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

In this study, an unknown force function dependent on the space in the wave equation is investigated. Numerically wave equation splitting in two parts, part one using the finite-difference method (FDM). Part two using separating variables method. This is the continuation and changing technique for solving inverse problem part in (1,2). Instead, the boundary element method (BEM) in (1,2), the finite-difference method (FDM) has applied. Boundary data are in the role of overdetermination data. The second part of the problem is inverse and ill-posed, since small errors in the extra boundary data cause errors in the force solution. Zeroth order of Tikhonov regularization, and several parameters of regularization are employed to decrease error

Near-ideal p-CdS/n-Si heterojunction band edge lineup has been investigated for the first time with aid of I-V and C-V measurements. The heterojunction was manufactured by deposition of CdS films prepared by chemical spray pyrolysis technique (CSP) on monocrystalline n-type silicon. The experimental data of the conduction band offset Ec and valence band offset Ec were compared with theoretical values. The band offset Ec=530meV and Ev=770meV obtained at 300K. The energy band diagram of p-CdS/n-Si HJ was constructed. C-V measurements depict that the junction was an abrupt type and the built-in voltage was determined from C-2-V plot

The detection of fungi contaminating maize grain and the effect of four plant extracts Azadirachta indica, Eucalyptus globulus Glycyrrhiza glabra and Zingiber officinale on the growth of A. flavus and its ability to produce AflatoxinB1. The results showed that the incidence of Aspergillus spp., was 52.75% of the isolated fungi, of which 29.50% was due to Aspergillus flavus, followed by Penicillium spp., with an incidence of 21.06%, and then Fusarium spp., with a rate of 18.13%. The percentage of toxin-producing A. flavus isolates reached 70.8% out of 24 isolates. The results showed the effect of alcoholic plant extracts at a concentration of 10 mg/ml on the fungal growth activity of A. flavus, the alcoholic extract of neem leaves was superi