Eight electronic properties; HUMO, LUMO, HOMO-LUMO energy gap, dipole moment point-charge, dipole moment hybrid, molecular weight, heat of formation and zero-point energy of 60 normal and branched alkanes were examined using topology molecular indices. All the electronic properties were calculated using semi-empirical self-consistent molecular orbital theory. The relationship of electronic calculation properties with seven models of topology indices based on degree and/or distance were obtained in terms of their correlation, regression and principal component analysis. Most of the properties were well-modelled (r² > 0.82) by topology molecular indices except the dipole moment point-charge and hybrid. The PCA resulted

    A theoretical calculation of the binding and excitation energies have been used at low – lying energies based on shell model and quantum theory. In this model, we evaluated the energies under assume Ni 28 56 30 as inert core with two nucleon extra, nucleons in the  2P3/2 ,  1f 5/2  and 2P1/2  configuration. Modified Surface Delta Interaction (MSDI) and Reid's Potential (RP) theory for two body matrix elements are evaluated by using a Matlab program to calculate the energies of experimental and Reid single particle energies. Our results of the theoretical calculation have been compared with the experimental results, which show no good agreement with the experiment but have a good agreement wit

This contribution investigates structural, electronic, and optical properties of cubic barium titanate (BaTiO3) perovskites using first-principles calculations of density functional theory (DFT). Generalized gradient approximations (GGA) alongside with PW91 functional have been implemented for the exchange–correlation potential. The obtained results display that BaTiO3 exhibits a band gap of 3.21 eV which agrees well with the previously experimental and theoretical literature. Interestingly, our results explore that when replacing Pd atom with Ba and Ti atoms at 0.125 content a clear decrease in the electronic band gap of 1.052 and 1.090 eV located within the visible range of electromagnetic wavelengths (EMW). Optical parameters such as a

This study develops a systematic density functional theory alongside on-site Coulomb interaction correction (DFT + U) and ab initio atomistic thermodynamics approachs for ternary (or mixed transitional metal oxides), expressed in three reservoirs. As a case study, among notable multiple metal oxides, synthesized CoCu2O3 exhibits favourable properties towards applications in solar, thermal and catalytic processes. This progressive contribution applies DFT + U and atomistic thermodynamic approaches to examine the structure and relative stability of CoCu2O3 surfaces. Twenty-five surfaces along the [001], [010], [100], [011], [101], [110] and [111] low-Miller-indices, with varying surface-termination configurations were selected in this study.

Explain in this study, thickness has an inverse relationship with electrical resistivity and a linear relationship with Grain boundary scattering. According to the (Fuchs-Sondheier, Mayadas-Shatzkces) model, grain boundary scattering leads To an Increase in electrical Resistivity. The surface scattering Coefficient  of Ag, which Fuchs-Sondheier and Mayadas-Shatzkces measured at , Ag's grain boundary reflection coefficient , which Mayadas-Shatzkces measured at , If the concentration of material has an effect on metal's electrical properties, According to this silver is a good electrical conductor and is used frequently in electrical and electronic circuits.

In this work, a chemical optical fiber sensor based on Surface Plasmon Resonance (SPR) was designed and implemented using plastic optical fiber. The sensor is used for estimating refractive indices and concentrations of various chemical materials (methanol, distilled water, ethanol, kerosene) as well as for evaluating the performance parameters such as sensitivity, signal to noise ratio, resolution and the figure of merit of the fabricated sensor. It was found that the value of the sensitivity of the optical fiber-based SPR sensor, with 40 nm thick and 10 mm long Au metal film of exposed sensing region, was 3μm/RIU, while the SNR was 0.24, the figure of merit was 20, and the resolution was 0.00066. The sort of optical fiber utilized i