Sentence examples for minimum energy pathways from inspiring English sources

The minimum energy pathways connecting the transition states and minima are identified and used to construct disconnectivity diagrams.

The minimum energy pathways and the saddle point configurations during solute migration are calculated with the climbing image nudged elastic band method.

Minimum energy pathways for impurity diffusion and associated saddle point structures were computed with the climbing image nudged elastic band method.

The minimum energy pathways connecting the transition states and local minima are identified and discussed in the context of existing experimental observations reported in the literature.

The minimum energy pathways for surface diffusion of atomic H between selected pairs of local minima indicate the existence of small classical barriers with values of about 1.9 kcal/mol.

An efficient iterative optimization procedure was used to obtain the optimized structures and minimum energy pathways along the reaction coordinates [40].

The minimum energy pathway is constructed and we confirm that OH removal from the surface determines the overpotential.

The three stationary states and two transition states in the reaction pathway are confirmed by minimum energy pathway search and frequency analysis.

This modified potential function is then used in the geometry minimization procedure to obtain the minimum energy pathway between the reactant and product structures.

The minimum energy pathway profile shows that the phosphodiester bond cleavage step of the reaction is kinetically controlled and not thermodynamically because of a lack of any energy barrier above the accuracy of the energy profile calculation.

In order to investigate the basic steps of the reaction process, one first explores the potential energy surface by minimum energy pathway from reactants to products by a minimization procedure.