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Calculation of Stabilization Energy of Tetrahedrane with its Nitrogen Substituted Derivatives by DFT Method and Driving an Empirical Relation Connect it with Charge Functions of the Molecule
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In this work the strain energy of tetrahedrane and its nitrogen substituted molecules were calculated by isodesmic reaction method according to DFT quantum chemical fashion, the used basis set was 6-31G/B3-LYP, in addition all structures were optimized by RM1 semi-empirical method. From the obtained data we estimate an empirical equation connect between strain energy of the molecule with charge functions represented by dipole moment of the molecule plus accumulated charge density involved within the tetrahedron frame plus the number of nitrogen atoms. The results indicate the charge spreading factors by polarization and processes are the most important factors in decreasing the strain energy.

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Publication Date
Wed Feb 01 2023
Journal Name
Journal Of Engineering
An Empirical Investigation on Snort NIDS versus Supervised Machine Learning Classifiers
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With the vast usage of network services, Security became an important issue for all network types. Various techniques emerged to grant network security; among them is Network Intrusion Detection System (NIDS). Many extant NIDSs actively work against various intrusions, but there are still a number of performance issues including high false alarm rates, and numerous undetected attacks. To keep up with these attacks, some of the academic researchers turned towards machine learning (ML) techniques to create software that automatically predict intrusive and abnormal traffic, another approach is to utilize ML algorithms in enhancing Traditional NIDSs which is a more feasible solution since they are widely spread. To upgrade t

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Publication Date
Tue Nov 01 2022
Journal Name
Chemical Methodologies
Study of Optical and Structural Properties of CdTe Quantum Dots Capped with 3MPA Using Hydrothermal Method
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Quantum dots (QDs) can be defined as nanoparticles (NPs) in which the movement of charge carriers is restricted in all directions. CdTe QDs are one of the most important semiconducting crystals among other various types where it has a direct energy gap of about 1.53 eV. The aim of this study is to exaine the optical and structural properties of the 3MPA capped CdTe QDs. The preparation method was based on the work of Ncapayi et al. for preparing 3MPA CdTe QDs, and hen, the same way was treated as by Ahmed et al. via hydrothermal method by using an autoclave at the same temperature but at a different reaction time. The direct optical energy gap of CdTe QDs is between 2.29 eV and 2.50 eV. The FTIR results confirmed the covalent bonding betwee

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Scopus
Publication Date
Wed Jun 11 2008
Journal Name
Journal Of Al-nahrain University
ANALYSIS OF A MOLECULAR DYNAMICS SIMULATION OF THE ACETYLCHOLINESTERASE ENZYME AND ITS COMPLEX WITH (AXILLARIDINE-A) INHIBITOR
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Molecular dynamics (MD) simulations were carried out in order to investigate the binding mode of axillaridine-A at the active site of human acetylcholinesterase (AChE) enzyme. 2.0 nanosecond of MD simulations was made for the protein and the complex to dynamically explore the active site and the behavior of the ligand at the peripheral AChE binding site. These calculations for the enzyme alone showed that the active site of AChE is located at the bottom of a deep and narrow cavity whose surface is lined with rings of aromatic residues and Tyr72 is almost perpendicular to the Trp286 ring and forms a stable - interaction. The size of the active site of the complex decreases with time due to increase the interaction. Axillaridine-A forms

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Publication Date
Sun Oct 15 2023
Journal Name
Sumer 3
Assessment of the Salivary level of Sphingosine kinases-1 in periodontitis and its correlation with periodontal parameters
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One of the key molecules in the conversion of sphingosine to sphingosine-1- phosphate is SPHK-1, also known as Sphingosine Kinase 1 (SPHK-1). Sphingosine-1-phosphate (S1P) is a lipid that acts as a signaling molecule and plays an essential role in inflammatory and immunomodulatory responses. S1P has recently been identified as a mediator and a biomarker in inflammatory bone diseases such as osteoporosis and inflammatory osteolysis based on the biological effects of S1P in osteoclastic and osteoblastic cells and immune cells. According to recent research, S1P may play a role in the pathogenesis of periodontitis, an inflammatory bone-destructive condition. This study assesses the salivary level SPHK-1 in periodontitis and its correlat

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Publication Date
Sat Mar 02 2019
Journal Name
World Heart Journal
Assessment of the Left Ventricular Mass (LVM) among Patients with Diabetes in Relation to Age Using Doppler Echocardiography
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Background: Diabetes mellitus a major factor that has adverse effects on the vascular system and the heart. It causes an increase in cardiac muscle thickness, resulting in decreased compliance and increased peripheral arterial stiffness. This study aims to assess the left ventricular mass (LVM) and left ventricular hemodynamic changes in diabetic patients measured by Doppler echocardiography. Patients and Methods: The study included 50 diabetic patients ranging in age between 25 and 80 years, (mean age: 54.1 ± 15.10, 19 males, 31 females) and 50 healthy subjects, aged 25 to 80 years (mean age: 48.52 ± 14.45, 11 males, 39 females). Doppler echocardiography was used to assess left ventricular function. The measurements included

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Publication Date
Sat Aug 12 2017
Journal Name
Journal Of Engineering
Prepare rules spatial data for soils and the Calculation of an Area in Iraq for Industrial Purposes using Geographic Information Systems (GIS)
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      The process of soil classification in Iraq for industrial purposes is important topics that need to be extensive and specialized studies. In order for the advancement of reality service and industrial in our dear country, that a lot of scientific research touched upon the soil classification in the agricultural, commercial and other fields. No source and research can be found that touched upon the classification of land for industrial purposes directly. In this research specialized programs have been used such as geographic information system software The geographical information system permits the study of local distribution of phenomena, activities and the aims that can be determined in the loca

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Publication Date
Wed Dec 14 2016
Journal Name
Journal Of Baghdad College Of Dentistry
Efficacy of Papacarie in Reduction Total Bacterial Count in Comparison with the Conventional Rotary Method
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Background: The change in the concepts of cavity preparation and the development of reliable adhesive materials lead to the development of alternative methods of caries removal. Chemo-mechanical caries removal (CMCR) involves the chemical softening of carious dentin, followed by its removal with manual excavation. The present study was conducted to evaluate clinically the efficiency of caries removal using a new chemo-mechanical agent (Papacarie) compared to the conventional drilling method in reduction of total bacterial count. Material and methods: The study is a split mouth design. The sample composes from sixty mandibular deciduous molars teeth in thirty children, between six to nine years of age with bilateral class I deep occlusal car

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Publication Date
Mon Feb 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
The role of the requirements of Total Quality Environmental Management in promoting environmental sustainability-An Empirical Study in the Iraqi Drilling Company
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Abstract

quality issue is the only issue the interesting in recent years of the last century, but also came out of sync with the other issue is the issue of environment, Where they have become represent two sides of one currency, challenges faced by the world and raised by the environmental problems have made industrial organizations pay great attention to the environment by improving their environmental performance, and that's where the oil industry is one of the most dangerous industries, influential and damaging to the environment due to the organizations move away from oil for adoption The application of EMS then a tool to improve environmental performance has been chosen sam

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Publication Date
Sun Mar 01 2015
Journal Name
Baghdad Science Journal
Performance evolution of a hybrid thermal solar air conditioning system and compare it with a traditional system according to Iraq weather
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In a hybrid cooling solar thermal systems , a solar collector is used to convert solar energy into heat energy in order to super heat the refrigerant leaving the compressor, and this process helps in the transformation of refrigerant state from gaseous state to the liquid state in upper two-thirds of the condenser instead of the lower two-thirds such as in the traditional air-conditioning systems and this will reduce the energy needed to run the process of cooling .In this research two systems with a capacity of 2 tons each were used, a hybrid air-conditioning system with an evacuated tubes solar collector and a traditional air-conditioning system . The refrigerant of each type was R22.The comparison was in the amou

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Publication Date
Mon Feb 14 2022
Journal Name
Journal Of Educational And Psychological Researches
Selective Attention and Its Relation to cognitive Load and Thinking Mistakes of Baghdad University Students
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The present search aims to develop a test for selective attention, cognitive load and thinking mistakes and measuring these concepts among Baghdad university students. To make a comparison between the selective attention, cognitive load, and the mistakes of thinking among students in term of gender. To identify the relationship among the selective attention, cognitive load and the mistakes of thinking of university students. To achieve these purposes, the searcher has developed a test for selective attention, cognitive load, and the mistakes of thinking. Then, these tools were applied to a sample of (200) university students were selected from (21) college. The researcher used t-test of one sample, t-test of two independent

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