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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
Mon Aug 01 2016
Journal Name
Journal Of Engineering
Prediction of Monthly Fluoride Content in Tigris River using SARIMA Model in R Software
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The need to create the optimal water quality management process has motivated researchers to pursue prediction modeling development. One of the widely important forecasting models is the sessional autoregressive integrated moving average (SARIMA) model. In the present study, a SARIMA model was developed in R software to fit a time series data of monthly fluoride content collected from six stations on Tigris River for the period from 2004 to 2014. The adequate SARIMA model that has the least Akaike's information criterion (AIC) and mean squared error (MSE) was found to be SARIMA (2,0,0) (0,1,1). The model parameters were identified and diagnosed to derive the forecasting equations at each selected location. The correlation coefficien

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Publication Date
Sun Sep 01 2019
Journal Name
Baghdad Science Journal
Spectrophotometric Assay of Salbutamol Sulphate in Pharmaceutical Preparations by Coupling with Diazotized ρ-bromoaniline
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In this research, salbutamol sulphate (SAS) has been determined by a simple, rapid and sensitive spectrophotometric method. Salbutamol sulphate in this method is based on the coupling of SAS with diazotized ρ- bromoaniline reagent in alkaline medium of Triton X-100 (Tx) to form an orange azo dye which is stable and water-soluble. The azo dye is exhibiting maximum absorption at 441 nm. A 10 - 800 µg of SAS is obeyed of Beer's law in a final volume of 20 ml, i.e., 0.5- 40 ppm with ε, the molar absorptivity of 48558 L.mol-1.cm-1 and Sandell's sensitivity index of 0.01188 µg.cm-2. This new method does not need solvent extraction or temperature control which is well applied to determine SAS in d

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Publication Date
Tue Jun 30 2020
Journal Name
Pakistan Journal Of Phytopathology
PROTECTIVE EFFECT OF OLIVE POLYPHENOLS ON WATERMELON AGAINST FUSARIUM OXYSPORUM F. SP. NIVEUM INFECTION
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Publication Date
Thu Jun 30 2022
Journal Name
Iraqi Journal Of Laser
PDF Fiber Laser Effect on Bond Strength of Titanium implant abutment to Resin Cement
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Aim: surface modification of titanium using fiber laser 1064 nm to enhance the bond strength to resin cement. Material and Methods: thirty titanium discs of 0.6 cm x 0.3 cm (diameter and thickness respectively) were categorized after preparation into three groups (n=10) as follows: control group with no surface treatment and two test groups were treated with fiber laser after estimation the appropriate parameters in the pilot study which are 81 ns pulse duration, 30,000 Hz frequency, 50 µm spot size and 10,000 mm/s scanning speed and different average power values (10 W and 20 W) depending on the tested group. Titanium discs surface characterization was performed by scanning electron microscope (SEM), a

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Publication Date
Thu Sep 15 2022
Journal Name
Journal Of Baghdad College Of Dentistry
12- months color stability of direct resin composite veneers in anterior teeth: Clinical trial
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Background: This clinical trial aims to evaluate the color changes of direct resin composite veneer (DCV) restorations based on spectrophotometric analysis of 4 different types of resin composites between the baseline immediately after polishing and after one year of follow-up. Materials and methods: 28 patients were assessed for eligibility for participation, aged between 18 and 38 years old, who indicated for DCV restorations in anterior maxillary teeth were considered for participation in this study. In total, 25 patients who met the inclusion criteria were selected (6 males and 19 females, mean age: 20.9 at the time of restoration placement), and 3 patients were excluded. Partic

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Publication Date
Thu May 18 2023
Journal Name
Journal Of Engineering
Competitive Stripping of Multi-Organic Pollutants from Contaminated Water in Bubble Column Semi-Batch
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Air  stripping  for  removal  of  Trichloroethylene  (TCE),  Chloroform  (CF)  and  Dichloromethane (DCM) from water were studied in a bubble column (0.073 m inside dia. and 1.08 m height with several sampling ports). The contaminated water was prepared from deionized water and VOCs. The presence of VOCs in feed solution was single, binary or ternary components. They were diluted to the concentrations ranged between 50 mg/l to 250 mg/l. The experiments were carried out in batch experiments which regard the bubble column as stirred tank and only gas was bubbled through stationary liquid. In this case transient measurements of VOC concentration in the liquid phase and the measured concentra

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Publication Date
Sun Apr 02 2017
Journal Name
Journal Of Educational And Psychological Researches
Assisting Students of Al-Quds Open University to Design Computerized Lessons According to ADDIE
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This Action research aimed at Assisting Students of Faculty of Educational Sciences  at Al-Quds Open University to design computerized  lessons using the Power Point software and according to ADDIE model. The study sample consisted of 40 students  who were taking a course titled Technology of Education during the second semester of the 2014-2015 academic year and three academic instructors . To collect the required date  , the researchers used  focus group technique and structured interviews to get information from the 40 students and the three academic instructors involved in the course Technology of Education in QOU /Nablus Branch. In addition to these methods, a workshop with a guiding checklist was employed t

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Publication Date
Tue Jul 30 2019
Journal Name
Sn Applied Sciences
Removal of oil emulsion from aqueous solution by using Ricinus communis leaves as adsorbent
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Publication Date
Fri Jul 01 2022
Journal Name
Caspian Journal Of Environmental Sciences
DNA-damage in blood of welders occupationally exposed to welding fume using comet assay
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Publication Date
Wed Dec 14 2011
Journal Name
Journal Of Kerbala University
Effect of prey type on some reproductive aspects in crustacean zooplankton Macrocyclops albidus (Copepoda:cyclopoida)
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The experiment was conducted to investigate the effect of prey type (Artemia nauplii, mosquito larvae and paramecium) on some reproductive aspects in crustacean zooplankton M. albidus which included reproductive period, post reproductive period, period spend to egg appearance and the period from appearance of egg to nauplii releasing. Results revealed that females fed on mosquito larvae had the highest mean of postreproductive period and lowest mean of the period spend to egg appearance, which differed significantly (P < 0.05) compared with the means of females who fed on Artemia nauplii and paramecium on the other hand the differences were not significant in reproductive period and the period from appearance of egg to nauplii releasing.