Author: Javier E. Alfonso-Ramos

Repurposing quantum chemical descriptor datasets for on-the-fly technology of informative response representations: utility to hydrogen atom switch reactions

Digital Discovery, 2024, Advance ArticleDOI: 10.1039/D4DD00043A, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Javier E. Alfonso-Ramos, Rebecca M. Neeser, Thijs StuyverIn this work, we explore how existing datasets of quantum chemical properties can be repurposed to build