Accurate description of thermodynamic, structural, and electronic properties for bulk and surfaces of ceria (CeO₂) necessitates the inclusion of the Hubbard parameter (U) in the density functional theory (DFT) calculations to precisely account for the strongly correlated 4f electrons. Such treatment is a daunting task when attempting to draw a potential energy surface for CeO₂-catalyzed reaction. This is due to the inconsistent change in thermo-kinetics parameters of the reaction in reference to the variation in the U values. As an illustrative example, we investigate herein the discrepancy in activation and reaction energies for steps underlying the partial and full hydrogenation of acetyl

The research aims to clarify the response of the GDP to the M1 shock. It includes access to the results using standard methods, where the standard model was built according to quarterly data using the program STATA 17. According to the joint integration model ARDL, the research found a long-term equilibrium positive for the relationship between GDP and the money supply in Iraq, as the change in the money supply by a certain percentage will lead to a change in GDP by about 71% of that percentage. In the event of a shock in the Iraqi economy, the impact of the M1 will differ from what it was before the shock, as the shock will increase its effectiveness towards GDP by about 10% more than before the shock. At the same time, the relationship

Aromaticity, antiaromaticity and chemical bonding in the ground (S0), first singlet excited (S1) and lowest triplet (T1) electronic states of disulfur dinitride, S2N2, were investigated by analysing the isotropic magnetic shielding, σiso(r), in the space surrounding the molecule for each electronic state. The σiso(r) values were calculated by state-optimized CASSCF/cc-pVTZ wave functions with 22 electrons in 16 orbitals constructed from gauge-including atomic orbitals (GIAOs). The S1 and T1 electronic states were confirmed as 11Au and 13B3u, respectively, through linear response CC3/aug-cc-pVTZ calculations of the vertical excitation energies for eight singlet (S1–S8) and eight triplet (T1–T8) electronic states. The aromaticities of S

The uniform flow distrbiution in the multi-outlets pipe highly depends on the several parameters act togather. Therefor, there is no general method to achieve this goal. The  goal of this study is to investigate the proposed approach that can provide significant relief of the maldistribution. The method is based on re-circulating portion of flow from the end of the header to reduce pressure at this region . The physical model consists of main manifold with uniform longitudinal section having diameter of 152.4 mm (6 in), five laterals with diameter of 76.2 mm (3 in), and spacing of 300 mm. At first, The experiment is carried out with conventional manifold, which is a closed-end. Then, small amount of water is allowed

Metal-organic frameworks (MOFs) have emerged as revolutionary materials for developing advanced biosensors, especially for detecting reactive oxygen species (ROS) and hydrogen peroxide (H₂O₂) in biomedical applications. This comprehensive review explores the current state-of-the-art in MOF-based biosensors, covering fundamental principles, design strategies, performance features, and clinical uses. MOFs offer unique benefits, including exceptional porosity (up to 10,400 m²/g), tunable structures, biocompatibility, and natural enzyme-mimicking properties, making them ideal platforms for sensitive and selective detection of ROS and H₂O₂. Recent advances have shown significant improvements in detection capabilities, with limit

In this research we been estimated the survival function for data suffer from the disturbances and confusion of Iraq Household Socio-Economic Survey: IHSES II 2012 , to data from a five-year age groups follow the distribution of the Generalized Gamma: GG. It had been used two methods for the purposes of estimating and fitting which is the way the Principle of Maximizing Entropy: POME, and method of booting to nonparametric smoothing function for Kernel, to overcome the mathematical problems plaguing integrals contained in this distribution in particular of the integration of the incomplete gamma function, along with the use of traditional way in which is the Maximum Likelihood: ML. Where the comparison on the basis of the method of the Cen