Quasiclassical trajectory calculations of rate constants using an ab initio trained machine learning force field (aML-MD)
Poster · Princeton University, MAE Research Day
Princeton, NJ ·
I presented trajectory calculations for H + HO₂ on a learned potential and compared the resulting rate constants with reference data.
Authors Zhiyu Shi, Aditya D. Lele, Ahren W. Jasper, Stephen J. Klippenstein, and Yiguang Ju.