Welcome

At the Atomic-scale Predictive Simulation and Modeling (aPriSM) Lab, we focus on designing novel materials for electrocatalysts and electrolytes, while uncovering the fundamental interfacial chemistries that drive next-generation rechargeable batteries—including Na-S, Li-S, Li-Se, and metal-CO₂ systems—as well as the electrosynthesis of ammonia, water electrolysis, and the behavior of energetic materials. Our overall goal is to facilitate a carbon footprint-free energy landscape and advance decarbonization in chemical synthesis for future innovations. We leverage advanced techniques such as Generative AI (GenAI), Machine Learning (ML), Quantum Chemistry, and both reactive (eReaxFF and ReaxFF) and nonreactive molecular dynamics (MD) simulations to address some of the most pressing scientific challenges in these fields.

Thanks to NSF for the CAREER Award to support our research on nonaqueous metal-CO₂ batteries.