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 guiding the development of energy technologies.


Publications Icon Featured publication

Ternary oxides of s- and p-block metals for photocatalytic solar-to-hydrogen conversion

Simon Gelin et al.
PRX Energy 3, 013007 (2024)
Computational materials discovery is combined with synthesis and electrochemical characterization to propose candidate materials for generating hydrogen fuel from water and sunlight.