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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
Fri Feb 01 2019
Journal Name
Journal Of Physics: Conference Series
Study the Electronic Properties of Boron Nitride Diamondiod Nanostructure using Ab-initio DFT
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Publication Date
Sat Dec 31 2022
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
EFFECT OF ORGANIC FERTILIZER SOURCRS AND CHEMICL FERTILIZATION ON SOME SOIL PHYSICL TRAITS AND YIELD OF SUMMER SQUASH (Cucurbta Pepo L.): EFFECT OF ORGANIC FERTILIZER SOURCRS AND CHEMICL FERTILIZATION ON SOME SOIL PHYSICL TRAITS AND YIELD OF SUMMER SQUASH (Cucurbta Pepo L.)
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ABSTRACT

            The results showed that the organic fertilizer mixture (1:1) 30 tons/ha with chemical fertilization recorded the lowest level of bulk density of 1.2 g/cm3, the organic fertilizer mixture (1:1) 30 tons/ha with chemical fertilization recorded the highest percentage of aggregation stability amounting to 16.17%, the organic fertilizer palm fronds recorded the highest level of ready water with an average of 5.50 cm3/cm3 and the organic fertilizer mixture (1:1) 30 tons/ha without chemical fertilization recorded the highest level of ready water as it reached 6.93%, the or

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Publication Date
Wed Jan 01 2020
Journal Name
Periodicals Of Engineering And Natural Sciences
Comparison between the estimated of nonparametric methods by using the methodology of quantile regression models
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This paper study two stratified quantile regression models of the marginal and the conditional varieties. We estimate the quantile functions of these models by using two nonparametric methods of smoothing spline (B-spline) and kernel regression (Nadaraya-Watson). The estimates can be obtained by solve nonparametric quantile regression problem which means minimizing the quantile regression objective functions and using the approach of varying coefficient models. The main goal is discussing the comparison between the estimators of the two nonparametric methods and adopting the best one between them

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Publication Date
Wed Dec 12 2018
Journal Name
Iop Conference Series: Materials Science And Engineering
Extraction of Essential Oil from Iraqi<i>Eucalyptus Camadulensis</i>Leaves by Water Distillation Methods
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The extraction of Eucalyptus oil from Iraqi Eucalyptus Camadulensis leaves was studded using water distillation methods. The amount of Eucalyptus oil has been determined in a variety of extraction temperature and agitation speed. The effect of water to Eucalyptus leaves (solvent to solid) ratio and particle size of Eucalyptus leaves has been studied in order to evaluate the amount of Eucalyptus oil. The optimum experimental condition for the Eucalyptus oil extraction was established as follows: 100˚C extraction temperature, 200 rpm agitation speed; 0.5 cm leave particle size and 6:1 ml: g amount of water to eucalyptus leaves Ratio.

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Publication Date
Wed Mar 30 2022
Journal Name
College Of Islamic Sciences
The adequacy of determining the direction of Qibla by modern methods in the Islamic jurisprudence
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    This Paper aims to know the modern approaches of determining the Qiblah and its ruling in Islamic Faqah, as well as to find out the required in the identity of the Qiblah or the eye, and the care of the advanced Jurists in this matter, and to present some of their sayings on the issue. we have followed the Descriptive analytical method of the aspects of the jurists ’difference in what is required when facing the qiblah either the eye or aspect, the approach of several demands branched out from each topic, which were answered in the theoretical framework of the research, and the research concluded with the most important results: The need to receive the eye of the qiblah for the worshiper who is close to it and it is no

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Publication Date
Sun Jan 01 2017
Journal Name
Biochemical And Cellular Archives
Effect of adding wheat peat and spraying with its extract and organic nutrient vegeamino on growth and yield of red cabbage
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Publication Date
Sun Jun 07 2015
Journal Name
Baghdad Science Journal
Separation and Determination of Some Organic Acids in Dry Calyces of Iraqi Hibiscus Sabdariffa Linn
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A new reversed phase- high performance liquid chromatographic (RP-HPLC) method with Ultraviolet-Visible spectrophotometry has been optimized and validated for the simultaneous extraction and determination of organic acids present in Iraqi calyces of Hibiscus Sabdraffia Linn. The method is based on using ultrasonic bath for extracting organic acids. Limit of detection in µg/ml of Formic acid, Acetic acid, Oxalic acid, Citric acid, Succinic acid, Tartaric acid, and Malic acid 126.8498×10-6, 113.6005×10-6, 97.0513×10-6, 49.7925×10-6, 84.0753×10-6, 92.6551×10-6, and 106.1633×10-6 ,respectively. The concentration of organic acids found in dry spacemen of calyces of Iraqi Hibiscus Sabdraffia Linn. under study: Formic acid, Acetic acid,

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Publication Date
Fri Mar 19 2021
Journal Name
Plant Archives 21 (1), 1463-1469‏
Effect of addition of organic fertilizer and rootstock in Lemon transplants exposed to water stress‏
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Publication Date
Fri Jan 01 2021
Journal Name
‏ Plant Archives 21 (1), 1458-1462‏
EFFECT OF ROOTSTOCK TYPE, ORGANIC FERTILIZER AND IRRIGATION INTERVALS ON GROWTH OF" MAHALI" LEMON TRANSPLANTS‏
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Publication Date
Tue Jan 08 2019
Journal Name
Iraqi Journal Of Physics
The structure and optical properties of organic semiconductor bulk hetrojunction blend (NiPcTs/Alq3) thin films
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The effect of heat treatment on the optical properties of the bulk heterojunction blend nickel (II) phthalocyanine tetrasulfonic acid tetrasodium salt and Tris (8-hydroxyquinolinato) Aluminum (NiPcTs/Alq3) thin films which prepared by spin coating was described in this study. The films coated on a glass substrate with speed of 1500 rpm for 1.5 min and treated with different annealing temperature (373, 423 and 473) K. The samples characterized using UV-Vis, X ray diffraction and Fourier transform Infrared (FTIR) spectra, XRD patterns indicated the presence of amorphous and polycrystalline blend (NiPcTs/Alq3). The results of UV visible shows that the band gap increase with increasing the annealing temperature up to 373 K and decreases with

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