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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 Mar 01 2020
Journal Name
Iraqi Journal Of Physics
Optimization Procedures using Effect of Etalon Finesse and Driving Term on Optical Bistability
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        In this work, analytical study for simulating a Fabry-Perot bistable etalon (F-P cavity) filled with a dispersive optimized nonlinear optical material (Kerr type) such as semiconductors Indium Antimonide (InSb). Because of a trade off between the etalon finesse values and driving terms, an optimization procedures have been done on the InSb etalon/CO laser parameters, using critical switching irradiance (Ic) via simulation systems of optimization procedures of optical cavity. in order to achieve the  minimum switching power and faster switching time, the optimization parameters of the finesse values and driving terms on optical bistability and switching dynamics must be studied.

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Publication Date
Tue Dec 17 2013
Journal Name
Al-kindy College Medical Journal
Levels of Some Proinflammatory Cytokines in Obese Women with Polycystic Ovary Syndrome after Metformin Therapy
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Publication Date
Thu Aug 18 2022
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Resource consumption accounting technique between traditional cost systems and contemporary cost management techniques in measuring the cost of products - A conceptual vision
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The contemporary business environment is witnessing increasing calls for modifications to the traditional cost system, and a trend towards adopting cost management techniques to provide appropriate financial and non-financial information for senior and executive departments, including the Resource Consumption Accounting (RCA) technique in question, which classifies costs into fixed and variable to support the decision-making process. Moreover, (RCA) combines two approaches to cost estimation, the first based on activity-based cost accounting (ABC) and the second on the German cost accounting method (GPK). The research aims to provide a conceptual vision for resource consumption accounting, after Considering it as an accounting te

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Publication Date
Sat Oct 28 2023
Journal Name
Baghdad Science Journal
Quantum Theory of Atom in Molecules Investigation Trinuclear Ruthenium: DFT Approach
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The topological indices of the "[(µ3-2, 5-dioxyocyclohexylidene)-bis ((2-hydrido)-nonacarbonyltriruthenium]” were studied within the quantum theory of atoms in the molecule (QTAIM), clusters are
analyzed using the density functional theory (DFT). The estimated topological variables accord with prior
descriptions of comparable transition metal complexes. The Quantum Theory of Atom, in molecules
investigation of the bridging core component, Ru3H2, revealed critical binding points (chemical bonding)
between Ru (1) and Ru (2) and Ru (3). Consequently, delocalization index for this non-bonding interaction
was calculated in the core of Ru3H2, the interaction is of the (5centre–5electron) class.

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Publication Date
Fri Jul 28 2023
Journal Name
The Journal Of Physical Chemistry A
Tubular Magnetic Shielding Scan (TMSS): A New Technique for Molecular Space Exploration. (i) The Case of Aromaticity of Benzene and [<i>n</i>]Paracyclophanes
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Both traditional and novel techniques were employed in this work for magnetic shielding evaluation to shed new light on the magnetic and aromaticity properties of benzene and 12 [n]paracyclophanes with n = 3–14. Density functional theory (DFT) with the B3LYP functional and all-electron Jorge-ATZP and x2c-TZVPPall-s basis sets was utilized for geometry optimization and magnetic shielding calculations, respectively. Additionally, the 6-311+G(d,p) basis set was incorporated for the purpose of comparing the magnetic shielding results. In addition to traditional evaluations such as NICS/NICSzz-Scan, and 2D-3D σiso(r)/σzz(r) maps, two new techniques were implemented: bendable grids (BGs) and cylindrical grids (CGs) of ghost atoms (Bqs). BGs a

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Publication Date
Wed Apr 25 2012
Journal Name
The Nineteenth Scientific Conference The College Of Education \al-mustansiriyah University
Solution of Ordinary BVP's of Eighth Order Using Osculatory Interpolation Technique
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The aim of this paper is to present method for solving ordinary differential equations of eighth order with two point boundary conditions. We propose two-point osculatory interpolation to construct polynomial solution.

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Publication Date
Tue Aug 02 2022
Journal Name
Karbala International Journal Of Modern Science
Performance Simulation for Adaptive Optics Technique Using OOMAO Toolbox
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The Adaptive Optics technique has been developed to obtain the correction of atmospheric seeing. The purpose of this study is to use the MATLAB program to investigate the performance of an AO system with the most recent AO simulation tools, Objected-Oriented Matlab Adaptive Optics (OOMAO). This was achieved by studying the variables that impact image quality correction, such as observation wavelength bands, atmospheric parameters, telescope parameters, deformable mirror parameters, wavefront sensor parameters, and noise parameters. The results presented a detailed analysis of the factors that influence the image correction process as well as the impact of the AO components on that process

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Publication Date
Sun Oct 31 2021
Journal Name
Periodicals Of Engineering And Natural Sciences (pen)
Image segmentation by using thresholding technique in two stages
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Image segmentation can be defined as a cutting or segmenting process of the digital image into many useful points which are called segmentation, that includes image elements contribute with certain attributes different form Pixel that constitute other parts. Two phases were followed in image processing by the researcher in this paper. At the beginning, pre-processing image on images was made before the segmentation process through statistical confidence intervals that can be used for estimate of unknown remarks suggested by Acho & Buenestado in 2018. Then, the second phase includes image segmentation process by using "Bernsen's Thresholding Technique" in the first phase. The researcher drew a conclusion that in case of utilizing

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Publication Date
Sat Jan 01 2022
Journal Name
Urology Annals
Modified snodgrass hypospadias repair using the lembert suturing technique
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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Merge Operation Effect On Image Compression Using Fractal Technique
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Fractal image compression gives some desirable properties like fast decoding image, and very good rate-distortion curves, but suffers from a high encoding time. In fractal image compression a partitioning of the image into ranges is required. In this work, we introduced good partitioning process by means of merge approach, since some ranges are connected to the others. This paper presents a method to reduce the encoding time of this technique by reducing the number of range blocks based on the computing the statistical measures between them . Experimental results on standard images show that the proposed method yields minimize (decrease) the encoding time and remain the quality results passable visually.

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