Postdoctoral Appointee – AI-Driven Computational Catalysis

Conduct quantum mechanical calculations to investigate catalytic active sites and reaction mechanisms in heterogeneous catalytic systems. Develop advanced AI/ML models, including agentic and physics-aware approaches, to accelerate discovery and deepen mechanistic insight. Collaborate closely with experimental teams to connect computational predictions with experimental observations and communicate research results through publications and presentations. This role supports the Chemical Sciences and Engineering Division's mission to advance fundamental understanding of heterogeneous catalysis through first-principles simulations and next-generation AI approaches within an interdisciplinary research environment.