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 anti

This contribution aims to investigate volume-dependent thermal and mechanical properties of the two most studied phases of molybdenum nitride (c-MoN and h-MoN) by means of the quasi-harmonic approximation approach (QHA) via first-principles calculations up to their melting point and a pressure of 12 GPa. Lattice constants, band gaps, and bulk modulus at 0 K match corresponding experimental measurements well. Calculated Bader’s charges indicate that Mo–N bonds exhibit a more ionic nature in the cubic MoN phase. Based on estimated Gibbs free energies, the cubic phase presents thermodynamic stability higher than that detected for hexagonl, with no phase transition observed in the selected T–P conditions as detected experimentall

            Rheumatoid arthritis (RA) is a systematic autoimmune disorder with chronic inflammation changes of unknown etiology. Various synovial inflammatory and proliferative alterations may contribute to the cartilaginous tissues and invasive bony tissues, leading to destructive joints and malformed bones. This disease is mostly due to infective microorganisms or genetic susceptibility causing immune system disturbances through triggering both T-cells and B-cells. Furthermore, different immune cells may secret cytokines, which are responsible for some RA pathogenesis activity. From ninety individuals, serum sample was collected; thirty of them were normal and sixty cases were patients with RA attended a privet medical clin

Mercury is a heavy metal that is extremely toxic. There are three types of it: inorganic, organic, and elemental. Mercury in all its forms has been shown to have harmful effects on living things. It can multiply its concentration from lower to higher trophic levels and accumulate in the body's various tissues. Aquatic organisms bodies have been exposed to mercury mostly through various human activities. The largest source of mercury pollution in the air is thermal power plants that mostly use coal as fuel. It is carried to a body of water after being deposited on the ground surface from the air. The way it enters the food chain is through aquatic plants and animals. Mercury accumulations in the kidney, liver, gills, or gonadal tissues of sp

This study deals with a prominent critical term - poetics - in critical studies as an area related to uncovering the laws of creative and aesthetic discourses (Preaching)، and the various functions that accompany it in literary texts. So، the study employs the pioneers' works of this theory specially the eastern theorists in making a parallel comparing study of the text book of " the Magic and Poetry” by Al-Lisan Al-Din bin Al-Khatib (776 AH). It displays the utility of the concept of poetics in the referred book pointing to the illumination of various functions that، in turn، reflected the

Background: Chronic obstructive pulmonary disease (COPD) is a progressive airflow limitation that is preventable but not curable. It is associated with persistent symptoms that cause a considerable burden on individual productivity at work, and daily activities, and reduced quality of life, also burdening the healthcare system and society. Objectives: The study aims to measure the burden of COPD on patients in terms of daily activities and work productivity. It also seeks to investigate some inflammatory biomarkers' levels and their correlation with selected outcomes. Patients and Methods: A cross-sectional study on 120 stable COPD patients who were diagnosed and treated according to the GOLD guidelines at Kirkuk General Hospital's