Sentences with phrase «using density functional theory»

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

They then calculated the various bond strengths using density functional theory computations at the National Energy Research Scientific Computing Center.

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

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.

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.

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

To unlock these properties, scientists use density functional theory to study the forces and interaction between water molecules.

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

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.

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.

«They use density - functional theory,» he says.

Scientists determined this mechanism using advanced computational methods (density functional theory and molecular dynamics simulations).

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.

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 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.

The theoreticians used molecular dynamics and dispersion - corrected density functional theory, powerful calculations and simulations that explained the results obtained in the experiments.

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 theorists described the proton movement using complex calculations, including density functional theory and molecular dynamics simulations.

His 15 - page chapter shows how these insights were obtained using dispersion - corrected density functional theory and ab initio molecular dynamics.