A further generalization to quaternary oxide systems of the modeling equation optical band gap values, based on semiempirical correlation between differences in electronegativity oxygen and average cationic electronegativity, proposed some years ago, has been carried out by expanding approach recently employed for ternary mixed oxides. The choice polymorphs their influence fitting procedure an ...

Influence of Aluminum, Gallium, Indium- Doping on the Boron-Nitride Nanotubes (BNNTs) investigated with density functional theory (DFT) and Hartreefock (HF) methods. For this purpose, the chemical shift of difference atomic nucleus was studied using the gauge included atomic orbital (GIAO) approch. In the following, structural parameter values, electrostatic potential, thermodynamic parameters,...

The scientific work of Charles-Augustin de Coulomb has transcended as a significant contribution to explain phenomena in nature and generate crucial technological development recent daily activities. We used Coulomb’s law calculate the changes generated electrostatic interactions residue 614 SARS-CoV-2 Spike protein when D614G mutation occurs. made physical analysis transformation biological im...

The challenge motivating this paper is to induce, by chemical substitution, a silylyne, SiR, or a congeneric carbyne, CR, to adopt the high-spin quartet rather than the low-spin doublet as its ground state. The difficulty is seen in the preference for the doublet of the parent SiH (doublet-quartet energy difference ∼39 kcal/mol, favoring the doublet) or CH (∼17 kcal/mol). Strategies for having ...

The PM3 semiempirical quantum-mechanical method was found to systematically describe intermolecular hydrogen bonding in small polar molecules. PM3 shows charge transfer from the donor to acceptor molecules on the order of 0.02-0.06 units of charge when strong hydrogen bonds are formed. The PM3 method is predictive; calculated hydrogen bond energies with an absolute magnitude greater than 2 kcal...