Journal of the American Chemical Society
Identifying Dynamic Metal-Ligand Coordination Modes with Ensemble Learning.
Jacob W Toney, Roland G St Michel, Aaron G Garrison, Ilia Kevlishvili, Heather J Kulik
Published: 202510.1021/jacs.5c17169
Abstract
Knowledge of how a ligand coordinates a metal is essential for mechanistic and data-driven studies of transition metal complexes (TMCs), but most analyses assume a single binding interaction for a given metal-ligand pair. In catalysis, many ligands e…
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