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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 Jul 01 2022
Journal Name
Advanced Powder Technology
Modification of FAU zeolite as an active heterogeneous catalyst for biodiesel production and theoretical considerations for kinetic modeling
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Publication Date
Thu Nov 02 2023
Journal Name
Journal Of Engineering
Prediction Unconfined Compressive Strength for Different Lithology Using Various Wireline Type and Core Data for Southern Iraqi Field
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Unconfined Compressive Strength is considered the most important parameter of rock strength properties affecting the rock failure criteria.  Various research have developed rock strength for specific lithology to estimate high-accuracy value without a core.  Previous analyses did not account for the formation's numerous lithologies and interbedded layers. The main aim of the present study is to select the suitable correlation to predict the UCS for hole depth of formation without separating the lithology. Furthermore, the second aim is to detect an adequate input parameter among set wireline to determine the UCS by using data of three wells along ten formations (Tanuma, Khasib, Mishrif, Rumaila, Ahmady, Maudud, Nahr Um

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Publication Date
Sun Mar 07 2010
Journal Name
Baghdad Science Journal
Evaluation for the Effect of Heat Stable Enterotoxin (a) Produced by Enterotoxigenic Escherichia coli on Different Cancer Cells In Vitro
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This study was conducted for evaluating the cytotoxic effect of heat stable enterotoxin a (STa) produced by enterotoxigenic Escherichia coli on the proliferation of primary cancer cell cultures, obtained from tumor samples that were collected from (13) cancer patients and as follows: (five colon cancer patients, two bladder cancer patients, two breast cancer patients, two stomach cancer patients and two lung cancer patients), and on normal cell line (rat embryonic fibroblast / REF) (in vitro) with the use of different concentrations starting from (1) mg/ml and ending with (0.0002) mg/ml by making two fold serial dilutions by using the 96- well microtiter plate, and in comparison with negative (PBS) and positive (MMC, at concentration

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Publication Date
Fri Sep 30 2022
Journal Name
Journal Of Economics And Administrative Sciences
Choosing the best method for estimating the survival function of inverse Gompertz distribution by using Integral mean squares error (IMSE)
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In this research , we study the inverse Gompertz distribution (IG) and estimate the  survival function of the distribution , and the survival function was evaluated using three methods (the Maximum likelihood, least squares, and percentiles estimators) and choosing the best method estimation ,as it was found that the best method for estimating the survival function is the squares-least method because it has the lowest IMSE and for all sample sizes

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Publication Date
Sun Dec 01 2013
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The application target cost technique by using reverse engineering: An application study in the general company for vegetable oils industry
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The Purpose of this study is mainly to improve the competitive position of products economic units using technique target cost and method reverse engineering and through the application of technique and style on one of the public sector companies (general company for vegetable oils) which are important in the detection of prices accepted in the market for items similar products and processing the problem of high cost which attract managerial and technical leadership to the weakness that need to be improved through the introduction of new innovative solutions which make appropriate change to satisfy the needs of consumers in a cheaper way to affect the decisions of private customer to buy , especially of purchase private economic units to

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Publication Date
Tue Jan 11 2022
Journal Name
3rd International Scientific Conference Of Alkafeel University (iscku 2021)
Elimination of the broadening in X-ray diffraction lines profile for nanoparticles by using the analysis of diffraction lines method
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In this research, the results of the Integral breadth method were used to analyze the X-ray lines to determine the crystallite size and lattice strain of the zirconium oxide nanoparticles and the value of the crystal size was equal to (8.2nm) and the lattice strain (0.001955), and then the results were compared with three other methods, which are the Scherer and Scherer dynamical diffraction theory and two formulas of the Scherer and Wilson method.the results were as followsScherer crystallite size(7.4nm)and lattice strain(0.011968),Schererdynamic method crystallite size(7.5 nm),Scherrer and Wilson methodcrystallite size( 8.5nm) and lattice strain( 0.001919).And using another formula for Schearer and Wilson methodwe obtain the size of the c

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Publication Date
Tue Jun 20 2023
Journal Name
Baghdad Science Journal
Numerical Solutions for the Nonlinear PDEs of Fractional Order by Using a New Double Integral Transform with Variational Iteration Method
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This paper considers a new Double Integral transform called Double Sumudu-Elzaki transform DSET. The combining of the DSET with a semi-analytical method, namely the variational iteration method DSETVIM, to arrive numerical solution of nonlinear PDEs of Fractional Order derivatives. The proposed dual method property decreases the number of calculations required, so combining these two methods leads to calculating the solution's speed. The suggested technique is tested on four problems. The results demonstrated that solving these types of equations using the DSETVIM was more advantageous and efficient

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Publication Date
Sat Nov 22 2025
Journal Name
Sciences Journal Of Physical Education
The impact of a proposal for the curriculum dictated by some of the barriers to the development of motor skills
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The impact of a proposal for the curriculum dictated by some of the barriers to the development of motor skillsA. M. D. Huda Ibrahim RezoukiM. M. Susan Salim DawoodIs the childhood of the most important and most fertile stage of basic education because of their significant impact in building a base on which the stated origin of sound in the early stages older age because the baby at this stage be very vulnerability to environmental factors different surroundings in which to leave their mark on his life in the stages of life other.The Gymnastics of sports long-term training, which begins between the ages very early relative to the rest of other games to reach the stage of the tournament from the age of 13-17 years almost to the women, this a

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Publication Date
Wed Mar 25 2020
Journal Name
International Journal Of Drug Delivery Technology
Detection of Single Nucleotide Polymorphisms (SNPs) for Genes Cause Drug-Resistant in Iraqi Mycobacterium Tuberculosis isolates by new Pyrophosphate Technique.
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In this search, a new pyrophosphate technique was proved. The technique was employed to single- nucleotide polymorphisms (SNPs), which diagnosis using a one-base extension reaction. Three Mycobacterium tuberculosis genes were chosen (Rpob, InhA, KatG) genes. Fifty-four specimens were used in this study fifty-three proved as drug-resistant specimens by The Iraqi Institute of Chest and Respiratory Diseases in Baghdad.; also one specimen was used as a negative control. The steps of this technique were by used a specific primer within each aliquot that has a short 3-OH end of the base of the target gene that was hybridized to the single-stranded DNA template. Then, the Taq polymerase enzyme and one of either α-thio-dATP, dTTP, dGTP, or dCTP

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Publication Date
Fri Jan 01 2016
Journal Name
Plantarchives
Communicational sources used by the agricultural agent to transfer agricultural infromation for rice farmers in Alabbassia / Najaf Al-Ashraf Governorate
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