molecular dynamics simulation has been performed to analyze the effect of the presence of gold nanoparticle on dynamics of kob-anderson binary lennard-jones (blj) mixture upon supercooling within the framework of the mode coupling theory of the dynamic glass transition. the presence of gold nanoparticle has a direct effect on the liquid structure and causes the peaks of the radial distribution ...

within the effective-field theory with correlations (eft), a transverse random field spin-1 ising model on the simple cubic (z=6) lattice is studied. the phase diagrams, the behavior of critical points, transverse magnetization,  internal energy, magnetic specific heat are obtained numerically and discussed for different values of p the concentration of the random transverse field.

a theoretical study of the kinetic and mechanism of 3-aug-cope rearrangement in gas phase was performed usingdet methods at b3lyp levels of theory with 6-3114ig(d,p) bass set at 298.i5k. equilibrium moleculargeometries and harmonic vibrational frequencies of the reactant, transition state did product were calculated. then,rate constant and activation thermodynamics parameters were calculated an...

Ab initio calculation at HF/6-31G* level of theory for geometry optimization and MP2/6-31G*//HF/6-31G* for a single point total energy calculation are reported for the important energyminimumconformations and transition-state geometries of of cyclodeca-1,2,3-triene (1). The mostfavorable conformation of 1 is a unsymmetrical twist-chair (1-TC) structure. Degenerateinterconversion of 1-TC with it...