for sustainable energy

The Materials Optimization and Simulation by Ab Initio Computation group develops and applies molecular and submolecular computational models to understand, predict, and maximize the performance of materials for energy conversion and storage. The focus is on electrochemistry to produce electricity from fuels and on photochemistry to produce fuels from sunlight.

This research stands at the frontier between materials science, chemical physics, applied mathematics, and computer science. It is driven by collaboration with experiment with the ultimate goal of breaking down the complexity of materials problems and guide the development of energy technologies.


Publications Icon Featured publication

Optimizing accuracy and efficacy in data-driven materials discovery for the solar production of hydrogen

Yihuang Xiong et al.
Energy & Environmental Science 14, 2335-2348 (2021)
We demonstrate a data-intensive, collaborative procedure to accelerate the discovery of new photocatalytic materials for the solar generation of renewable hydrogen fuels by cross-validating computer simulations and experimental measurements.