Synergy of machine learning and density functional theory calculations for predicting experimental Lewis base affinity and Lewis polybase binding atoms

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Détails bibliographiques
Publié dans:Journal of computational chemistry. - 1984. - 45(2024), 18 vom: 05. Juli, Seite 1552-1561
Auteur principal: Huynh, Hieu (Auteur)
Autres auteurs: Le, Khanh, Vu, Linh, Nguyen, Trang, Holcomb, Matthew, Forli, Stefano, Phan, Hung
Format: Article en ligne
Langue:English
Publié: 2024
Accès à la collection:Journal of computational chemistry
Sujets:Journal Article Lewis acid–base adducts Lewis base affinity density functional theory graph neural network machine learning