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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
Sun Feb 20 2022
Journal Name
Papers In Physics
Electronic and optical properties of nickel-doped ceria: A computational modelling study
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Cerium oxide CeO2, or ceria, has gained increasing interest owing to its excellent catalytic applications. Under the framework of density functional theory (DFT), this contribution demonstrates the effect that introducing the element nickel (Ni) into the ceria lattice has on its electronic, structural, and optical characteristics. Electronic density of states (DOSs) analysis shows that Ni integration leads to a shrinkage of Ce 4f states and improvement of Ni 3d states in the bottom of the conduction band. Furthermore, the calculated optical absorption spectra of an Ni-doped CeO2 system shifts towards longer visible light and infrared regions. Results indicate that Ni-doping a CeO2 system would result in a decrease of the band gap. Finally,

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Publication Date
Fri Sep 30 2016
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Experimental Study and Mathematical Modelling of Zinc Removal by Reverse Osmosis Membranes
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In this study, aromatic polyamide reverse osmosis membranes were used to remove zinc ions from electroplating wastewater. Influence of different operating conditions such as time, zinc concentration and pressure on reverse osmosis process efficiency was studied. The experimental results showed, concentration of zinc in permeate increase with increases of time from 0 to 70 min, and flux of water through membrane decline with time. While, the concentrations of zinc in permeate increase with the increase in feed zinc concentration (10–300 mg/l), flux decrease with the increment of feed concentration. The raise of pressure from 1 to 4 bar, the zinc concentration decreases and the flux increase. The highest recovery percentage was found is 54.

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Publication Date
Sun Feb 20 2022
Journal Name
Papers In Physics
Electronic and optical properties of nickel-doped ceria: A computational modelling study
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Cerium oxide (CeO2), or ceria, has gained increasing interest owing to its excellent catalytic applications. Under the framework of density functional theory (DFT), this contribution demonstrates the eect that introducing the element nickel (Ni) into the ceria lattice has on its electronic, structural, and optical characteristics. Electronic density of states (DOSs) analysis shows that Ni integration leads to a shrinkage of Ce 4f states and improvement of Ni 3d states in the bottom of the conduction band. Furthermore, the calculated optical absorption spectra of an Ni-doped CeO2 system shifts towards longer visible light and infrared regions. Results indicate that Ni-doping a CeO2 system would result in a decrease of the band gap. Finally,

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Publication Date
Sun Mar 01 2009
Journal Name
Al-khwarizmi Engineering Journal
The Optimum Conditions for Production of Soya Peptone by Acidic Hydrolysis of Soya Proteins
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     This study was carried out to obtain the optimum conditions necessary for the process of soya protein hydrolysis by using hydrochloric acid (as a chemical catalyst) instead of the papain enzyme (as a biological catalyst), for the production of soya peptone. These conditions are implemented to test the effect of the variables of the process of hydrolysis on the nature and quality of the product.

        The production of soya peptone was studied for their importance in the process of preparing and producing the culture media used in medical and microbiological laboratories.

      The process of production of soya peptone includes four main

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Publication Date
Thu Oct 29 2020
Journal Name
The 11th International Renewable Energy Congress (irec 2020)
Thermal efficiency Optimization of the evacuated tube solar water heater system by using mirror flat reflector
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In this paper a comparison of the experimental of evacuated tube solar water heater systems with and without mirror flat reflector. The aim of using the reflector to improve thermal efficiency, and the data gathered which are (temperature, solar irradiation and time) for three days were compared. the results from compared data the temperature lower increase in evacuated tube solar water heater system without reflector than the temperature increase in evacuated tube solar water heater system with reflector .The results show (53, 39, 35) % for three days respectively that the evacuated tube solar water heater system with reflector has higher thermal efficiencies than the results (47, 28, 30) % for three days respectively thermal efficiencies

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Publication Date
Tue Jun 22 2021
Journal Name
Expert Systems
Hybrid intelligent technology for plant health using the fusion of evolutionary optimization and deep neural networks
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Publication Date
Mon Sep 30 2024
Journal Name
Iraqi Journal Of Science
Overlapping Structure Detection in Protein-Protein Interaction Networks Using a Modified Version of Particle Swarm Optimization
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In today's world, the science of bioinformatics is developing rapidly, especially with regard to the analysis and study of biological networks. Scientists have used various nature-inspired algorithms to find protein complexes in protein-protein interaction (PPI) networks. These networks help scientists guess the molecular function of unknown proteins and show how cells work regularly. It is very common in PPI networks for a protein to participate in multiple functions and belong to many complexes, and as a result, complexes may overlap in the PPI networks. However, developing an efficient and reliable method to address the problem of detecting overlapping protein complexes remains a challenge since it is considered a complex and har

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Publication Date
Sat Dec 30 2023
Journal Name
Iraqi Journal Of Science
Using GPR Technique Assessment for Study the Sub-Grade of Asphalt and Concrete Conditions
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The Ground Penetrating Radar (GPR) is frequently used in pavement engineering
for road pavement inspection. The main objective of this work is to validate
nondestructive, quick and powerful measurements using GPR for assessment of subgrade
and asphalt /concrete conditions. In the present study, two different antennas
(250, 500 MHz) were used. The case studies are presented was carried in University
of Baghdad over about 100m of paved road. After data acquisition and radar grams
collection, they have been processed using RadExplorer V1.4 software
implementing different filters with the most effective ones (time zero adjustment and
DC removal) in addition to other interpretation tool parameters.
The interpretatio

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Publication Date
Sat Dec 02 2017
Journal Name
Al-khwarizmi Engineering Journal
Human Face Recognition Using Wavelet Network
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            This paper presents a study of wavelet self-organizing maps (WSOM) for face recognition. The WSOM is a feed forward network that estimates optimized wavelet based for the discrete wavelet transform (DWT) on the basis of the distribution of the input data, where wavelet basis transforms are used as activation function.

 

 

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Publication Date
Mon Jun 01 2009
Journal Name
Al-khwarizmi Engineering Journal
Image Zooming Using Inverse Slantlet Transform
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Digital image is widely used in computer applications. This paper introduces a proposed method of image zooming based upon inverse slantlet transform and image scaling. Slantlet transform (SLT) is based on the principle of designing different filters for different scales.

      First we apply SLT on color image, the idea of transform color image into slant, where large coefficients are mainly the   signal and smaller one represent the noise. By suitably modifying these coefficients , using scaling up image by  box and Bartlett filters so that the image scales up to 2X2 and then inverse slantlet transform from modifying coefficients using to the reconstructed image .

  &nbs

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