Month: May 2026

Gabbie and Mary recently attended the 2026 Midwest Theoretical Chemistry Conference at the University of Minnesota. Gabbie gave a talk over her recent work on CNEO-MP2. Mary presented a poster over her collaboration with the Handa group using AI to predict reaction yields and understand the general properties of their catalysts. For her work, Mary received the best poster award!

Gabbie’s paper has been published in JPC. In this paper, she generalizes the constrained NEO approach of the Yang group to MP2. The method appears to work well for including NQEs in geometry optimizations and frequency calculations. Go see the paper here: https://doi.org/10.1063/5.0327643 .