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Exploring the Potential of Quantum Chemical Calculations for Synthesized Quinazoline Derivatives as Superior Corrosion Inhibitors in Acidic Environment
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Hydrochloric acid (HCl) is a substance that is frequently utilized in industrial operations for important tasks such as chemical cleaning and pickling metallic surfaces.Therefore, the corrosion inhibition ability of three newly synthesized quinazoline derivatives namely, 3-allyl-2-(propylthio) quinazolin-4(3H)-one) (APQ), (3-allyl-2-(allylthio) quinazolin-4(3H)-one) (AAQ), (3-allyl- 2-( Prop -2-yn -1-ylthio) Quinazolin - 4 (3H) - one) (AYQ) were theoretically determined and these compounds were characterized using Fourier Transform Infra-Red (FTIR) and 1H and 13C Nuclear Magnetic Resonance (NMR) spectroscopic. A series of quantum chemical properties of these derivatives: EHOMO, ELUMO, energy gap (ΔE),dipole moment (μ), hardness (η), softness (Ϭ), absolute electronegativity (χ), fractions for electron transferred (ΔN), the ionization potential (I), (TE) and total energy were calculated. The obtained results of all quinazoline derivatives (APQ,AAQ,andAYQ) show almost the same corrosion inhibition with excellent efficiency. Density function theory (DFT) was used to investigate the relationship between the molecular structures and inhibitory efficacies of three quinazoline derivatives. The results of the analysis and measurement of Egap values revealed that the compound AYQ had a modest Egap of 4.999 eV and that strong values of Egap suggest that it will be easier to remove one electron from the HOMO orbital and deposit it in the LUMO orbital

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Publication Date
Thu Sep 18 2025
Journal Name
Journal Of Baghdad College Of Dentistry
The effect of tooth shape ratio on mandibular incisors arrangement in Iraqi adult subjects
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Background: This study aimed to assess the effect of tooth shape ratio on mandibular incisor arrangement. Materials and methods: The sample included dental casts of some dental students and orthodontic patients having Class I dental and skeletal patterns with normal occlusion and severe crowding. The sample was divided into two groups according to the severity of crowding into: group I had Class I normal occlusion with mild or no crowded mandibular dentition and group II had Class I malocclusion with severe crowded mandibular dentition. Each group comprising of 40 subjects (20 males and 20 females). The mesio-distal and facio-lingual crown diameters were measured manually for each cast using modified vernier caliper gauge. Descriptive sta

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Publication Date
Sun Jan 01 2023
Journal Name
Dental Hypotheses
Revolutionizing Systematic Reviews and Meta-analyses: The Role of Artificial Intelligence in Evidence Synthesis
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Publication Date
Fri Aug 29 2025
Journal Name
Scr Med
Balloon Angioplasty in the Treatment of Children With Native Aortic Coarctation: Is Reintervention Predictable?
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Reintervention after balloon angioplasty is often considered inevitable in children with coarctation of the aorta (COA). The present study aimed to evaluate predictors of re-intervention after balloon angioplasty for COA, with the goal of identifying patient and procedural characteristics that may influence long-term outcomes

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Publication Date
Sun Jun 03 2018
Journal Name
Baghdad Science Journal
Diversity Measurement Indices of Diatom Communities in the Tigris River within Wasit Province, Iraq
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The study was conducted to measure diatom species diversity in the lotic ecosystem across the Wasit Province for 12 months. The quantitative study of diatoms (phytoplankton) was investigated in the Tigris river. The density of algae was ranged from 60989 cell×103/l to 112780.82 cell×103/l in the five sites. These algae were belonging to 39 genera. The richness index values ranged from 1.53 at site 5 in January 2016 to 6.34 at site 1 and June2015. Shannon-Weiner diversity index (H´) was 2.33 in February 2016 and 3.72 in June 2015 both values at site 3, whereas Evenness index was 0.54 at site 5 in March2016 and 0.98 at site 1 in both August2015 and May2016. The lack of homogeneity of the appearance of species indicates the dominance of a

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Publication Date
Sun Sep 30 2018
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Biological Co-existence of the Microalgae – Bacteria System in Dairy Wastewater using photo-bioreactor
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Aeration system in the cultivation of Chlorella Sp. Microalgae using dairy wastewater as culture media was addressed in the current study. This research aimed to study the effect of aeration in the bubble column bioreactor on the biological synergy between microalgae and bacteria if they are present in the same place. The results show that the sterilization stage is not the dominant step in the success of microalgae cultivation in water-rich organic waste. There is a clear convergence between the growth rate of Chlorella microalgae in the sterilized and non-sterilized culture media, which gives realism if the proposal is applied industrially. Through the information obtained the aerobic bacteria in the non-sterilized me

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Publication Date
Tue Oct 01 2024
Journal Name
Separation And Purification Technology
A comprehensive review on the use of Ti3C2Tx MXene in membrane-based water treatment
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Publication Date
Fri Sep 06 2024
Journal Name
Brazilian Journal Of Physics
Effect of the Fear Factor and Prey Refuge in an Asymmetric Predator–Prey Model
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This study investigates the influence of fear, refuge, and migration in a predator–prey model, where the interactions between the species follow an asymmetric function response. In contrast to some other findings, we propose that prey develop an anti-predator response in response to a concentration of predators, which in turn increases the fear factor of the predators. The conditions under which all ecologically meaningful equilibrium points exist are discussed in detail. The local and global dynamics of the model are determined at all equilibrium points. The model admits several interesting results by changing the rate of fear of predators and predator aggregate sensitivity. Numerical simulations have been performed to verify our theoret

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Publication Date
Tue Jul 01 2025
Journal Name
Iet Conference Proceedings
Spatial quantile autoregressive model with application to poverty rates in the districts of Iraq
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This research aims to provide insight into the Spatial Autoregressive Quantile Regression model (SARQR), which is more general than the Spatial Autoregressive model (SAR) and Quantile Regression model (QR) by integrating aspects of both. Since Bayesian approaches may produce reliable estimates of parameter and overcome the problems that standard estimating techniques, hence, in this model (SARQR), they were used to estimate the parameters. Bayesian inference was carried out using Markov Chain Monte Carlo (MCMC) techniques. Several criteria were used in comparison, such as root mean squared error (RMSE), mean absolute percentage error (MAPE), and coefficient of determination (R^2). The application was devoted on dataset of poverty rates acro

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Publication Date
Sat Jun 15 2019
Journal Name
Journal Of Baghdad College Of Dentistry
The accuracy of cone-beam computed tomography in the evaluation of boney support of teeth among patients with a unilateral cleft of lip and palate among IraqiPopulation
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Background: To evaluate the bony supports of the teeth adjacent to the area of cleft in patient with unilateral cleft lip and palate and to compare these measurements with the measurements of the same teeth in non-cleft side by using CBCT. Materials and methods: The CBCT scans of 30 patients having cleft lip( unilateral) and palate(unilateral), were analyzed and the measurements of the alveolar bony support for teeth that are adjacent to the cleft area were measured with those teeth located on opposite side (non- clef) side. For each tooth, the measurements will taken for the distance between the( cementoenamel junction) (CEJ) and the bony crest (AC) at the( buccal area) was measured and the thickness of the buccal plate At zero, one, tw

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Publication Date
Mon Aug 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
Evaluating the level of organizational commitment and its relationship to discipline doctors: an analytical study of the opinions of a sample of doctors in Teaching Remade Hospital
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The aims of this reserch is identify  evaluate the organizational commitment level of (emotional, standard, continuous) and the level of discipline dimensions (functional duties, professional responsibility and ethics) for medical doctors in Ramadi Teaching Hospital due to their relationship with the organization effectiveness the level of completion work and the importance of the expected results in the field respondent

sample of (50) doctors has from all branches and specialties, including specialist doctors consultants and practitioners as well as branches of residence and senior the most prominent results reached are the emotional and the  st

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