Qiyuan Zhao

AIMNet2-rxn: A machine-learned potential for generalized reaction modeling on a millions-of-pathways scale

Mechanistic modeling of chemical transformations offers a compelling basis for understanding reactivity and allows for prediction of reaction outcomes before attempting experiments. Despite progress in machine-learned interatomic potentials (MLIPs), we demonstrate that available...

Stereoselectivity inLiquid Aerosols through Acid-MediatedEpoxide Ring-Opening Reactions

Abstract Stereoisomers in aqueous atmospheric aerosols are assumed to be present in equal concentrations, as aerosols are most commonly mixtures of simple inorganic salts with a range of organic species that lack obvious pathways to induce stereoselectivity. Further, since submic...