Home

In Silico Lab for Catalytic Mechanisms and Design

We are a team of Postdoc, PhD, Masters, and undergraduate students spanning chemical engineering, chemistry, and materials science disciplines. We are interested in developing and utilizing quantum chemistry and molecular dynamics methods to establish in silico design principles for molecular, supported, and photocatalysts. We are uncovering CH activation mechanisms and constructing linear free energy relationships for designing bio-inspired copper-oxygen complexes for direct, selective, and efficient conversion of shale gas to liquid fuel. We are also characterizing electron transfer kinetics and identifying trade-offs between activity and degradation for light-assisted conversion of CO₂ using organic chromophores. To address the viability question of surface catalysis at the atomic limit, we are studying the dynamic evolution of atomically dispersed precious metals on oxide supports, and their implications for hydrogen production.

We are hiring PhD students! Interested students, apply to the grad program here.