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GEOMETRY OPTIMIZATION OF COUPLING ALLIN -METFORMIN USING DFT/B3LYP MOLECULAR MODELLING TECHNIQUE: GEOMETRY OPTIMIZATION OF COUPLING ALLIN -METFORMIN USING DFT/B3LYP MOLECULAR MODELLING TECHNIQUE
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This researchpaper includes the incorporation of Alliin at various energy levels and angles 

With Metformin using Gaussian 09 and Gaussian view 06. Two computers were used in this work. Samples were generated to draw, integrate, simulate and measure the value of the potential energy surface by means of which the lowest energy value was (-1227.408au). The best correlation compound was achieved between Alliin and Metformin through the low energy values where the best place for metformin to bind was through (CH2-).  This is considered to be very useful for the industrial application of drugs.

This level of calculation was used for physical and quantum properties such as total energy, HOMO and LUMO orbitals energies, and power gap. Besides, the calculation of FT-IR spectra in the range 400-4000 cm-1 was calculated in addition to the essential vibrational frequencies and the intensity of the vibrational bands. Moreover, the chemical displacement of the 1H and 13C NMR of the compound in the ground state was studied.

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Publication Date
Tue Nov 01 2022
Journal Name
Chemical Methodologies
Study of Optical and Structural Properties of CdTe Quantum Dots Capped with 3MPA Using Hydrothermal Method
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Quantum dots (QDs) can be defined as nanoparticles (NPs) in which the movement of charge carriers is restricted in all directions. CdTe QDs are one of the most important semiconducting crystals among other various types where it has a direct energy gap of about 1.53 eV. The aim of this study is to exaine the optical and structural properties of the 3MPA capped CdTe QDs. The preparation method was based on the work of Ncapayi et al. for preparing 3MPA CdTe QDs, and hen, the same way was treated as by Ahmed et al. via hydrothermal method by using an autoclave at the same temperature but at a different reaction time. The direct optical energy gap of CdTe QDs is between 2.29 eV and 2.50 eV. The FTIR results confirmed the covalent bonding betwee

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Publication Date
Mon Feb 20 2012
Journal Name
North Africa Technical Conference And Exhibition
Comprehensive Model for Flash Calculations of Heavy Oils Using the Soave - Redlich - Kwong Equation of State
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Abstract<p>One of the main techniques to achieve phase behavior calculations of reservoir fluids is the equation of state. Soave - Redlich - Kwong equation of state can then be used to predict the phase behavior of the petroleum fluids by treating it as a multi-components system of pure and pseudo-components. The use of Soave – Redlich – Kwon equation of state is popular in the calculations of petroleum engineering therefore many researchers used it to perform phase behavior analysis for reservoir fluids (Wang and Orr (2000), Ertekin and Obut (2003), Hasan (2004) and Haghtalab (2011))</p><p>This paper presents a new flash model for reservoir fluids in gas – oil se</p> ... Show More
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Publication Date
Sat Apr 25 2020
Journal Name
Indian Journal Of Forensic Medicine &amp; Toxicology
A Questionnaire-Based Survey Assessment of Iraqi Dentists Using Repair Versus Replacement of Defective Composite Restoration
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Tooth restoration one of the most common procedures in dental practice. The replacement of the entire restoration leads to loss of tooth structure and increase risk of pulp injury; replacement is also time consuming and costly. According to the minimally invasive approach when minimal defects, repair is the better choice than the total replacement of the restoration. This study aims to evaluate repair rating versus replacement treatment procedure for defective composite fillings among Iraqi dentists. Material and methodology: A questionnaire survey were designed and distributed to 184 post-graduate dentists in Iraq. The inquiry pertained general information; including their clinical experience in years, their preference in terms of direct c

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Publication Date
Fri Jan 15 2021
Journal Name
Journal Of Mechanical Engineering Research And Developments
Comparison of the Effect Using Color Sensor and Pixy2 Camer on the Classification of Pepper Crop
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Image processing applications are currently spreading rapidly in industrial agriculture. The process of sorting agricultural fruits according to their color comes first among many studies conducted in industrial agriculture. Therefore, it is necessary to conduct a study by developing an agricultural crop separator with a low economic cost, however automatically works to increase the effectiveness and efficiency in sorting agricultural crops. In this study, colored pepper fruits were sorted using a Pixy2 camera on the basis of algorithm image analysis, and by using a TCS3200 color sensor on the basis of analyzing the outer surface of the pepper fruits, thus This separation process is done by specifying the pepper according to the color of it

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Publication Date
Thu Aug 01 2024
Journal Name
Iop Conference Series: Earth And Environmental Science
Impact of Using Subsurface Water Retention Technology on Improving Water Use Efficiency of Furrow Irrigation System
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Abstract<p>Evaluation was carried out on the existing furrow irrigation system located in an open agricultural field within Hor Rajabh Township, south of Baghdad, Iraq (latitude: 33°09’ N, longitude: 44°24’ E). Two plots were chosen for comparison: treatment plot T1, which used subsurface water retention technology (SWRT) with a furrow irrigation system. While the treatment plot T2 was done by using a furrow irrigation procedure without SWRT. A comparison between the two treatment plots was carried out to study the efficiency of the applied water on crop yield. In terms of agricultural productivity and water use efficiency, plot T1 outperformed plot T2, according to the study’s final fin</p> ... Show More
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Publication Date
Tue Sep 01 2020
Journal Name
Iraqi Journal Of Physics
Study of the nuclear structure of halo nuclei 23O and 24F using the two-body model
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The nuclear structure included the matter, proton and neutron densities of the ground state, the nuclear root-mean-square (rms) radii and elastic form factors of one neutron 23O and 24F halo nuclei have been studied by the two body model of  within the harmonic oscillator (HO) and Woods-Saxon (WS) radial wave functions. The calculated results show that the two body model within the HO and WS radial wave functions succeed in reproducing neutron halo in these exotic nuclei. Moreover, the Glauber model at high energy has been used to calculated the rms radii and reaction cross section of these nuclei.

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Publication Date
Sat Jan 01 2011
Journal Name
International Journal Of Data Analysis Techniques And Strategies
A class of efficient and modified testimators for the mean of normal distribution using complete data
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Publication Date
Mon Jan 01 2018
Journal Name
Journal Of Cosmetics, Dermatological Sciences And Applications
Treatment of Patients with Vitiligo by Intradermal Pricking of Vitiligenous Skin Using Sharp and Blunt Needle
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Publication Date
Thu Jun 29 2023
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
The Effect of Variable Parameters on Carbon Residue of Iraqi Vacuum Gas Oil using Ultrasound Techniques
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An ultrasonic treatment was applied to the vacuum gas oil at intervals of 5 to 30 minutes, at 70°C.  In this work, the improvement of the important properties of Iraqi vacuum gas oil, such as carbon residue, was studied with several parameter conditions that affect vacuum efficiency, such as sonication time (5, 10, 15, 20, 25, and 30) min, power amplitude (10–50%). After ultrasonic treatment, the carbon residue of vacuum gas oil was evaluated using a Conradson carbon residue meter (ASTM D189). The experiment revealed that the oil's carbon residue had decreased by 16%. As a consequence of the experiment It was discovered that ultrasonic treatment might reduce the carbon residual and density of oil samples being studied. It also notice

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Publication Date
Mon Jun 08 1998
Journal Name
Journal Of King Saud University
Moment Capacity and Strength of Reinforced Concrete Members Using Stress- Strain Diagrams of Concrete and Steel
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