Off-nucleus isotropic magnetic shielding (σiso(r)) and multi-points nucleus independent chemical shift (NICS(0-2 Å)) index were utilized to find the impacts of the isomerization of gas-phase furfuraldehyde (FD) on bonding and aromaticity of FD. Multidimensional (1D to 3D) grids of ghost atoms (bqs) were used as local magnetic probes to evaluate σiso(r) through gauge-including atomic orbitals (GIAO) at density functional theory (DFT) and B3LYP functional/6-311+G(d,p) basis set level of theory. 1D σiso(r) responses along each bond of FD were examined. Also, a σiso(r) 2D-scan was performed to obtain σiso(r) behavior at vertical heights of 0–1 Å above the FD plane in its cis, transition state (TS) and trans forms. New techniques fo

This paper deals with the Magnetohydrodynyamic (Mill)) flow for a viscoclastic fluid of the generalized Oldroyd-B model. The fractional calculus approach is used to establish the constitutive relationship of the non-Newtonian fluid model. Exact analytic solutions for the velocity and shear stress fields in terms of the Fox H-function are obtained by using discrete Laplace transform. The effect of different parameter that controlled the motion and shear stress equations are studied through plotting using the MATHEMATICA-8 software.

This article suggests and explores a three-species food chain model that includes fear effects, refuges depending on predators, and cannibalism at the second level. The Holling type II functional response determines food consumption between stages of the food chain. This study examined the long-term behavior and impacts of the suggested model's essential elements. The model's solution properties were studied. The existence and stability of every probable equilibrium point were examined. The persistence needs of the system have been determined. It was discovered what conditions could lead to local bifurcation at equilibrium points. Appropriate Lyapunov functions are utilized to investigate the overall dynamics of the system. To support the a

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

We investigate mathematical models of the Hepatitis B and C viruses in the study, considering vaccination effects into account. By utilising fractional and ordinary differential equations, we prove the existence of equilibrium and the well-posedness of the solution. We prove worldwide stability with respect to the fundamental reproduction number. Our numerical techniques highlight the biological relevance and highlight the effect of fractional derivatives on temporal behaviour. We illustrate the relationships among susceptible, immunised, and infected populations in our epidemiological model. Using comprehensive numerical simulations, we analyse the effects of fractional derivatives and highlight solution behaviours. Subsequent investigatio

          Using sodium4-((4,5-diphenyl-imidazol-2-yl)diazenyl)-3-hydroxynaphthalene-1-sulfonate (SDPIHN) as a chromogenic reagent in presence of non-ionic surfactant (Triton x-100) to estimate the chromium(III)  ion if the wavelength of this reagent 463 nm to form a dark greenish-brown complex in wavelength 586 nm at pH=10,the complex was stable for longer than 24 hours. Beer's low, molar absorptivity 0.244×10⁴L.mol^-1.cm^-1, and Sandal's sensitivity 0.021 µg/cm² are all observed in the concentration range 1-11 µg/mL. The limits of detection (LOD) and limit of quantification (LOQ), respectively, were 0.117 µg/mL and 0.385µg/mL. (mole ratio technique, job's method) were employed to

Some metal ions (Mn+2, Co+2, Ni+2, Cu+2,Zn+2 and Cd+2) complexes of quodridentats Schiff base derived from (2-hydroxy benzaldehyde and 4,4'-methylenedianiline as primary ligand and 3-picoline (3-pic) secondary ligand have been synthesized and characterized on the basis of their 1H ,13C-NMR, FT-IR, UV-Vis spectroscopy, conductivity measurements, elemental analysis, and magnetic moments, metal to ligands ratio in all complexes has been found to be (1:1:2) (M:Schiff base:3-pic), Schiff base behaves as neutral tetra dentate ligand with (N2,O2) system from the results obtained, the following general formula has suggested for the prepared complexes [M+2(2-mbd)(3-pic)2] and octahedral stereochemistry, Where M+2 = (Mn , Co , Ni , Cu , Zn and Cd), 2