Sentence examples for basis of atomistic simulations from inspiring English sources

Here, we provide a reasonable method to approximate these parameters on the basis of atomistic simulations and experiments.

The combined analysis of the fracture toughness enhancement of carbon nanotube (CNT -reinforced CNT -reinforcederein compositest on the basis of atomistic simulation, shereinag theory and facarriedechanics.

These may be overcome by calculating interaction parameters from the results of atomistic simulations.

We interpret these results with the aid of atomistic simulations.

I will also present results of atomistic simulations of the contact forces between TiO2 nanoparticles in aggregates under humid conditions.

The theoretical study of catalysis would substantialy benefit from the use of atomistic simulations that can provide information beyond mean-field approaches.

On the basis of atomistic (AT) simulations over nanosecond timescales, we showed that VSTx1 preferred to be positioned at the headgroup/tail interface of the membrane.

Although, the feasible investigation scale of atomistic simulation is generally less than 10 nm due to the limited computational capacities.

Initial steps of atomistic simulation workflows usually transform input data (often from external sources or databases) to internal structures.

Moreover, the high-frequency motions, which take up the major portion of atomistic simulation time, contribute very little to the large-scale intersubunit fluctuations.

Molecular dynamics simulations on the basis of atomistic resolution models offer some ideas for the organisation principle.