Author: Puck van Gerwen

Benchmarking machine-readable vectors of chemical reactions on computed activation limitations

Digital Discovery, 2024, Advance ArticleDOI: 10.1039/D3DD00175J, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Puck van Gerwen, Ksenia R. Briling, Yannick Calvino Alonso, Malte Franke, Clemence CorminboeufWe benchmark various methods for the prediction of computed activation barriers on