Current Projects

Methods and Codes

We develop methods and codes to understand and predict the properties of molecules and condensed systems.

Reproducible Papers

We develop the open source software Qresp, "Curation and Exploration of Reproducible Scientific Papers," which facilitates the organization, annotation, and exploration of data presented in scientific papers..

Nanostructured Materials

We study nanostructured materials for solar cell applications, in particular solids of nanoparticles, using electronic structure calculations based on density functional and many body perturbation theory.

Materials to Harvest Sunlight

We study interfaces between light absorbers and water as well as light absorbers and catalysts present in electrochemical cells, using a variety of first principles techniques. This study is built upon our previous work on other complex interfaces.

Water and Solutions

We study solvation of simple ions, and water on surfaces in extended and confined media. We use ab-initio molecular dynamics with semi-local and non local density functionals, which we have also employed to study several weakly bonded systems.

Thermal Transport

We develop simulation frameworks to investigate thermal transport in nanostructured materials, which are based on molecular dynamics and on the Boltzman transport equation. One of our foci is the prediction of the figure of merit of thermoelectric materials.

Materials Under Extremes

We study carbon bearing solids and fluids under pressure, at the conditions of the deep Earth and systems under pressure which could lead to the discovery of new materials.

Quantum Information

We study spin defects in wide-band gap semiconductors, in search of promising systems for the realization of quantum bits, or qubits, in solid-state environments. Our current focus is on carbide and nitride materials.

We gratefully acknowledge support from DOE-BES, NSF-DMR, Chicago-MRSEC, CHIMaD, AFOSR and ONR.