%<i>V</i><sub>Bur</sub> index and steric maps: from predictive catalysis to machine learning
Sílvia Escayola, Naeimeh Bahri‐Laleh, Albert Poater
Abstract
can be a key metric for deepening our understanding of catalysis, emphasizing predictive catalysis and sustainability. Those latter concepts are needed to direct our efforts toward identifying the optimal catalyst for any reaction, minimizing waste, and reducing experimental efforts while maximizing the efficacy of the computational methods.
Topics & Concepts
Steric effectsMoleculeChemistryCatalysisComputational chemistryStereochemistryOrganic chemistryCatalysis and Oxidation ReactionsMachine Learning in Materials ScienceAsymmetric Hydrogenation and Catalysis