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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 Feb 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
Operations Rescheduling Strategies, Policies, and Methods: A Philosophic Approach
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When scheduling rules become incapable to tackle the presence of a variety of unexpected disruptions frequently occurred in manufacturing systems,  it is necessary to develop a reactive schedule which can absorb the effects of such disruptions. Such responding requires efficient strategies, policies, and methods to controlling production & maintaining high shop performance. This can be achieved through rescheduling task which defined as an essential operating function to efficiently tackle and response to uncertainties and unexpected events. The framework proposed in this study consists of rescheduling approaches, strategies, policies, and techniques, which represents a guideline for most manufacturing companies operatin

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Publication Date
Fri Mar 23 2018
Journal Name
Entropy
Methods and Challenges in Shot Boundary Detection: A Review
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Publication Date
Thu Jun 20 2019
Journal Name
Baghdad Science Journal
Using Backpropagation to Predict Drought Factor in Keetch-Byram Drought Index
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Forest fires continue to rise during the dry season and they are difficult to stop. In this case, high temperatures in the dry season can cause an increase in drought index that could potentially burn the forest every time. Thus, the government should conduct surveillance throughout the dry season. Continuous surveillance without the focus on a particular time becomes ineffective and inefficient because of preventive measures carried out without the knowledge of potential fire risk. Based on the Keetch-Byram Drought Index (KBDI), formulation of Drought Factor is used just for calculating the drought today based on current weather conditions, and yesterday's drought index. However, to find out the factors of drought a day after, the data

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Publication Date
Thu Dec 18 2025
Journal Name
Al-rafidain University College For Sciences
Use GARCH model to predict the stock market index, Saudi Arabia
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In this paper has been building a statistical model of the Saudi financial market using GARCH models that take into account Volatility in prices during periods of circulation, were also study the effect of the type of random error distribution of the time series on the accuracy of the statistical model, as it were studied two types of statistical distributions are normal distribution and the T distribution. and found by application of a measured data that the best model for the Saudi market is GARCH (1,1) model when the random error distributed t. student's .

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Publication Date
Sun Jan 01 2012
Journal Name
The Iraqi Journal Of Agricultural Sciences
A FORMULA TO PREDICT INBREEDING DEPRESSION IN F2 POPULATION OF MAIZE
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A field experiment was conducted on the form of the Dept. of Field Crop Sci. / College of Agriculture / University of Baghdad in spring and fall seasons of 2009 and 2010 . Ten inbreds of maize were planted and crossed to each other to produce single crosses . In the second season, single crosses were planted along with thin parent to produce three – way and double crosses . In the third seasons panet and crosses were planted . Crosses were selfed to produce F2 seeds and increase seeds of inbreds . In the fourth season, all grin types were planted , and their agronomic traits were evaluated . Values of P of inbreds , F1 and F2 were calculated for agronomic traits . The new formula to predict inbreeding depression ( ID ) F2 plant without gr

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Publication Date
Mon Aug 30 2021
Journal Name
Al-kindy College Medical Journal
Serum Biomarkers are Promising Tools to Predict Traumatic Brain Injury Outcome
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Traumatic Brain Injury (TBI) is still considered a worldwide leading cause of mortality and morbidity. Within the last decades, different modalities were used to assess severity and outcome including Glasgow Coma Scale (GCS), imaging modalities, and even genetic polymorphism, however, determining the prognosis of TBI victims is still challenging requiring the emerging of more accurate and more applicable tools to surrogate other old modalities

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Publication Date
Fri Mar 01 2024
Journal Name
International Journal Of Medical Informatics
An artificial intelligence approach to predict infants’ health status at birth
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Publication Date
Thu Dec 18 2025
Journal Name
Iraqi Journal Of Agricultural Sciences
IRRIGATION METHODS AND ANTI-TRANSPIRATION AS RELATED TO WHEAT AND WATER PRODUCTIVITY
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Publication Date
Thu Apr 06 2017
Journal Name
Chalcogenide Letters
CdS/PMMA-based inorganic/organic heterojunction for H<sub>2</sub>S gas sensing
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The performance of H2S sensor based on poly methyl methacrylate (PMMA)-CdS nanocomposite fabricated by spray pyrolysis technique has been reported. XRD pattern diffraction peaks of nano CdS has been indexed to the hexagonally wurtzite structured The nanocomposite exhibits semiconducting behavior with optical energy gap of4.06eV.SEM morphology appears almost tubes like with CdS/PMMA network. That means the addition of CdS to polymer increases the roughness in the film and provides high surface to volume ratio, which helps gas molecule to adsorb on these tubes. The resistance of PMMA-CdS nanocomposite showed a considerable change when exposed to H2S gas. Fast response time to detect H2S gas was achieved by using PMMA-CdS thin film sensor. The

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Publication Date
Wed Jan 25 2023
Journal Name
Molecular Simulation
Engineering promising A-π-D type molecules for efficient organic-based material solar cells
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Within this work, to promote the efficiency of organic-based solar cells, a series of novel A-π-D type small molecules were scrutinised. The acceptors which we designed had a moiety of N, N-dimethylaniline as the donor and catechol moiety as the acceptor linked through various conjugated π-linkers. We performed DFT (B3LYP) as well as TD-DFT (CAM-B3LYP) computations using 6-31G (d,p) for scrutinising the impact of various π-linkers upon optoelectronic characteristics, stability, and rate of charge transport. In comparison with the reference molecule, various π-linkers led to a smaller HOMO–LUMO energy gap. Compared to the reference molecule, there was a considerable red shift in the molecules under study (A1–A4). Therefore, based on

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