Sentence examples for based on transition state from inspiring English sources

The resultant activation energy was used to evaluate the thermal stability of the metastable grain boundary structures, with predictions of transition time based on transition state theory.

Here, we present detailed computational studies using Density Functional Theory (DFT) methods on the relatively stability of these competing transition states and present an analysis based on transition state theory that allows prediction of chemoselectivity in aryliodonium III) fluorination reactions.

We propose a molecular dynamics meta-simulator (MDMS) based on transition state theory to simulate a replica exchange simulation, eliminating the need to run explicit dynamics between exchange attempts.

Therefore, activation barriers based on transition state calculations showed that Ag O–, Cu O– and Au O-ZSM-5 clusters (4, 5, Au O-ZSM-5/mol, respectively) Au O-ZSM-5clustersan all the other clusters for C–H bond activation of methane.

The measured reaction rate constants follow a pressure dependence trend close to the theoretical results by Zhang et al. (2011) [10] based on transition state theory master equation analysis, and reducing their theoretical results by ∼40% leads to a close match with the current data.

The comparison is made based on transition state theory, and the quality of the agreement indicates that transition state theory describes these enzyme-catalysed reactions well.

Diffusivity data suggest that the grafting topology is one cause of slower motions of the cores for short-chain oligomer-grafted nanoparticles; an estimation based on transition-state theory shows the coarse-grained core-core potential also has a slowing-down effect on the nanoparticle organic hybrid materials motions; both effects diminish as grafted chains become longer.

An individual's infection course (Figure 2) was represented as a sequence of transitions between seven mutually exclusive health states, based on transition probabilities according to published evidence and observations calculated from the recorded WYD influenza outbreak (Table 1).

As a result, we only focus on energy savings schemes based on transitions between small cell on state and sleep state, and do not consider the off state in the rest of this paper.

The acquired dynamic force spectra were fit with a simple model based on the transition state theory with the assumption that the fusion activation potential is linear.

Based on the transition state theory a quantitative description of trans -to cis-dihydrocarvone ratio variations in different solvents was made.