«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.