Recent advances in computational materials science equip us with a wide range of methods to investigate materials in all of their phases and forms at multiple length and time scales. We focus on the application and development of cutting edge simulation tools, coupled with experiments, to understand, predict, and design novel materials with applications in energy conversion, energy storage, thermal transport, surface phenomena, and synthesis.


Design of new materials for photovoltaics from the nano to the macro scales
Understanding and controlling traps in amorphous materials
Thermal transport in nanomaterials and across grain boundaries
Design of novel thermoelectric materials
Metal-organic frameworks
Solar-thermal energy storage
Water desalination
Cement chemistry

The group is led by Professor Jeffrey C. Grossman

Visit the group’s website