We use and develop molecular simulation techniques and artificial intelligence tools to gain molecular-scale insights on processes in the environment to enable new solutions for cleaner air and water.

We are pursuing three interrelated research thrusts at the intersection of chemical engineering, computational chemistry, and computer science:

• Molecular simulation and machine learning for adsorption in porous materials

• Modeling to characterize and separate emerging contaminants in water pollution

• Teaching AI agents to derive new theories in molecular science