Density functional (DF) calculations performed at the B3LYP/6-31G //B3LYP/3-21G level have pointed out that insertion of the Sc + cation in the CO or in the OH bonds are energetically competitive with the direct
Hydrogen bondThermodynamic properties of binary mixtures of 2-methylcyclohexanol with morpholine are measured as a function of composition and temperature. The excess molar volumes were calculated by experimental data. The excess molar volumes are negative over the entire mole fractions. Density functional...
Using the density functional theory (DFT), the most stable geometric structures of isobutanol…isobutanol, isobutanol…2-methylcyclohexanol, and 2-methylcyclohexanol…2-methylcyclohexanol were analyzed. In the liquid phase, the molecular dynamics (MD) simulation technique was employed to calculate the ...
cyclohexylamine were studied using the density functional theory in gases phase. To achieve molecular level insight into the behavior in liquid phase, the molecular dynamics simulations have been carried out and used to calculation of the densities, radial distribution functions (RDFs) and mean square...
cyclohexylamine were studied using the density functional theory in gases phase. To achieve molecular level insight into the behavior in liquid phase, the molecular dynamics simulations have been carried out and used to calculation of the densities, radial distribution functions (RDFs) and mean square...