Transition pathways on the energy landscape of atactic polystyrene (aPS) glassy specimens are probed below its glass-transition temperature. Each these transitions is considered an elementary structural relaxation event, whose corresponding rate constant calculated by applying multidimensional transition-state theory. Initially, a wide spectrum first-order saddle points surrounding local minima...

this paper is a density functional theory (dft) calculation of intramolecular proton transfer (ipt) in 6-hydroxypicolinic acid (6hpa, 6-hydroxypyridine-2-carboxylic acid) tautomeric forms. the transition state for the enol-to-keto transition is reported in the gas phase and in four different solvents. the planar and non-planar dimer forms of 6hpa keto and enol, respectively, were also studied i...

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 ...

While being one of the most popular reaction rate theories, the applicability of transition state theory to the study of enzymatic reactions has been often challenged. The complex dynamic nature of the protein environment raised the question about the validity of the nonrecrossing hypothesis, a cornerstone in this theory. We present a computational strategy to quantify the error associated to t...