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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 allow for the recording of magnetic shielding from the bent ring levels of [n]pCPs, while CGs provide tubular magnetic shielding scan (TMSS) maps detailing the magnetic shielding from a cylindrical region above and below the ring frame. Our findings suggest that smaller [n]pCPs with n < 6 exhibit deviations in the magnetic shielding above and below the ring, indicating a broken electron delocalization under the ring. In contrast, larger [n]pCPs tend to behave similarly to benzene in terms of magnetic shielding. Moreover, we found that shorter polymethylene chains of [n]pCPs exhibit significantly higher magnetic shielding interactions with the ring. Both of the above techniques offer new and promising tools for characterizing nonplanar aromatic compounds, thereby contributing to a deeper understanding of their magnetic and electronic properties.

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Publication Date
Sun Dec 01 2019
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Exercise the leadership of the tax administration leaders to drive away the strategic orientation And its relation to organizational excellence: Practical research in the General Authority for Taxes
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The aim of the research is to assess the practice of tax administration to diminish the strategic direction of (proactive, analytical, defensive, response) and the nature of its relationship to organizational excellence represented by (leadership, strategic planning, focus on taxpayers, information and analysis and knowledge management, focus on operations, focus on forces. The questionnaire was adopted as a main tool in collecting data and information from the sample members of the General Authority for Taxes (110) who are in the site (m.  Second Division Manager, Ms The statistical program (SPSS) was used to calculate (mean, standard deviation, difference coefficient, correlation coefficient, t-test). The research reached a number

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Publication Date
Tue Feb 26 2019
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Use the Style of the Activity Based Cost time Drivine (TDABC) and its Impact on the Untapped Resources: Empirical study in the General Company for Textile Industries - Wasit
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   The research aims to identify the importance of using the style of the cost on the basis of activity -oriented in time TDABC and its role in determining the cost of products more equitably and thus its impact on the policy of allocation of resources through the reverse of the changes that occur on an ongoing basis in the specification of the products and thus the change in the nature and type of operations . The research was conducted at the General Company for Textile Industries Wasit / knitting socks factory was based on research into the hypothesis main of that ( possible to calculate the cost of activities that cause the production through the time it takes to run these activities can then be re- distributed product cost

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Publication Date
Tue Oct 01 2019
Journal Name
Journal Of Economics And Administrative Sciences
The impact of the RMB exchange rate on the value of Chinese exports For the period (1978-2017) using the Angel-Granger model
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In this research, we sought to identify the nature of the relationship between the exchange rate of the Chinese yuan and the value of Chinese exports, through the formulation of a standard model based on the model of common integration, and based on the data of the study and using the test "Angel-Granger" It reflects the relationship between the two research variables, through which the relationship between the RMB exchange rate and the value of Chinese exports was estimated during the period 1978-2017.

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Publication Date
Tue Jun 01 2021
Journal Name
Journal Of Engineering
Development and Verification of the Capacity Curve for Two Dimensional Reinforced Concrete Moment-Resisting Frames System under Earthquake Loading
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Pushover analysis is an efficient method for the seismic evaluation of buildings under severe earthquakes. This paper aims to develop and verify the pushover analysis methodology for reinforced concrete frames. This technique depends on a nonlinear representation of the structure by using SAP2000 software. The properties of plastic hinges will be defined by generating the moment-curvature analysis for all the frame sections (beams and columns). The verification of the technique above was compared with the previous study for two-dimensional frames (4-and 7-story frames). The former study leaned on automatic identification of positive and negative moments, where the concrete sections and steel reinforcement quantities the

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Publication Date
Tue Dec 06 2022
Journal Name
Iraqi National Journal Of Nursing Specialties
Assessment of Reasons for Partial Compliance and Non-compliance to the Routine Childhood Vaccination Schedule in Al-Karkh District
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Abstract

      Objective (s): To evaluate reasons for partial compliance and non-compliance to the

                              routine childhood vaccination schedule in Al-Karkh district 

Methodology: Descriptive study , using the evaluation approach, is carried throughout the present study to determine the reasons for the Routine Childhood Vaccination at  health care sectors and primary health care centers at  Al-Karkh District in Baghdad City, Convenient, non-probability, sample of (90) mother who are recruited from health care sectors at Al-Karkh District in Baghdad City. All mothers, who ha

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Publication Date
Thu Jul 31 2025
Journal Name
Modern Sport
The effect of Developing special endurance using multiple round periods on some physical and functional indicators for elite boxers
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Publication Date
Fri Mar 01 2019
Journal Name
Studia Ubb Chemia,
EXCESS AND DEVIATIONS PROPERTIES FOR THE BINARY SOLVENT MIXTURES OF TETRAHYDROFURFURYL ALCOHOL WITH SOME AROMATIC HYDROCARBONS AT 298.15 K.
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In this work, excess properties (eg excess molar volume (VE), excess viscosity (ȠE), excess Gibbs free energy of activation of viscos flow (ΔG* E) and molar refraction changes (ΔnD) of binary solvent mixtures of tetrahydrofurfuryl alcohol (THFA) with aromatic hydrocarbons (benzene, toluene and p-xylene) have been calculated. This was achieved by determining the physical properties including density ρ, viscosity Ƞ and refraction index nD of liquid mixtures at 298.15 K. Results of the excess parameters and deviation functions for the binary solvent mixtures at 298.15 K have been discussed by molecular interactions that occur in these mixtures. Generally, parameters showed negative values and have been found to fit well to Redlich-Kister

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Publication Date
Sat Dec 01 2012
Journal Name
Iraqi Journal Of Physics
Theoretical study of matter density distribution and elastic electron scattering form factors for the neutron-rich 22C exotic nucleus
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The ground state proton, neutron, and matter density distributions and corresponding root-mean-square radii (rms) of the unstable neutron-rich
22C exotic nucleus are investigated by two-frequency shell model (TFSM) approach. The single-particle wave functions of harmonic-oscillator (HO)
potential are used with two oscillator parameters bcore and bhalo. According to this model, the core nucleons of 20C are assumed to move in the model
space of spsdpf. Shell model calculations are performed with (0+2)hw truncations using Warburton-Brown psd-shell (WBP) interaction. The outer (halo) two neutrons in 22C are assumed to move in HASP (H. Hasper) model space (2s1/2, 1d3/2, 2p3/2, and 1f7/2 orbits) using the HASP interaction. The halo st

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Publication Date
Thu Jul 31 2025
Journal Name
Journal Of Physical Education
The Effect of Constructive Learning Model on Cognitive Achievement and Learning dribbling Skill in Soccer for Secondary School Students
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The research aimed at identifying the effect of using constructive learning model on academic achievement and learning soccer dribbling Skill in 2nd grade secondary school students. The researcher used the experimental method on (30) secondary school students; 10 selected for pilot study, 20 were divided into two groups. The experimental group followed constructive learning model while the controlling group followed the traditional method. The experimental program lasted for eight weeks with two teaching sessions per week for each group. The data was collected and treated using SPSS to conclude the positive effect of using constructive learning model on developing academic achievement and learning soccer dribbling Skill in 2nd grade seconda

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Publication Date
Thu Jul 07 2011
Journal Name
Arabian Journal Of Geosciences
Mineralogy, geochemistry, and reserve estimation of the Euphrates limestone for Portland cement industry at Al-Najaf area, South Iraq
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