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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
Mon Jan 30 2023
Journal Name
Iraqi Journal Of Science
Study the Effect of Oxygen on Coronene Electronic and Spectroscopic Properties via the Density Functional Theory (DFT)
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    The electronic properties (such as energy gap HOMO levels. LUMO levels, density of state and density of bonds in addition to spectroscopic properties like IR spectra, Raman spectra, force constant and reduced masses as a function of frequency) of coronene C24 and reduced graphene oxide C24OX , where x=1-5, were studied.. The  methodology employed was  Density Functional Theory (DFT) with Hybrid function B3LYP and 6-311G** basis sets. The energy gap was calculated for C24 to be 3.5 eV and for C24Ox was from 0.89 to 1.6862 eV  for x=1-5 ,respectively.   These energy gaps values are comparable to the measured gap of Graphene (1-2.2 eV). The spectroscopic properties were  compared with experimental measurements, specificall

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Publication Date
Wed Jun 20 2018
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis, Characterization and Antimicrobial Evaluation with DFT Study of New Two-Amino-4-(4-Chlorophenyl) Thiazole Derivatives
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2-amino-4-(4-chloro phenyl)-1,3-thiazole (1) was synthesized by refluxing thiourea with para-chloro phenacyl bromide in absolute methanol. The condensation of amine compound (1)  with phenylisothiocyanate in the presence of pyridine will  produce 1-(4-(4-chlorophenyl)thiazol-2-yl)-3-phenylthiourea(2), which is  upon treatment with 2,4 dinitrophenyl hydrazine by conventional method, afforded 1- ( 4 - ( 4 – chlorophenyl ) thiazol – 2 – yl ) – 3 - phenylhydrazonamide,N' - ( 2 , 4 -dinitrophenyl) ,(3).The characterization of the titled compounds were performed utilizing FTIR spectroscopy, 1HNMR and CHNS elemental analysis, and by me

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Publication Date
Mon Jul 11 2022
Journal Name
Aip Conference Proceedings
Well placement optimization: A review
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Optimization of well placement plays a considerable role in the production and maximizing the net present value of the investment of oil field developments. However, the application of the optimization techniques in well placement developments is so complicated because many decision variables, objective functions, and constraints are involved in the well placement optimization case. Furthermore, many computational techniques; conventional and non-conventional, have been utilized to optimize well placement operations. This study displays the advancement of the optimization methods applied in the well placement. Subsequently, the study assorted the applied optimization methods, and it demonstrates the restriction and the range of implementati

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Publication Date
Mon Jul 11 2022
Journal Name
Aip Conference Proceedings
Gas lift optimization: A review
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Optimization of gas lift plays a substantial role in production and maximizing the net present value of the investment of oil field projects. However, the application of the optimization techniques in gas lift project is so complex because many decision variables, objective functions and constraints are involved in the gas lift optimization problem. In addition, many computational ways; traditional and modern, have been employed to optimize gas lift processes. This research aims to present the developing of the optimization techniques applied in the gas lift. Accordingly, the research classifies the applied optimization techniques, and it presents the limitations and the range of applications of each one to get an acceptable level of accura

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Publication Date
Sun Mar 17 2019
Journal Name
Baghdad Science Journal
Geolocation Android Mobile Phones Using GSM/UMTS
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The proliferation of cellular network enabled users through various positioning tools to track locations, location information is being continuously captured from mobile phones, created a prototype that enables detected location based on using the two invariant models for Global Systems for Mobile (GSM) and Universal Mobile Telecommunications System (UMTS). The smartphone application on an Android platform applies the location sensing run as a background process and the localization method is based on cell phones. The proposed application is associated with remote server and used to track a smartphone without permissions and internet. Mobile stored data location information in the database (SQLite), then transfer it into location AP

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Publication Date
Sun Mar 17 2019
Journal Name
Baghdad Science Journal
Bioremediation of Petroleum Hydrocarbons Contaminated Soil using Bio piles System
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This study was focused on biotreatment of soil which polluted by petroleum compounds (Diesel) which caused serious environmental problems. One of the most effective and promising ways to treat diesel-contaminated soil is bioremediation. It is a choice that offers the potential to destroy harmful pollutants using biological activity.

Four bacterial strains were isolated from diesel contaminated soil samples. The isolates were identified by the Vitek 2 system, as Sphingomonas paucimobilis, Pentoae species, Staphylococcus aureus, and Enterobacter cloacae. The potential of biological surfactant production was tested using the Sigma 703D stand-alone tensiometer showed

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Publication Date
Wed Jan 15 2020
Journal Name
Iraqi Journal Of Laser
Hole Drilling of High Density Polyethylene using Nd:YAG Pulsed Laser
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This paper presents the theoretical and experimental results of drilling high density
polyethylene sheet with thickness of 1 mm using millisecond Nd:YAG pulsed laser. Effects of laser
parameters including laser energy, pulse duration and peak power were investigated. To describe and
understand the mechanism of the drilling process Comsol multiphysics package version 4.3b was used to
simulate the process. Both of the computational and experimental results indicated that the drilling
process has been carried out successfully and there are two phases introduced in the drilling process,
vaporization and melting. Each portion of these phases depend on the laser parameters used in the
drilling process

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Publication Date
Fri Dec 01 2023
Journal Name
Al-khwarizmi Engineering Journal
An Overview of Audio-Visual Source Separation Using Deep Learning
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    In this article, the research presents a general overview of deep learning-based AVSS (audio-visual source separation) systems. AVSS has achieved exceptional results in a number of areas, including decreasing noise levels, boosting speech recognition, and improving audio quality. The advantages and disadvantages of each deep learning model are discussed throughout the research as it reviews various current experiments on AVSS. The TCD TIMIT dataset (which contains top-notch audio and video recordings created especially for speech recognition tasks) and the Voxceleb dataset (a sizable collection of brief audio-visual clips with human speech) are just a couple of the useful datasets summarized in the paper that can be used to test A

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Publication Date
Fri Mar 01 2019
Journal Name
Al-khwarizmi Engineering Journal
Improving Wear Properties of 392 Al Alloy Using Centrifugal Casting
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The microstructure and wear properties of 392 Al alloy with different Mg contents were studied using centrifugal casting. All melted alloys were heated to 800 ºC and poured into the preheated centrifugal casting mold (200-250 ºC) at different mould rotational speeds (1500, 1900 and 2300 r.p.m).  It is clear from the results obtained that wear rate was dependent on the Mg content, applied load and mould rotational speed. Furthermore, wear test showed that the minimum wear rate was found in the inner layer of produced rings at mould rotational speed of 1900 r.p.m and Mg content of 5%.

 

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Publication Date
Wed Sep 01 2021
Journal Name
Baghdad Science Journal
Bioremediation Potential of Chlorella vulgaris and Nostoc paludosum on azo Dyes with Analysis of Metabolite Changes
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               Microalgae have been used widely in bioremediation processes to degrade or adsorb toxic dyes. Here, we evaluated the decolorization efficiency of Chlorella vulgaris and Nostoc paludosum against two toxic dyes, crystal violet (CV) and malachite green (MG). Furthermore, the effect of CV and MG dyes on the metabolic profiling of the studied algae has been investigated. The data showed that C. vulgaris was most efficient in decolorization of CV and MG: the highest percentage of decolorization was 93.55% in case of MG, while CV decolorization percentage was 62.98%. N. paludosum decolorized MG dye by 77.6%, and the decolorization percentage of CV was 35.1%. Metabolic profiling of

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