Ames Laboratory scientist Theresa Windus is the lead investigator of NWChemEx, a multi-National Laboratory effort to update NWChem, an open-source computational chemistry software, for use in high performance computing.
This project was recently highlighted as part of a series from the Argonne Leadership Computing Facility, sharing best practices for preparing applications to run on the Aurora Supercomputer.
News link: Porting a computational chemistry code to exascale architectures