Sentences with phrase «initio electronic structure»

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.

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.

Not exact matches

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

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.»

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.