Impact of Model Selection and Conformational Effects on the Descriptors for In Silico Screening Campaigns: A Case Study of Rh-Catalyzed Acrylate Hydrogenation

Data-driven catalyst design is a promising approach for addressing the challenges in identifying suitable catalysts for synthetic transformations. Models with descriptor calculations relying solely on the precatalyst structure are potentially generalizable but may overlook catalyst–substrate interac...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Journal of physical chemistry. C 2024-05, Vol.128 (19), p.7987-7998
Hauptverfasser:	Baidun, Margareth S., Kalikadien, Adarsh V., Lefort, Laurent, Pidko, Evgeny A.
Format:	Artikel
Sprache:	eng
Schlagworte:	C: Spectroscopy and Dynamics of Nano, Hybrid, and Low-Dimensional Materials
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!