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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 Jun 04 2018
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis and antimicrobial evaluation with DFT study for new thiazole derivatives
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Two compounds,[2-amino-4-(4-nitro phenyl) 1,3-thiazole],(4) and [2-amino-4-(4-bromo phenyl) 1,3-thiazole],(5), were synthesized by refluxing thiourea (1) with each of  para-ntiro and para-bomophanacyl bromides(2) and (3) respectively, in absolute methanol. Then, by reaction of [5] with 3,5-dinitrobenzoyl chloride in dimethylformamide (DMF) yielded  (6) .On the other hand, reaction of (4) with chloroacetyl chloride in dry benzene afforded (7), which is  upon treatment with thiourea in absolute methanol, af

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Publication Date
Sun Apr 16 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
The Calculation of Binding Energies for Even-Even Mg(A=20,22,28 And 30) Isotopes
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The rotational model symmetry is a strong feature of 1d shell nuclei, where symmetry breaking spin-orbital force is rather weak. The binding energies and low-lying energy spectra of Mg (A=20,22,28 and 30) even-even isotopes have been calculated. The interaction used contains the monopole-monopole, quadrupole-quadrupole and isospin dependent terms. Interaction parameters are fixed so as to reproduce the binding of 8 nucleons in N=8 orbit for Z=12 isotope.
 

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Publication Date
Sun Mar 29 2020
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Using Different Methods to Predict Oil in Place in Mishrif Formation / Amara Oil Field
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The reserve estimation process is continuous during the life of the field due to risk and inaccuracy that are considered an endemic problem thereby must be studied. Furthermore, the truth and properly defined hydrocarbon content can be identified just only at the field depletion. As a result, reserve estimation challenge is a function of time and available data. Reserve estimation can be divided into five types: analogy, volumetric, decline curve analysis, material balance and reservoir simulation, each of them differs from another to the kind of data required. The choice of the suitable and appropriate method relies on reservoir maturity, heterogeneity in the reservoir and data acquisition required. In this research, three types of rese

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Publication Date
Tue Jan 01 2019
Journal Name
Plant Archives
Effect of organic fertilizer sources and application methods on qualitativeand quantitativeapricot (Prunus armeniaca L.) fruit characteristics
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Publication Date
Tue May 01 2018
Journal Name
Journal Of Physics: Conference Series
Synthesis, Characterization and the Corrosion Inhibition Study of Two Schiff Base Ligands Derived From Urea and Thiourea and Their Complexes with Cu(II) and Hg(II) Ions
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Publication Date
Thu Feb 01 2024
Journal Name
Baghdad Science Journal
Predict the Laser Power and Recovery Period in Treatment by Endovenous Laser Ablation (EVLA)
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            Eight patients (3 male and 5 female) were treated in this study by Endovenous Laser Ablation (EVLA); Mathematical models are proposed to estimate the applied laser power and to assess the recovery period. The estimations of the applied laser power and recovery period in these models will be depended mainly on the diameter of the incompetent vein.  In addition, Excel Program was utilized to find the proposed models.  A 1470 nm diode laser up to 15W continuous power (CW) was used in the treatment of venous ulcers by EVLA procedure. Following up by duplex ultrasound was started in the 1st week after the first session until the vein is completely closed. The present study concluded that the relationship both between

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Publication Date
Thu May 04 2023
Journal Name
Journal Of Communicable Diseases
Enhancement of Swarming and Inhibition of Prodigiosin in Serratia marcescens by Glyceryl Trinitrate
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Introduction:Serratia marcescens is a gram-negative pathogen of many species. Its pathogenicity and survival are linked to its capacity to build biofilms as well as its strong inherent resistance to antimicrobials and cleaning agents. Objectives: To analyse the impact of glyceryl trinitrate (GTN) on the gene expression of QS-related genes (rssB, rsmA,and pigP) of S. marcescens. Methodology: The broth microdilution technique estimated the bactericidal effectiveness of glyceryl trinitrate. The presence of rssB, rsmA,and pigP in S. marcescens isolates was detected using PCR. qRT-PCR was used to assess the effect of GTN on rssB, rsmA,and pigPgene expression. Results: The results demonstrated that GTN has no effect on S. marcesce

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Publication Date
Sun Jan 01 2023
Journal Name
Inorganic Chemistry Communications
Detection of nitrotyrosine (Alzheimer's agent) by B24N24 nano cluster: A comparative DFT and QTAIM insight
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A nano-sensor for nitrotyrosine (NT) molecule was found by studying the interactions of NT molecule with new B24N24 nanocages. It was calculated using density functionals in this case. The predicted adsorption mechanisms included physical and chemical adsorption with the adsorption energy of −2.76 to −4.60 and −11.28 to −15.65 kcal mol−1, respectively. The findings show that an NT molecule greatly increases the electrical conductivity of a nanocage by creating electronic noise. Moreover, NT adsorption in the most stable complexes significantly affects the Fermi level and the work function. This means the B24N24 nanocage can detect NT as a Φ–type sensor. The recovery time was determined to be 0.3 s. The sensitivity of pure BN na

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Publication Date
Sun Apr 30 2023
Journal Name
Iraqi Journal Of Science
Automatic Numeral Recognition System Using Local Statistical and Geometrical Features
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     Optical Character Recognition (OCR) research includes computer vision, artificial intelligence, and pattern recognition. Character recognition has garnered a lot of attention in the last decade due to its broad variety of uses and applications, including multiple-choice test data, business documents (e.g., ID cards, bank notes, passports, etc.), and automatic number plate recognition. This paper introduces an automatic recognition system for printed numerals. The automatic reading system is based on extracting local statistical and geometrical features from the text image. Those features are represented by eight vectors extracted from each digit. Two of these features are local statistical (A, A th), and six are local

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Publication Date
Thu Apr 27 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
The Construction of (k,3)-Arcs in PG(2,9) by Using Geometrical Method
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  In this work, we construct projectively distinct (k,3)-arcs in the projective plane PG(2,9) by applying a geometrical method. The cubic curves have been been constructed by using the general equation of the cubic.         We found that there are complete (13,3)-arcs, complete (15,3)-arcs and we found that the only (16,3)-arcs lead to maximum completeness

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