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Excited-State Aromaticity Reversals in Naphthalene and Anthracene
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Aromaticity reversals between the electronic ground (S0) and low-lying singlet (S1, S2) and triplet (T1, T2, T3) states of naphthalene and anthracene are investigated by calculating the respective off-nucleus isotropic magnetic shielding distributions using complete-active-space self-consistent field (CASSCF) wavefunctions involving gauge-including atomic orbitals (GIAOs). The shielding distributions around the aromatic S0, antiaromatic S1 (1Lb), and aromatic S2 (1La) states in naphthalene are found to resemble the outcomes of fusing together the respective S0, S1, and S2 shielding distributions of two benzene rings. In anthracene, 1La is lower in energy than 1Lb, and as a result, the S1 state becomes aromatic, and the S2 state becomes antiaromatic; the corresponding shielding distributions are found to resemble extensions by one ring of those around the S2 and S1 states in naphthalene. The lowest antiaromatic singlet state of either molecule is found to be significantly more antiaromatic than the respective T1 state, which shows that it would be incorrect to assume that the similarity between the (anti)aromaticities of the S1 and T1 states in benzene, cyclobutadiene, and cyclooctatetraene would be maintained in polycyclic aromatic hydrocarbons.

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Publication Date
Wed Jul 01 2020
Journal Name
Plant Archives
Effect of spraying with organic and bio-fertilizers on some growth characteristics of sunflower plant (Helianthus Annuus L.)
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Publication Date
Sun Nov 01 2015
Journal Name
Journal Of Engineering
Effects of Welding Parameters on Temperature Distribution and Tensile Strength of AA6061-T6 Welded by Friction Stir Welding
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The present research aims to study the effect of friction stir welding (FSW) parameters on temperature distribution and tensile strength of aluminum 6061-T6. Rotational and traverse speeds used were (500,1000,1400 rpm) and (14,40,112 mm/min) respectively. Results of mechanical tests showed that using 500rpm and 14mm/min speed give the best strength. A three- dimensional fully coupled thermal-stress finite element model via ANSYS software has been developed. The Rate dependent Johnson-Cook relation was utilized for elasto-plastic work deformations. Heat-transfer is formulated using a moving heat source, and later used the transient temperature outputs from the thermal analysis to determine equivalent stresses in the welde

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Publication Date
Mon May 28 2018
Journal Name
Biology
The Effect of Overexpressed DdRabS on Development, Cell Death, Vesicular Trafficking, and the Secretion of Lysosomal Glycosidase Enzymes
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Publication Date
Wed Jan 01 2025
Journal Name
Iv. International Rimar Congress Of Pure, Applied Sciences
A New Intrusion Detection Approach Based on RNA Encoding and K-Means Clustering Algorithm Using KDD-Cup99 Dataset
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Intrusion detection systems (IDS) are useful tools that help security administrators in the developing task to secure the network and alert in any possible harmful event. IDS can be classified either as misuse or anomaly, depending on the detection methodology. Where Misuse IDS can recognize the known attack based on their signatures, the main disadvantage of these systems is that they cannot detect new attacks. At the same time, the anomaly IDS depends on normal behaviour, where the main advantage of this system is its ability to discover new attacks. On the other hand, the main drawback of anomaly IDS is high false alarm rate results. Therefore, a hybrid IDS is a combination of misuse and anomaly and acts as a solution to overcome the dis

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Publication Date
Sun Mar 10 2013
Journal Name
Journal Of Life Sciences And Technologies
Synthesis, Characterization, and Anti-Microbial Study of Metal Complexes of Polycyclicacetal derived from PVA & Erythro-Ascorbic acid derivative
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The aim of this work is the synthesis of new grafted PVA polymer with a derivative of Erythro-ascorbic acid (pentulosono-ɣ -lactone-2, 3-enedianisoate). All synthesized compounds were characterized by thin layer chromatography (TLC) and FTIR spectra and aldehyde was also characterized by (U.V-Vis), 1HNMR, 13CNMR and mass spectra. They were also evaluated for antimicrobial properties by dilute method against four pathogenic bacteria (Escherichia coli ,Klebsiella pneumonae, Staphylococcus aureus, Staphylococcus Albus) and two fungal (Aspergillus Niger, Yeast). All polymer metal complexes showed good activities against the various microbial isolates. The polymer metal complexes showed higher activity than the free polymer. The order of increa

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Publication Date
Wed Jan 01 2020
Journal Name
Plant Archives
Evaluation of the efficiency of some mineralogical and organic materials to remove some heavy metals from contaminated soil
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Publication Date
Tue Mar 03 2020
Journal Name
Molecular Biology Reports
Correlation of GSTP1 gene variants of male Iraqi waterpipe (Hookah) tobacco smokers and the risk of lung cancer
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Glutathione-S-transferases (GSTs) play a role in the detoxification of environmental chemicals and mutagens, such as those inhaled during tobacco smoking. There have been conflicting reports concerning GST polymorphisms as risk factors in the development of lung cancer. No studies focused on Arab populations exposed to Waterpipe (WP) tobacco smoke have been undertaken. Here Polymerase Chain Reaction-Restriction Fragment Length Polymorphism (PCR-RFLP) and gene sequenc- ing were applied to analyze allelic variations in GSTP1-rs1695 and -rs1138272 amongst 123 lung cancer patients and 129 controls. The data suggest that WP smoking raised the risk of lung cancer more than three-fold (OR 3.6; 95% CI 2.1–6.0; p < 0.0001). However, there was no s

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Publication Date
Tue Nov 01 2016
Journal Name
Journal Of Engineering
Effect of Electrical Discharge Machining and Shot Blast Peening Parameters on Fatigue Life of AISI D2 Die Steel
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The present paper deals with studying the effect of electrical discharge machining (EDM) and shot blast peening parameters on work piece fatigue lives using copper and graphite electrodes. Response surface methodology (RSM) and the design of experiment (DOE) were used to plan and design the experimental work matrices for two EDM groups of experiments using kerosene dielectric alone, while the second was treated by the shot blast peening processes after EDM machining. To verify the experimental results, the analysis of variance (ANOVA) was used to predict the EDM models for high carbon high chromium AISI D2 die steel. The work piece fatigue lives in terms of safety factors after EDM models were developed by FEM using ANSY

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Publication Date
Tue Jun 15 2021
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Comparing the Effects of Lavender Oil and Olive Oil Massage on Pain due to Muscular Cramp during Hemodialysis
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Background: Pain due to muscular cramp during hemodialysis is one of the most common problems experienced by patient undergoing hemodialysis, and is associated with poor outcomes of patients. The main aim of this study was to comparing the effects of lavender oil and olive oil massage on Pain due to muscular cramp during hemodialysis.

Methods: In this random clinical trial, 60 hemodialysis patients were enrolled randomly and allocated to two groups with 30 members in Lordegan and Brojen hospitals, Shahrekord, Iran. The intervention included flora massage on the lower leg muscles so that the first group received olive oil massage (10 drops) and the second group received lavender oil massage (10 dr

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Publication Date
Tue Jun 30 2020
Journal Name
Journal Of Economics And Administrative Sciences
Comparison of weighted estimated method and proposed method (BEMW) for estimation of semi-parametric model under incomplete data
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Generally, statistical methods are used in various fields of science, especially in the research field, in which Statistical analysis is carried out by adopting several techniques, according to the nature of the study and its objectives. One of these techniques is building statistical models, which is done through regression models. This technique is considered one of the most important statistical methods for studying the relationship between a dependent variable, also called (the response variable) and the other variables, called covariate variables. This research describes the estimation of the partial linear regression model, as well as the estimation of the “missing at random” values (MAR). Regarding the

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