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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 Jan 27 2019
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Waste as a resource of economic resources: A case study using environmentalthe index MIP
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Due to increased consumption of resources, especially energy it was necessary to find alternatives characterized by the same quality as well as being of less expensive, and most important of these alternatives are characterized by waste and the fact that humancannot stop consumption. So we  have consideredwaste as an  alternative and cheap economic resources and by using environmental index the MIP (input materials per unit ,unit / service) is based on the grounds that the product is not the end of itselfit is a product to meet the need  of a product or service, awarded a resource input and output within the five basic elements are the raw materials is ecological, Raw materials ecological, water, air and soil erosion for a

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Publication Date
Tue Dec 01 2020
Journal Name
Baghdad Science Journal
Approximate Numerical Solutions for Linear Volterra Integral Equations Using Touchard Polynomials
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In this paper, Touchard polynomials (TPs) are presented for solving Linear Volterra integral equations of the second kind (LVIEs-2k) and the first kind (LVIEs-1k) besides, the singular kernel type of this equation. Illustrative examples show the efficiency of the presented method, and the approximate numerical (AN) solutions are compared with one another method in some examples. All calculations and graphs are performed by program MATLAB2018b.

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Publication Date
Wed Feb 01 2023
Journal Name
Baghdad Science Journal
Retrieving Encrypted Images Using Convolution Neural Network and Fully Homomorphic Encryption
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A content-based image retrieval (CBIR) is a technique used to retrieve images from an image database. However, the CBIR process suffers from less accuracy to retrieve images from an extensive image database and ensure the privacy of images. This paper aims to address the issues of accuracy utilizing deep learning techniques as the CNN method. Also, it provides the necessary privacy for images using fully homomorphic encryption methods by Cheon, Kim, Kim, and Song (CKKS). To achieve these aims, a system has been proposed, namely RCNN_CKKS, that includes two parts. The first part (offline processing) extracts automated high-level features based on a flatting layer in a convolutional neural network (CNN) and then stores these features in a

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Publication Date
Tue Sep 08 2020
Journal Name
Baghdad Science Journal
CTJ: Input-Output Based Relation Combinatorial Testing Strategy Using Jaya Algorithm
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Software testing is a vital part of the software development life cycle. In many cases, the system under test has more than one input making the testing efforts for every exhaustive combination impossible (i.e. the time of execution of the test case can be outrageously long). Combinatorial testing offers an alternative to exhaustive testing via considering the interaction of input values for every t-way combination between parameters. Combinatorial testing can be divided into three types which are uniform strength interaction, variable strength interaction and input-output based relation (IOR). IOR combinatorial testing only tests for the important combinations selected by the tester. Most of the researches in combinatorial testing appli

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Publication Date
Thu Mar 12 2020
Journal Name
Al-khwarizmi Engineering Journal
Improving Reverse Engineering Processes by using Articulated Arm Coordinate Measuring Machine
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The invention relates to a coordinate measuring machine (CMM) for determining a measuring position of a probe. The AACMM isdepends on the robotkinematics (forward and reverse) in their measurementprinciple, i.e., using the AACMM links and joint angles todetermine the exact workspace or part coordinates. Hence, themeasurements are obtained using an AACMM will be extremely accurate and precise since that ismerely dependent on rigid structural parameters and the only source of measurement error is due to human operators. In this paper, a new AACMM design was proposed. The new AACMM design addresses common issues such as solving the complex kinematics, overcoming the workspace limitation, avoiding singularity, and eliminating the effects of

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Publication Date
Wed Dec 01 2021
Journal Name
Baghdad Science Journal
Advanced Intelligent Data Hiding Using Video Stego and Convolutional Neural Networks
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Steganography is a technique of concealing secret data within other quotidian files of the same or different types. Hiding data has been essential to digital information security. This work aims to design a stego method that can effectively hide a message inside the images of the video file.  In this work, a video steganography model has been proposed through training a model to hiding video (or images) within another video using convolutional neural networks (CNN). By using a CNN in this approach, two main goals can be achieved for any steganographic methods which are, increasing security (hardness to observed and broken by used steganalysis program), this was achieved in this work as the weights and architecture are randomized. Thus,

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Publication Date
Tue Feb 01 2022
Journal Name
Baghdad Science Journal
Numerical Solution for Linear State Space Systems using Haar Wavelets Method
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In this research, Haar wavelets method has been utilized to approximate a numerical solution for Linear state space systems. The solution technique is used Haar wavelet functions and Haar wavelet operational matrix with the operation to transform the state space system into a system of linear algebraic equations which can be resolved by MATLAB over an interval from 0 to . The exactness of the state variables can be enhanced by increasing the Haar wavelet resolution. The method has been applied for different examples and the simulation results have been illustrated in graphics and compared with the exact solution.

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Publication Date
Mon Apr 01 2024
Journal Name
Journal Of Environmental Chemical Engineering
A critical review describes wastewater photocatalytic detoxification over Bi5O7I-based heterojunction photocatalysts: Characterizations, mechanism insight, and DFT calculations
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Publication Date
Thu Jan 30 2020
Journal Name
Neuroquantology
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), absolut

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Publication Date
Fri Apr 01 2022
Journal Name
International Journal Of Nanoscience
Study of the Interaction Between Reduced Graphene Oxide and NO<sub>2</sub>Gas Molecules via Density Functional Theory (DFT)
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Electronic properties such as density of state, energy gap, HOMO (the highest occupied molecular orbital) level, LUMO (the lowest unoccupied molecular orbital) level and density of bonds, as well as spectroscopic properties like infrared (IR), Raman scattering, force constant, and reduced masses for coronene C24, reduced graphene oxide (rGO) C24O5and interaction between C24O5and NO2gas molecules were investigated. Density functional theory (DFT) with the exchange hybrid function B3LYP with 6-311G** basis sets through the Gaussian 09 W software program was used to do these calculations. Gaussian view 05 was em

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