Sentences with phrase «theory calculations»

Molecular dynamics and density functional theory calculations provide mechanistic insights into the reaction steps.

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.

Density functional theory calculations suggest the formation of highly active surface layers during strontium leaching with IrO3 or anatase IrO2 motifs.

Bokdam has performed detailed electron structure theory calculations of graphene on boron nitride.

Valentino Cooper of ORNL's Materials Science and Technology Division performed theory calculations.

Richard Feynman devised a parallel scheme, and in particular a powerful calculational system using diagrams that was destined to bring field theory calculations to the masses.

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.

They performed density functional theory calculations on the supercomputing system at the National Energy Research Scientific Computing Center.

Density functional theory calculations predict the ordered phase to have an orthorhombic lattice and a direct band gap of 2.0 eV.

Researchers observed and investigated segregation - induced superstructures at randomly - selected general grain boundaries of a Ni - Bi polycrystalline alloy via aberration - corrected scanning transmission electron microscopy (AC STEM), in conjunction with first - principles density functional theory calculations.

This effect, combined with other measurements and theory calculations, constrained the possible ways that electrons could pair up.

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.

Modulation of the stereoelectronic properties of the auxiliary bidentate ligands to be more electron - donating was suggested by density functional theory calculations to lower the C — H insertion barrier favoring the desired reaction.

«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.»

The German institutes, Dresden University of Technology and Liebniz Institute for Solid State and Materials Research, completed advanced computational studies and density functional theory calculations to elucidate the behavior of the electrons.

From Linear Scaling Density Functional Theory Calculation to Atomic Force Field Fitting Lin - Wang Wang

Using density functional theory calculations, the team examined how the support controlled the size of the catalyst and how other factors affected the reaction.

The experiments and subsequent calculations, including density functional theory calculations, showed that tungsten trioxide significantly lowers the amount of energy needed to convert propanol to water and propene.

Dr. Martin Head - Gordon is an electronic structure theorist who is known for development of linear scaling methods for performing density functional theory calculations, for new methods for calculating electronic excited states, and for advances in electron correlation methods, including the development of widely used density functionals and many - electron wavefunction theory.

The team conducted theoretical studies, including relativistic density functional theory calculations, and experimental studies on the complex.

The trapping and release of Ar is studied combining surface science methods and density functional theory calculations.