Sentence examples for minimum energy paths from inspiring English sources

A constrained string method was employed to compute the probable minimum energy paths and the microstructures along each path.

Two of them are minimum energy paths that lead through different transitions states from one cis/trans stereoisomer to the other.

The minimum energy paths for the diffusion of the lithium ions are identified, and the activation energy are evaluated using the nudged elastic band method.

In future, the GOTS algorithm will also be used for a proper prediction of reaction pathways by global optimized minimum energy paths and molecular modelling or docking of potential drug molecules to enzymes.

The calculated results of the potential energy surface showed that the minimum energy paths, which defined as a series of low energy regimes of the potential energy surface, were in charge of the low friction.

Using multiscale calculations by ab initio method and the ReaxFF potential, geometry optimizations, molecular dynamics simulations, Metropolis Monte Carlo simulations and minimum energy paths calculations were performed to investigate the adsorption energy and the rates of desorption and migration of Pt nanoparticles on graphdiyne and graphene.

The minimum energy path involves juxta-position of both.

Therefore, one could expect that the trajectories of the C60 molecule must be confined in this minimum energy path.

Among other things, this method allows an efficient computation of the minimum energy path (MEP) during the nucleation process.

Hence a steepest descent optimization technique is employed to realize the minimum energy path and the transition states of the transformations over the energy landscape.

Moreover, the initial decomposition mechanisms of EC on the surfaces is investigated by examining the minimum energy path between two minima using the climbing image nudged elastic band reaction-pathway sampling scheme.