Sentences with phrase «with density functional»

«On the phase diagram of water with density functional theory potentials: The melting temperature of ice Ih with the Perdew - Burke - Ernzerhof and Becke - Lee - Yang - Parr functionals.»

«By modelling experimental synchrotron data and comparing it with density functional theory calculations, we revealed surprising information about the nature of the electron sharing between layers in these materials.»

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.

In computer simulations, these measurements are typically captured with a quantum mechanical method called Time Dependent Density Functional Theory (TDDFT).

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.

In this case, shifts in song could either evolve and become fixed or simply be adjusted accordingly by individuals, with functional significance such that signal transmission is optimized in a new environment (e.g. differences in plant density in different forests).

Functional genomic elements, for example, are expected to be found at higher density in genome regions with a high recombination rate where fewer slightly deleterious mutations accumulate than in areas of low recombination [13].

This smartphone comes with a 5 - inch IPS HD capacitive multi-touch display, pixel density of 320ppi, and 1280 x 720 resolution for a high - end fully functional Android phone.

The functional response for cat trapping (the offtake with constant effort per unit time) overlaid against the curve of cat productivity suggested a stable equilibrium point at low cat densities (0.07 — 0.13 cats km — 2).