Sentences with phrase «electronic structure calculations»

Sotiris is known in the chemical physics community for his research on intermolecular interactions in aqueous ionic clusters and the use of ab - initio electronic structure calculations to elucidate their structural and spectral features and the development of interaction potentials for water.

The team benefitted from a new capability that allowed them to integrate magnetic resonance measurements and electronic structure calculations to understand the structure and dynamics of complex systems.

Employing a strategic combination of detailed electronic structure calculations, combinatorial materials synthesis, and both traditional and high - throughout photoelectrochemistry measurements, the JCAP team identified earth - abundant copper and manganese vanadate complex oxides that meet highly demanding requirements for photoanodes: low band gap energy, stability under highly oxidizing conditions, and valence band alignment with respect to OER.

To provide the basis for predicting and optimizing the complex interplay of materials and geometric effects in plasmon decay - induced excited carrier phenomena, we combined \ emph -LCB- ab initio -RCB- electronic structure calculations, electromagnetic simulations and Boltzmann transport models.

So, the team performed extensive electronic structure calculations using the NWChem software, previously developed in part at PNNL, to predict the reactivity of a large number of potential reaction schemes.

11:10 Benjamin Stamm: Recent Progress in the DomainDecomposition Paradigm for Implicit Solvation Models 11:50 Jaydeep Bardhan: Improving the accuracy ofcontinuum solvent models using the solvation - layer interface condition (SLIC) 12:10 Giuseppe Fisicaro: Soft - sphere continuum solvation in electronic structure calculations 12:30 Monica Bugeanu: Molecular cavity generation for quadrangular patches

The researchers used a combination of advanced electronic structure calculations, magnetic property measurements, and revolving scanning transmission electron microscopy (revolving STEM) to see what was happening at the atomic scale in NiFeCrCo.

The authors state that present - day electronic structure calculation techniques may provide an intrinsically inappropriate description of ligand - to - d hybridizations in late transition metal oxides.

Dr. Wang's research interest is in developing ab initio electronic structure calculation methods and applying these methods to material design, discovery, and mechanistic understanding.

Not exact matches

The team utilized ab initio calculations of atoms» electronic structures and put these calculations in motion using molecular dynamics simulations.

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 order to make sense of a wealth of experimental data advanced ab initio calculations were used to build a rough picture of the electronic structures of these complexes, which was then refined using the experimentally obtained data to provide a final quantitive picture of the electronic structure.»

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.

In addition to showing excellent photocatalytic stability in electrolyte solutions with a pH as high as 13, these four phases appear to have important similarities in electronic structure, according to first - principles calculations.

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.

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.