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 a

Autorías: Ismael Saleem Abed, Imad Kadhim Khlaif, Salah Mahmood Salman. Localización: Revista iberoamericana de psicología del ejercicio y el deporte. Nº. 5, 2022. Artículo de Revista en Dialnet.

Ti6Al4V alloy is widely used in aerospace and medical applications. It is classified as a difficult to machine material due to its low thermal conductivity and high chemical reactivity. In this study, hybrid intelligent models have been developed to predict surface roughness when end milling Ti6Al4V alloy with a Physical Vapor Deposition PVD coated tool under dry cutting conditions. Back propagation neural network (BPNN) has been hybridized with two heuristic optimization techniques, namely: gravitational search algorithm (GSA) and genetic algorithm (GA). Taguchi method was used with an L27 orthogonal array to generate 27 experiment runs. Design expert software was used to do analysis of variances (ANOVA). The experimental data were

In this work, the nuclear electromagnetic moments for the ground and low-lying excited states for sd shell nuclei have been calculated, resulting in a revised database with 56 magnetic dipole moments and 41 electric quadrupole moments. The shell model calculations are performed for each sd isotope chain, considering the sensitivity of changing the sd two-body effective interactions USDA, USDE, CWH and HBMUSD in the calculation of the one-body transition density matrix elements. The calculations incorporate the single-particle wave functions of the Skyrme interaction to generate a one-body potential in Hartree–Fock theory to calculate the single-particle matrix elements. For most sd shell nuclei, the experimental data are well rep

A new series of chalcone derivatives featuring an oxadiazole-quinoline moiety were successfully synthesized through a multi-step reaction sequence, commencing with quinoline-2-carboxylic acid as the starting material. First, the carboxylic group was chlorinated to form an acid chloride, following reacted with hydrazine hydrate. The resulting product underwent cyclization with carbon disulfide in an alkaline solution to produce 5-(quinolin-2-yl)-1,3,4-oxadiazole-2-thiol, followed by alkylation using chloroacetone. In the final step, an aldol condensation reaction was carried out by grinding the acetone derivative with various aromatic aldehydes, yielding the desired chalcones. The synthesized compounds were characterized by Rf, FTIR,