Sentences with phrase «as density functional theory»

Under the direction of Dr. David C. Van Aken, Curators» Teaching Professor of metallurgical engineering, the Missouri S&T team has used an atomic modeling method known as density functional theory to identify alloying elements to create the dual TRIP character of these new steels.

Not exact matches

Parallel to that, they used a simple lattice gas model coupled with equations describing the intermolecular interactions, otherwise referred to as classical density functional theory.

Their expertise in the computational techniques — such as microkinetic modeling and density functional theory — enabled the researchers to describe the experimentally observed decomposition reaction with unprecedented accuracy and detail.

Molecular dynamics and density functional theory will be employed to catalog the binding energy of adsorption of a host of organic compounds as identified by Project 1.1, onto mineral grains.

The simulations were density - functional theory - based molecular dynamics simulations run on a powerful computing system known as NWIce at EMSL.

Using an ecological theory that relates the rate at which an organism consumes resources to the density of that resource — known as the «functional response curve» — the researchers showed that damaging invaders have consistently higher curves than natives.