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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 Feb 01 2021
Journal Name
Journal Of Engineering Science And Technology
Water quality modelling and management of diyala river and its impact on tigris river
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Publication Date
Thu Dec 01 2022
Journal Name
Journal Of Engineering
Multi-Criteria Optimization for Governmental Projects Priority Ranking Depending on Fuzzified Experts’ Opinion using Hygiene Approach
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Each organization struggles to exploit each possible opportunity for gaining success and continuing with its work carrier. In this field, organization success can be concluded by fulfilling end user requirements combined with optimizing available resources usage within a specified time and acceptable quality level to gain maximum profit. The project ranking process is governed by the multi-criteria environment, which is more difficult for the governmental organization because other organizations' main target is maximizing profit constrained with available resources. The governmental organization should consider human, social, economic and many more factors. This paper focused on building a multi-criteria optimizing proje

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Publication Date
Tue Jun 09 2020
Journal Name
Article In Journal Of Engineering Science And Technology
English Numbers Recognition Based on Sign Language Using Line-Slope Features and PSO-DBN Optimization Method
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Publication Date
Fri Apr 01 2022
Journal Name
Baghdad Science Journal
Iron (II) Determination in Lipstick Samples using Spectrophotometric and Microfluidic Paper-based Analytical Device (µPADs) Platform via Complexation Reaction with Iron Chelator 1, 10-phenanthroline: A Comparative Study
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This study was undertaken to introduce a fast, accurate, selective, simple and environment-friendly colorimetric method to determine iron (II) concentration in different lipstick brands imported or manufactured locally in Baghdad, Iraq. The samples were collected from 500-Iraqi dinars stores to establish routine tests using the spectrophotometric method and compared with a new microfluidic paper-based analytical device (µPAD) platform as an alternative to cost-effective conventional instrumentation such as Atomic Absorption Spectroscopy (AAS). This method depends on the reaction between iron (II) with iron(II) selective chelator 1, 10-phenanthroline(phen) in the presence of reducing agent hydroxylamine (HOA) and sodium acetate (NaOAc) b

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Publication Date
Wed Mar 01 2023
Journal Name
Journal Of Ovonic Research
Effect of reduced graphene oxide hybridization on ZnO nanoparticles sensitivity to NO2 gas: A DFT study
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In the present work, a density functional theory (DFT) calculation to simulate reduced graphene oxide (rGO) hybrid with zinc oxide (ZnO) nanoparticle's sensitivity to NO2 gas is performed. In comparison with the experiment, DFT calculations give acceptable results to available bond lengths, lattice parameters, X-ray photoelectron spectroscopy (XPS), energy gaps, Gibbs free energy, enthalpy, entropy, etc. to ZnO, rGO, and ZnO/rGO hybrid. ZnO and rGO show n-type and p-type semiconductor behavior, respectively. The formed p-n heterojunction between rGO and ZnO is of the staggering gap type. Results show that rGO increases the sensitivity of ZnO to NO2 gas as they form a hybrid. ZnO/rGO hybrid has a higher number of vacancies that can b

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Publication Date
Sat Feb 01 2020
Journal Name
Optik
Composition effects on formation energies, electronic and vibrational properties of ZnCdS wurtzoid molecules: A DFT study
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Publication Date
Mon Dec 20 2021
Journal Name
Baghdad Science Journal
Noncovalently D-arabinitol Molecularly Imprinted Polymers (MIPs) to Identify Different Sugar Alcohols
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Molecularly imprinted polymers (MIPs) are an effective method for separating enantiomeric compounds. The main objective of this research is to synthesize D-arabinitol MIPs, which can selectively separate D-arabinitol and its potential application to differentiate it from its enantiomer compound through a non-covalent approach. A macroporous polymer was synthesized using D-arabinitol as a template, acrylamide as a functional monomer, ethylene glycol dimethacrylate (EGDMA) being a cross-linker, dimethylsulfoxide (DMSO) being a porogen, as well as benzoyl peroxide being an initiator. After polymer synthesis, D-arabinitol was removed by a mixture of methanol and acetic acid (4:1, v/v). Fourier-Transform Infrared spectroscopy (FT-IR) and Scan

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Publication Date
Fri Apr 20 2018
Journal Name
Iaes International Journal Of Artificial Intelligence (ij-ai)
Optimization of Digital Histopathology Image Quality
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One of the biomedical image problems is the appearance of the bubbles in the slide that could occur when air passes through the slide during the preparation process. These bubbles may complicate the process of analysing the histopathological images. The objective of this study is to remove the bubble noise from the histopathology images, and then predict the tissues that underlie it using the fuzzy controller in cases of remote pathological diagnosis. Fuzzy logic uses the linguistic definition to recognize the relationship between the input and the activity, rather than using difficult numerical equation. Mainly there are five parts, starting with accepting the image, passing through removing the bubbles, and ending with predict the tissues

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Publication Date
Thu Jan 01 2009
Journal Name
2009 Wri International Conference On Communications And Mobile Computing
Optimization of Cooperation Sensing Spectrum Performance
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Cooperation spectrum sensing in cognitive radio networks has an analogy to a distributed decision in wireless sensor networks, where each sensor make local decision and those decision result are reported to a fusion center to give the final decision according to some fusion rules. In this paper the performance of cooperative spectrum sensing examines using new optimization strategy to find optimal weight and threshold curves that enables each secondary user senses the spectrum environment independently according to a floating threshold with respect to his local environment. Our proposed approach depends on proving the convexity of the famous optimization problem in cooperative spectrum sensing that stated maximizing the probability of detec

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Publication Date
Sun Dec 01 2019
Journal Name
Al-khwarizmi Engineering Journal
Evaluation and Improvement of Manufacturing System Using Computer Software Arena
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The main purpose of the paper is to identify the controllability of an existing production system; yogurt production line in Abu Ghraib Dairy Factory which has several machines of food processing and packing that has been studied. Through the starting of analysis, instability in production has been found in the factory. The analysis is built depending on experimental observation and data collection for different processing time of the machines, and statistical analysis has been conducted to model the production system. Arena Software is applied for simulating and analyzing the current state of the production system, and results are expanded to improve the system production and efficiency. Research method is applied to contribute in knowi

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