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Predicting a New Δ‐Proton Sponge‐Base of 4,12‐Dihydrogen‐4,8,12‐triazatriangulene through Proton Affinity, Aromatic Stabilization Energy, and Aromatic Magnetism
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Abstract<p>Herein, we report designing a new Δ (delta‐shaped) proton sponge base of 4,12‐dihydrogen‐4,8,12‐triazatriangulene (compound <bold>1</bold>) and calculating its proton affinity (<italic>PA</italic>), aromatic stabilization, natural bond orbital (NBO), electron density <italic>ρ</italic>(r), Laplacian of electron density ∇<sup>2</sup><italic>ρ</italic>(r), (2D‐3D) multidimensional <italic>off</italic>‐nucleus magnetic shielding (<italic>σ</italic><sub>zz</sub>(r) and <italic>σ</italic><sub>iso</sub>(r)), and scanning nucleus‐independent chemical shift (NICS<sub>zz</sub> and NICS). Density functional theory (DFT) at B3LYP/6‐311+G(d,p), ωB97XD/6‐311+G(d,p), and PW91/def2TZVP were used to compute the magnetic shielding variables. In addition, relevant bases like pyridine, quinoline, and acridine were also studied and compared. The protonation of compound <bold>1</bold> yields a highly symmetric carbocation of three Hückel benzenic rings. Comparing our findings of the studied molecules showed that compound <bold>1</bold> precedes others in <italic>PA</italic>, aromatic isomerization stabilization energy, and basicity. Therefore, the basicity may be enhanced when a conjugate acid gains higher aromatic features than its unprotonated base. Both multidimensional <italic>σ</italic><sub>zz</sub>(r) and <italic>σ</italic><sub>iso</sub>(r) <italic>off</italic>‐nucleus magnetic shieldings outperformed electron‐based techniques and can visually monitor changes in aromaticity that occur by protonation. The B3LYP/6‐311+G(d,p), ωB97XD/6‐311+G(d,p), and PW91/def2TZVP levels showed no significant differences in detailing isochemical shielding surfaces.</p>
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Publication Date
Sun Sep 06 2015
Journal Name
Baghdad Science Journal
A New Three Step Iterative Method without Second Derivative for Solving Nonlinear Equations
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In this paper , an efficient new procedure is proposed to modify third –order iterative method obtained by Rostom and Fuad [Saeed. R. K. and Khthr. F.W. New third –order iterative method for solving nonlinear equations. J. Appl. Sci .7(2011): 916-921] , using three steps based on Newton equation , finite difference method and linear interpolation. Analysis of convergence is given to show the efficiency and the performance of the new method for solving nonlinear equations. The efficiency of the new method is demonstrated by numerical examples.

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Publication Date
Fri Jan 01 2016
Journal Name
Machine Learning And Data Mining In Pattern Recognition
A New Strategy for Case-Based Reasoning Retrieval Using Classification Based on Association
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Publication Date
Thu Dec 01 2016
Journal Name
Swarm And Evolutionary Computation
A new multi-objective evolutionary framework for community mining in dynamic social networks
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Publication Date
Mon Dec 25 2017
Journal Name
Al-khwarizmi Engineering Journal
A new Cumulative Damage Model for Fatigue Life Prediction under Shot Peening Treatment
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 Abstract

In this paper, fatigue damage accumulation were studied using many methods i.e.Corton-Dalon (CD),Corton-Dalon-Marsh(CDM), new non-linear model and experimental method. The prediction of fatigue lifetimes based on the two classical methods, Corton-Dalon (CD)andCorton-Dalon-Marsh (CDM), are uneconomic and non-conservative respectively. However satisfactory predictions were obtained by applying the proposed non-linear model (present model) for medium carbon steel compared with experimental work. Many shortcomings of the two classical methods are related to their inability to take into account the surface treatment effect as shot peening. It is clear that the new model shows that a much better and cons

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Publication Date
Mon Oct 03 2022
Journal Name
International Journal Of Interactive Mobile Technologies (ijim)
A New Feature-Based Method for Similarity Measurement under the Linux Operating System
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This paper presents a new algorithm in an important research field which is the semantic word similarity estimation. A new feature-based algorithm is proposed for measuring the word semantic similarity for the Arabic language. It is a highly systematic language where its words exhibit elegant and rigorous logic. The score of sematic similarity between two Arabic words is calculated as a function of their common and total taxonomical features. An Arabic knowledge source is employed for extracting the taxonomical features as a set of all concepts that subsumed the concepts containing the compared words. The previously developed Arabic word benchmark datasets are used for optimizing and evaluating the proposed algorithm. In this paper,

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Publication Date
Sun Apr 01 2012
Journal Name
American Journal Of Applied Sciences
A New Strategy for Signaling Overhead Reduction in the Proxy Mobile IPv6 Protocol
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Publication Date
Thu Feb 01 2018
Journal Name
Journal Of Engineering
Using a New Modification on Wind Turbine Ventilator for Improving Indoor Air Quality
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This paper describes a newly modified wind turbine ventilator that can achieve highly efficient ventilation. The new modification on the conventional wind turbine ventilator system may be achieved by adding a Savonius wind turbine above the conventional turbine to make it work more efficiently and help spinning faster. Three models of the Savonius wind turbine with 2, 3, and 4 blades' semicircular arcs are proposed to be placed above the conventional turbine of wind ventilator to build a hybrid ventilation turbine. A prototype of room model has been constructed and the hybrid turbine is placed on the head of the room roof. Performance's tests for the hybrid turbine with a different number of blades and different values o

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Publication Date
Tue Jul 31 2012
Journal Name
Journal Of Babylon University/pure And Applied Sciences/
An Evaluation of the Effect of Bleaching Agent on Microhardness of a New Silorane-Based Restorative System and Methacrylate-Based Restorative Material
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Abstract Rasha Hameid Jehad Baghdad University Background: The high reactivity of hydrogen peroxide used in bleaching agents have raised important questions on their potential adverse effects on physical properties of restorative materials. The purpose of this in vitro study was to evaluate the effect of in-office bleaching agents on the microhardness of a new Silorane-based restorative material in comparison to methacrylate-based restorative material. Materials and method: Forty specimens of Filtek™ P90 (3M ESPE,USA) and Filtek™ Supreme XT (3M ESPE, USA) of (8mm diameter and 3m height) were prepared. All specimens were polished with Sof-Lex disks (3M ESPE, USA). All samples were rinsed and stored in incubator 37˚C for 24 ho

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Publication Date
Sun Jan 01 2023
Journal Name
Computers, Materials &amp; Continua
Hybrid Deep Learning Enabled Load Prediction for Energy Storage Systems
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Publication Date
Fri Dec 30 2011
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Energy Generation from Static Water Head Developed By Forward Osmosis
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In this work, the possibility of utilizing osmosis phenomenon to produce energy as a type of the renewable energy using Thin Film Composite Ultra Low Pressure membrane TFC-ULP was studied. Where by forward osmosis water passes through the membrane toward the concentrated brine solution, this will lead to raise the head of the high brine solution. This developed static head may be used to produce energy. The aim of the present work is to study the static head developed and the flux on the high brine water solution side when using forward and reverse osmosis membranes for an initial concentration range from 35-300 g/l for each type of membrane used at room temperature and pressure conditions, and finally calculating the maximum possible po

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