The HeydenLab has 2 open PhD positions in computational catalysis. We develop and apply novel computational tools rooted in classical, statistical, and quantum mechanics with focus on novel multiscale methods, machine learning, and uncertainty quantification. No application fee.

A nice separations paper from the group: Removal of Emerging Contaminants from Wastewater via Adsorption in H-MFI Zeolite: A Hybrid QM/MM Study pubs.acs.org/jpccck/article-…

First-Principles Modeling in Heterogenous Catalysis: Where Are We? | ACS Catalysis pubs.acs.org/doi/full/10.102…

Unraveling Solvent Effects on n-Butane Cracking and Deprotonation in H-MFI Zeolites: A Hybrid QM/MM Approach | ACS Catalysis pubs.acs.org/doi/full/10.102…