Theoretical method development

At SUNCAT we develop theoretical methods for understanding heterogeneously catalytic reactions through atomic-scale simulations.

We for example work on improving atomic-scale simulation methodology, devising methods for treating electrochemical systems, establishing methods for addressing uncertainties in electronic structure theory, establishing bench mark simulations beyond the density functional theory level, improving the treatment of kinetics and adsorption energetics, devising descriptor-based search methods, establishing software tools and methods for sharing our simulations with other groups.

All the theoretical method development projects have a common focus - to construct a better foundation for analyzing key scientific and technical challenges for energy transformations, chemical production, and environmental catalysis.