Quasiclassical trajectory calculations of rate constants using an ab initio trained machine learning force field (aML-MD)
Poster · American Chemical Society Fall Meeting
San Francisco, CA ·
This poster examined the use of ab initio-trained molecular dynamics for calculating elementary reaction rates.
Authors Zhiyu Shi, Aditya D. Lele, Ahren W. Jasper, Stephen J. Klippenstein, and Yiguang Ju.