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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 Nov 01 2017
Journal Name
Materials Chemistry And Physics
DFT + U and ab initio atomistic thermodynamics approache for mixed transitional metallic oxides: A case study of CoCu 2 O 3 surface terminations
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This study develops a systematic density functional theory alongside on-site Coulomb interaction correction (DFT + U) and ab initio atomistic thermodynamics approachs for ternary (or mixed transitional metal oxides), expressed in three reservoirs. As a case study, among notable multiple metal oxides, synthesized CoCu2O3 exhibits favourable properties towards applications in solar, thermal and catalytic processes. This progressive contribution applies DFT + U and atomistic thermodynamic approaches to examine the structure and relative stability of CoCu2O3 surfaces. Twenty-five surfaces along the [001], [010], [100], [011], [101], [110] and [111] low-Miller-indices, with varying surface-termination configurations were selected in this study.

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Publication Date
Thu Mar 19 2015
Journal Name
Al-academy
The Significance of the Folk Symbols and Their Influence on The National Identity (Chosen samples from the Contemporary Iraqi Pottery): زينب كاظم صالح
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The contemporary art culture is considered a resultant of preceding human civilizations from the early days. At the same time, it got closer to the local privacy, because the contemporary Iraqi potter worked hard to create new art, refusing to base his art on the early works, creating art pieces that contains properties to inherited art and their form significance, in order to create a new identity of his own, bringing an empowerment to his deepened civilization, with the goal to create national identity ideas from one hand, and entity and locality from another. Europeans also followed the direction of our civilization, such as (Picasso, Henry Moore, Barbra Hurth, Brankouzi, Hans Arp,..etc). From this point of view comes the importance o

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Publication Date
Tue Jan 01 2019
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees19gr
The influence of partial substation of antimony & lanthanum oxides on electrical and structural properties for the superconductor compound Bi2-xSbxBa2Ca2-yLayCu3O10+δ
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Publication Date
Tue Dec 01 2009
Journal Name
Journal Of Economics And Administrative Sciences
Building a strategic perspective on the system of governance and measuring the level of its performance Survey study at the University of Basra
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The Local and Global Corporations are suffering of managerial and financial corruption phenomena, which leads them to loss and bankruptcy. So, it is necessary to search for tools which help prevent phenomena like this, and one of these tools is (corporate governance) which represent controlling tool that contribute in reducing corruption. this study aims at modifying (corporate governance system)in order to make it suitable with Iraqi government Corporations. the study depend upon main hypothesis which is (the performance level of the strategic perspective of governance system is depending upon work according to the perspective dimensions itself.  From the main conclusions:-It is possible to building a strategic perspective

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Publication Date
Sat Dec 31 2022
Journal Name
Al-kindy College Medical Journal
A Role of Therapy that Targets Immune Checkpoint Proteins for the Treatment of Melanoma Brain Metastasis, Liver, Breast, Pancreatic Cancer and Pancreatic Adenocarcinoma
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Checkpoint inhibitors are a type of immune therapy used to treat different types of cancers. These drugs block different checkpoint proteins, for example, CTLA-4, PD-1, and PD-L1 inhibitors.

They block proteins that stop the immune system from attacking the cancer cells.  Checkpoints are also described as a type of monoclonal antibody that antagonizes binding between B7 to CTLA-4 and PD-L1 to PD-1.

 Immune checkpoint inhibitors are used to treat BARCA mutated triple-negative breast cancer (TNBCS) in patients who do not respond to chemotherapy, and also in the treatment of highly mutated and solid tumors such as brain tumors, liver, and pancreatic cancers.

Immune checkpoint inhibitors exhibit an effect on solid tumo

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Publication Date
Sun Mar 13 2011
Journal Name
Baghdad Science Journal
Effect of cultar, potassium and salinity of irrigation water on some characteristics of vegetative growth of two cultivars of apricot (Prunus armeniaca L.)
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This experiment was conducted in the orchard of the Department of Horticulture,college of Agriculture,Baghdad University during the growing season of 2007 To study the effects of spray with three concentration of cultar(0,500,1000 mg.L-1) ,tow concentration of K2SO4(0,5g.L-1), and salinity of irrigation water with three concentration (1,2,3dS.m-1) on some characteristics of vegetative growth of two cultivars of apricot trees (Labib1 and Zienni).The age of trees was four years .The tree grafted on original of seed apricot . Afactorial trail was carry out according to randomized complete block design with arrangement of split-split with three replications. Salinity of irrigation water took main plot, potassium took sub plot and cultar took s

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Publication Date
Fri Jan 01 2021
Journal Name
Desalination And Water Treatment
Elucidation of the removal of trivalent and divalent heavy metal ions from aqueous solutions using hybrid-porous composite ion-exchangers by nonlinear regression
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Publication Date
Fri Dec 01 2023
Journal Name
Iop Conference Series: Earth And Environmental Science
Estimation of secondary compounds content of some citrus leaves and their relationship by dietary preference for yellow scale insect Aonidiella. Orientalis (Hemiptera: Diaspididae)
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Abstract<p>The yellow scale insect <italic>Aonidiella orientalis</italic> is an important pest of citrus trees as it absorbs sap from leaves and fruits, causing leaves to turn yellow and deform fruits and drop them. The results of study showed nutritional preference of the insect over some of studied citrus species, as sour orange was the most preferred, followed by lemon and grapefruit, mandarin and oranges were least preferred, with a rate of 22.3, 13.3, 11.7, 10.8, 3.9, and insect / 2 inch<sup>2</sup>, respectively. while results showed a difference in the content of citrus leaves from the secondary compounds, with highest concentration of phenols and total flavonoids in o</p> ... Show More
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Publication Date
Tue Oct 01 2024
Journal Name
Indonesian Journal Of Chemistry
Microwave-Assisted, Preparation, Characterization, and Biological Activities of Schiff Bases Derived from 4-Aminoantipyrine with Acetonyl Acetone for Some New Rare-Earth Metals
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Five new lanthanide complexes based on azomethine (Schiff bases) ligands have been synthesized, including La, Nd, Er, Gd, and Dy. Complexes were synthesized using the azomethine Schiff bases resulting from condensation reactions between 4-aminoantipyrine and acetonylacetone. The structural characteristics of azomethine obtained are characterized quantitatively and qualitatively through various techniques, including elemental analyses, magnetic susceptibility measurement, molar conductivity, infrared, ultraviolet absorption, GC-mass, and 1H- and 13C-NMR spectroscopy studies. The structural characteristics of Ln+3 complexes indicate that the complexes possess a composition of a specific type. Based on the elemental analyses, magnetic

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Publication Date
Sat Dec 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
Comparison Between Ordinary Methods (LS,IV) and Robust Methods (2SWLS,LTS,RA) to estimate the Parameters of ARX(1,1,1) Model for Electric Loads
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Abstract:

The models of time series often suffer from the problem of the existence of outliers ​​that accompany the data collection process for many reasons, their existence may have a significant impact on the estimation of the parameters of the studied model. Access to highly efficient estimators  is one of the most important stages of statistical analysis, And it is therefore important to choose the appropriate methods to obtain good  estimators. The aim of this research is to compare the ordinary estimators and the robust estimators of the estimation of the parameters of

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