Sentence examples for atomistic model from inspiring English sources

This was explored by constructing an atomistic model for sample D (Fig. 5a,b).

Reasonable agreement was observed between simulation results of the coarse grained and the atomistic model.

In the atomistic model, PCHD chains are cross linked by a sulfur sulfur bond.

For each modified selector, an atomistic model has been obtained through extensive ab initio calculations.

We compare results of the coupled method and of the detailed atomistic model.

Although it is difficult to probe experimentally for these amorphous solids, the contribution of inter-cage pore volume with respect to internal cage volume can be estimated from this atomistic model.

In this work we study the finite size effects on bulk properties of an atomistic model of ferroelectric barium titanate.

Here, using targeted molecular dynamics simulations, we developed an atomistic model for the gating of the GluN1/GluN2A NMDA receptor.

To investigate the influence of germanium in SiGe alloys, a comprehensive atomistic model is presented.

Superposition of the atomistic model with the best-fitting GASBOR-derived66 ab initio model (χ2 = 1.01; CorMap 0.351) calculated directly from the SAXS data resulted in an NSD value of 1.85.

To account for the excess charge we have developed an atomistic model that is calibrated to density functional theory.