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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 Sep 24 2024
Journal Name
Applied Organometallic Chemistry
Recent Updates on Pd-Incorporated Ionic Liquids Catalyzed Suzuki Cross-Coupling Reaction: A Mini-Review
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Ionic liquids (ILs) have been recognized for their potential as environmentally friendly solvents when compared to traditional organic solvents. Additionally, their function goes beyond that of solvents, and cocatalysts, as they frequently act as stabilizing agents and ligands for the metal-active species and intermediates in catalytic systems. This comprehensive review primarily focuses on the application of Pd-incorporated ILs in catalyzing cross-coupling Suzuki reactions. The responses play a vital role in creating a wide range of structurally diverse and highly functionalized organic compounds, focusing specifically on nucleopalladation Suzuki coupling reactions. The review provides a detailed summary of the reaction conditions, stereos

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Publication Date
Thu Feb 07 2019
Journal Name
Journal Of The College Of Education For Women
SPEECH RECOGNITION OF ARABIC WORDS USING ARTIFICIAL NEURAL NETWORKS
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The speech recognition system has been widely used by many researchers using different
methods to fulfill a fast and accurate system. Speech signal recognition is a typical
classification problem, which generally includes two main parts: feature extraction and
classification. In this paper, a new approach to achieve speech recognition task is proposed by
using transformation techniques for feature extraction methods; namely, slantlet transform
(SLT), discrete wavelet transforms (DWT) type Daubechies Db1 and Db4. Furthermore, a
modified artificial neural network (ANN) with dynamic time warping (DTW) algorithm is
developed to train a speech recognition system to be used for classification and recognition
purposes. T

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Publication Date
Wed Mar 20 2019
Journal Name
Al-khwarizmi Engineering Journal
Enhancement of Heat Exchanger Performance by Using Dimpled Tube
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The enhancement of heat exchanger performance was investigated using dimpled tubes tested at different Reynolds numbers, in the present work four types of dimpled tubes with a specified configuration manufactured, tested and then compared performance with the smooth tube and other passive techniques performance. Two dimpled arrangements along the tube were investigated, these are inline and staggered at constant pitch ratio X/d=4, the test results showed that Nusselts number (heat transfer) of the staggered array is higher than the inline array by 13%.  The effect of different depths of the dimple (14.5 mm and 18.5 mm) has been also investigated; a tube with large dimple diameter enhanced the Nusselts number by about 25% for the ran

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Publication Date
Sun Jul 01 2018
Journal Name
Vacuum
Stability, electronic and vibrational properties of GaAlN wurtzoid molecules and nanocrystals: A DFT study
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Publication Date
Mon Feb 28 2022
Journal Name
Structural Chemistry
Sensitivity of SnO2 nanoparticles/reduced graphene oxide hybrid to NO2 gas: A DFT study
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Abstract<p>The sensitivity of SnO<sub>2</sub> nanoparticles/reduced graphene oxide hybrid to NO<sub>2</sub> gas is discussed in the present work using density functional theory (DFT). The SnO<sub>2</sub> nanoparticles shapes are taken as pyramids, as proved by experiments. The reduced graphene oxide (rGO) edges have oxygen or oxygen-containing functional groups. However, the upper and lower surfaces of rGO are clean, as expected from the oxide reduction procedure. Results show that SnO<sub>2</sub> particles are connected at the edges of rGO, making a p-n heterojunction with a reduced agglomeration of SnO2 particles and high gas sensitivity. The DFT results are in</p> ... Show More
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Publication Date
Sun Aug 13 2023
Journal Name
Arpn Journal Of Engineering And Applied Sciences
A NEW APPROACH FOR MODELLING THE VIBRATION OF BEAMS UNDER MOVING LOAD EFFECT
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In this paper, a new equivalent lumped parameter model is proposed for describing the vibration of beams under the moving load effect. Also, an analytical formula for calculating such vibration for low-speed loads is presented. Furthermore, a MATLAB/Simulink model is introduced to give a simple and accurate solution that can be used to design beams subjected to any moving loads, i.e., loads of any magnitude and speed. In general, the proposed Simulink model can be used much easier than the alternative FEM software, which is usually used in designing such beams. The obtained results from the analytical formula and the proposed Simulink model were compared with those obtained from Ansys R19.0, and very good agreement has been shown. I

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Publication Date
Sat Jan 01 2022
Journal Name
Geotechnical Engineering And Sustainable Construction
Numerical Modelling of Surface Runoff in Watershed Areas Related to Bahr AL-Najaf
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Publication Date
Wed Nov 01 2023
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Effectiveness of Myoinositol alone or in Companion with Metformin in Improving Hormonal, Metabolic, and Clinical Features of PCOS Women
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Polycystic ovary syndrome (PCOS) referring to a syndrome that is recognized as a life-course disease and has both metabolic and reproductive signs; main pathophysiological cause includes insulin resistance, hyperandrogenism, and oxidative stress state. The study aimed to assess the impact of combining Myoinositol and Metformin, the main insulin-sensitizing drugs, on improving clinical, metabolic, and hormonal parameters in females with PCOS. A clinical trial that was prospective, randomized, and comparative on 54 patients (aged 18-40 y) are divided into three groups: group1 patients allocated to receive Myo-inositol(4g), group2 patients assigned to receive Metformin(1g) and group3 patients assigned to receive Myo-inositol(4g) + Metformin

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Publication Date
Tue Jun 01 2021
Journal Name
International Medical Journal
Surface analysis of the PEKK coating on the cp ti implant using laser technique
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Objective: Evaluation of the poly ether keton keton polymer (PEKK) coating material on the commercial pure titanium disks (CP Ti) with or without laser surface structuring. Design: In vitro experimental study of PEKK polymer coated material on the CP Ti disks with or without laser surface structuring. Materials and methods: coating the surface of the commercial pure titanium (CP Ti) disks with PEKK polymer was performed via using frictional mode CO2 laser, then the samples disks analyzed by using FESEM. Results: the FESEM reveal good adherence and distribution of the PEKK coated material over the CP Ti substrate by using the frictional mode CO2 laser at 2 watt and 6 ms pulse duration. Conclusion: the frictional mode CO2 laser considered an

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Publication Date
Fri Sep 01 2017
Journal Name
International Journal Of Engineering Research And Advanced Technology
. Medical Image Compression using Hybrid Technique of Wavelet Transformation and Seed Selective Predictive Method
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