Please join Yale Chemistry for a thesis seminar with Tianyin Qiu, Batista Lab.
Title: Computation-Driven Mechanistic Investigation and Data-Driven Discovery of Transition Metal-Based Catalysts
Summary: Catalysis, central to chemical synthesis, energy conversion and environmental remediation, is advanced through theoretical frameworks combining DFT and data-driven methods. Challenges of reactivity and selectivity are addressed by uncovering how reactants, surface chemistry and molecular interactions govern outcomes. Applications for nitrite elimination, stereoselective hydrogenation and allylation reactions are demonstrated.
