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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 Oct 01 2008
Journal Name
Saudi Medical Journal
The therapeutic and prophylactic role of oral zinc sulfate in management of recurrent aphthous stomatitis (ras) in comparison with dapsone.
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KE Sharquie, RA Najim, RK Al-Hayani, AA Al-Nuaimy, DM Maroof, Saudi medical journal, 2008 - Cited by 74

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Publication Date
Mon Feb 28 2022
Journal Name
Journal Of Educational And Psychological Researches
The Effect of the Strategy of Cognitive Discrepancy in the Achievement of Literature and Texts among the Fourth-Stage Students
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The present research aims at identifying the effect of the cognitive discrepancy strategy on the fourth-stage students’ achievement in literature and texts. The researcher adopted the null hypothesis: there is no statistically significant difference at the level (0.05) between the average grades of the experimental group who study literature and texts following the discrepancies strategy, and those who follow the traditional method. A post-achievement test of (60) paragraphs was administered to (6) students as the study sample. The results showed that the experimental group who studied literature and texts with the strategy of cognitive achieved better than the control group who followed the traditional method in the post-achievement t

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Publication Date
Wed May 16 2018
Journal Name
Asian Journal Of Chemistery
Study of Physical and Spectral Properties of Quaternary System of 2,5-Hexadione+Cyclopentanol+Cyclohexanol+3-Heptanol Mixture at 298 K
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Publication Date
Mon Jan 01 2024
Journal Name
Vitae
Evaluation of Cytotoxic effect of Moringa peregrina seeds on Oral Cancer, CAL 27 Cell Line and Red Blood Cells Hemolysis
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Background: Moringa peregrina Forssk is a well-known plant in ethnomedicine due to its widespread uses in various diseases like cough, wound healing, rhinitis, fever, and detoxification. The plant seeds contain compounds that are cytotoxic to many cancer cells. During the therapeutic use of plants via the oral route, some compounds present in the plants may be cytotoxic to normal cell lines and red blood cells. Objective: This study was the first report of investigation of the cytotoxic profile on oral cancer, CAL 27, cell line, and hemolytic activities on human erythrocytes of Moringa peregrina seeds ethanolic extract (MPSE). Methods: MPSE was screened for its cytotoxic effect against oral cancer, CAL 27, cell line using 3-(4, 5-di

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Publication Date
Mon Feb 09 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Antibacterial effects of mineral trioxide aggregate and Biodentine TM after the addition of different concentrations of black seed aqueous solutions
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Background: Mineral Trioxide Aggregate (MTA) and BiodentineTM cements are new materials with numerous exciting clinical applications. Both have appreciable properties which include good physical properties and the ability to stimulate tissue regeneration as well as good antibacterial effects. The aim of this study was to investigate and compare the antibacterial effects of MTA and BiodentineTM, when they were mixed with different concentrations of aqueous solutions of Black Seed extract, against Enterococcus faecalis. Materials and methods: MTA and BiodentineTMwere prepared according to the manufacturer’s instructions. The method of Mawlood was followed to prepare the Black Seed aqueous solution. Agar diffusion method on Brain Heart

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Publication Date
Mon Feb 13 2023
Journal Name
Journal Of Educational And Psychological Researches
The Common Fears among Pre-School Children and Its Relationship with the Parental Treatment Styles in Al Batinah South Governorate
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Abstract

The study aims to identify the common fears of preschool children and their relationship to the approaches to parental treatment in South Al Batinah Governorate from their mother’s point of view. Total of (466) mothers were selected as the study sample. The researcher used the scale of common fear and the scale of parental treatment approaches. The results of the study have shown that the most common fear among the study sample was (the fear of darkness) in the first level with a rate of 75.03%, and in the second level came the item (my child is afraid to sleep alone) by 72.74%, in the third level came to the item (fear of seeing insects) with a rate of 67.59%, and the last one was (the fear of rain) w

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Publication Date
Sat Dec 01 2018
Journal Name
Al-nahrain Journal Of Science
Variation between Antagonistic Activity of Rosmarinus officinalis Essential Oil and Biosynthesized Silver Nanoparticles from the Essential Oil against Some Fungi
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Publication Date
Wed Jul 01 2020
Journal Name
Plant Archives
INVESTIGATING THE ABILITY TO USE NATURAL IRAQI MATERIAL "CRUSHED PORCELANITE ROCKS" IN GREYWATER FILTRATION, AND COMPARE IT WITH SAND FILTER
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Publication Date
Mon Apr 01 2013
Journal Name
International Journal Of Drug Development And Research
Therapeutic potential effects of pyridoxine and /or ascorbic acid on microalbuminuria in diabetes mellitus patient's: A randomized controlled clinical study
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Objectives: This study aimed to evaluate the therapeutic potential effects of ascorbic acid or and pyridoxine on diabetic renal microalbumiuria. Methods: This was a cross-sectional study on patients with diabetes mellitus at Al-Yarmouk teaching hospital from January to December 2012, Iraq-Baghdad. Twenty one patients with diabetes mellitus (D.M), 8 IDDM and 13 IDDM were selected from, the duration of disease were ranged from 2-12 years for both type (10 females and 11males) and all enrolled patients ages were ranged from 28-65years. The concentration of total protein in urine was calculated by a biuret colorimetric assay and the urine creatinine level was measured by a modified Jaffe test. Statistical analysis: results are expressed as mean

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Scopus
Publication Date
Thu Feb 01 2018
Journal Name
Research Journal Of Pharmaceutical,biological And Chemical Sciense
correlation of serum tumor necrosis factor alpha and high sensitive c-reactive protein with clinical periodontal parameters in osteoarthritis patients
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