Sentences with phrase «density functional theory»

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

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

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

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.

In computer simulations, these measurements are typically captured with a quantum mechanical method called Time Dependent Density Functional Theory (TDDFT).

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

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

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.

We explore electronic structures and thermoelectric transport properties for a set of doped - Cu3SbSe4 compounds at Sb site by means of Density Functional Theory (DFT) combined with Boltzmann transport theory.

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.

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.

«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.»

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

Initially focusing on Cr, V, and Mn - based ternary TMOs in the database, we design a broadly - applicable multiple - layer screening workflow automating density functional theory (DFT) and hybrid functional calculations of bulk and surface electronic and magnetic structures.

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

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.

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.

Isaacs and his collaborators turned to a mathematical framework called density functional theory (DFT) to describe the quantum mechanical processes unfolding in the materials.

Central depression in nucleonic densities: Trend analysis in the nuclear density functional theory approach.

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.

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

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

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

The techniques are intended to address issues associated with the level of approximation in describing ground and excited states with more conventional density functional theory (DFT) simulations.

The team pointed out the problem in two of the most popular DFT or density functional theory models in predicting the correct phase diagram of water.

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

Then, computational simulations based on quantum mechanics — in particular, Time - Dependent Density Functional Theory, which plays a key role in studying optical properties in theoretical condensed matter physics — are tapped to calculate the optical absorption spectrum of chromophores in cellulose.

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.

The analysis was a classical density functional theory, or cDFT, study.

«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 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.

Utilizing the Pourbaix diagram analysis as the first screen - layer in a high - throughput workflow that incorporates automating density functional theory and hybrid functional calculations, we screen for electrochemically stable TMO compounds with low band gaps and optimal band edge energies.

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

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.

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

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.

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

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.

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

Electronic band structures are calculated using density functional theory that is a standard tool in modern materials science.

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

The program then selected the most stable alloys according to density functional theory (DFT), which models interactions between electrons to predict a material's properties.

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.

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.

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.