 2023
Journal Name
Journal Of Engineering
Organic Solid Waste in Vessel Composting System
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Low-level microbial activity due to the production of organic acids is a recognized problem during the initial phase of food waste composting. Increasing such activity levels by adjusting the pH values during the initial composting phase is the primary objective to be investigated. In this study, sodium acetate (NaoAc) was introduced as an amendment to an in-vessel composting system. NaoAc was added when the pH of the compost mixture reached a low level (pH < 5), the addition increased pH to 5.8. This had a positive effect on the degradation of organic materials i.e. the formation of methane gas compared to the results without NaoAc addition.

The results also proved that anaerobic-aerobic in-vessel composting could reduce the

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Publication Date
Sun Jul 02 2017
Journal Name
Journal Of Educational And Psychological Researches
Down Syndrome causes, symptoms, and most important methods of functional treatment
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This study is descriptive and theory of Dawn syndrome as the problem of research lies in the need to identify the identification of the causes of Dawn syndrome and its symptoms and methods of dealing with it, which has become a problem that needs treatment, especially after the numbers have become high in Iraq, which has not yet taken the necessary importance for treatment and care.

The objectives of the research were summarized in the identification of the most important causes of Dawn syndrome and its symptoms and diagnosis and ways or methods of dealing with people with Dawn syndrome in order to develop therapeutic plans for him.

       

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