Sentences with phrase «by density functional theory»

Not exact matches

The catalytic action of individual Ni atoms at the edges of a growing graphene flake was directly captured by scanning tunneling microscopy imaging at the millisecond time scale, while force field molecular dynamics and density functional theory calculations rationalize the experimental observations.

The research team verified that the electronic structure of the nickelate resembles that of cuprate materials by taking X-ray absorption spectroscopy measurements at the Advanced Photon Source, a DOE Office of Science User Facility, and by performing density functional theory calculations.

«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.»

After depositing the germanium atoms onto a gold substrate, the researchers were able to confirm that the material was in fact germanene by taking spectroscopy measurements and density functional theory (DFT) calculations, which investigated the electronic structure of the material.

The researchers achieved a full assignment of all signals to specific thiol ligands by using a combination of correlated nuclear magnetic resonance (NMR) experiments, density functional theory computations and molecular dynamics simulations.

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 researchers conducted density functional theory calculations for different atomic configurations of the interface, finding that the SrO layer was less stable than TiO2 and that it could be lost by forming oxygen vacancies.

We model this phase transition using density functional theory by minimizing the Helmholtz free energy using the elastic and quasi-harmonic approximations and Gruneisen theory.

Phonon properties have been studied by Green's functions phonon transport method through Density Functional based Tight Binding theory, implemented into DFTB package.