https://pubs.rsc.org/en/Content/ArticleLanding/2025/SC/D4SC07297A
Atom-based machine learning for estimating nucleophilicity and electrophilicity with applications...
Nucleophilicity and electrophilicity are important properties for evaluating the reactivity and selectivity of chemical reactions. It allows the ranking of...
machine learningatombased
https://github.com/jensengroup/esnuel
GitHub - jensengroup/ESNUEL: Estimating Nucleophilicity and Electrophilicity with Automated Quantum...
Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities - jensengroup/ESNUEL
githubestimatingautomatedquantum