Sentences with phrase «of density functional theory»

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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.

Using density functional theory (DFT) and computational resources at the CNM, they calculated and compared the energies of different layer sequences, using the data collected from the MBE system.

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.

Materials scientists use density functional theory to investigate the electronic properties of condensed matter systems.

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.

This provides an important validation of state - of - the - art quantum simulations using density - functional - theory - based molecular dynamics (DFT - MD).»

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.

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.

A large and unexpected reorganization of electronic charge density was discovered, exposing significant weaknesses in current Density Functional Theory (DFT) approximdensity was discovered, exposing significant weaknesses in current Density Functional Theory (DFT) approximDensity Functional Theory (DFT) approximations.

An integrated suite of Open - Source computer codes for electronic - structure calculations and materials modeling at the nanoscale, based on density - functional theory, plane waves, and pseudopotentials.

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

To simulate a supercell of about 1,300 atoms from strongly magnetic regions of the 23,000 - atom nanoparticle, they used the Linear Scaling Multiple Scattering (LSMS) code, a first - principles density functional theory code developed at ORNL.

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

Using quantum mechanical density functional theory, the team considered the possible configurations of the oxygen vacancies.

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.

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.

To unlock these properties, scientists use density functional theory (DFT), a framework of electronic structure, to study the forces and interaction between water molecules.

He earned B.S., M.S., and Ph.D. degrees in Materials Science from the University of Tsukuba, Japan, then worked at the Institute for Solid State Physics, University of Tokyo, Japan, and the University of Illinois at Urbana - Champaign, where he has developed computer software based on density functional theory that is highly optimized for massive parallel supercomputers.

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

«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.»

Density functional theory employs the same QM theory in calculations of x-ray absorption spectra (XAS).

Prediction of radiative forcing values for hydrofluoroethers using density functional theory methods

Density Functional Theory Studies of Structural Properties and Natural Bond Orbital for a New Silver Halo Compound