In the present study, we have theoretically obtained enthalpies and activation energies of several gas reactions by Intrinsic Reaction Coordinate (IRC) calculations. Being a first time, approximate transition states used in IRC calculations were from saddle points on two dimensional Potential Energy Surface (PES) scans trucking pathway reactions. all calculations, Density Functional Theory (DFT...

we have performed density functional theory (dft) calculations to investigate the properties of defect in arepresentative armchair model of silicon nanotubes (sints). to this aim, the structures of pristine and defective(5,5) sints have been optimized and the properties such as bond lengths, total energies, binding energies,.formation energies, gap energies, and dipole moments have been evaluat...

The results of the studies frequency and temperature dependences dielectric loss tangent, real imaginary parts permittivity in MnGaInSe4 single crystals an alternating electric field are presented. It was found that main type losses range 8×103 – 3×105 Hz electrical conductivity is characterized by band-hopping mechanism. activation energies current carriers determined. underwent significant di...

The effects of the ambient temperature, gas flow rate and carbon content in brick on behaviour MgO-C reaction, which is an inherent phenomenon bricks, were investigated. As a result, amount reaction increased as temperature increased, but was not significantly changed by increasing rate. apparent activation energies for following reactions determined from results this study previous reports.

The neutron activation method is well-suited to investigate neutron-capture cross sections relevant for the main s-process component. Neutrons can be produced via 7 Li(p,n) reaction with proton energies of 1912 keV at e.g. Van de Graaff accelerators, which results in a quasi-Maxwellian spectrum neutrons corresponding temperature k B T = 25 keV. However, weak takes place massive stars temperatur...