Research Description:

Developing theory and computational methods for the design and discovery of materials and chemicals for energy and sustainability. Our work covers methods enabling more efficient and effective ways of doing simulation and sampling, generative modeling, and active search. We’re particularly fond of nanoporous materials such as metal-organic frameworks (MOFs). Our work has enabled the discovery of novel MOFs for NH3 adsorption that are energy-efficient, thermally stable, and high-capacity.