Unlocking the power of π–π stacking in mesogenic lanthanide complexes: a machine learning enhanced approach to controlling energy transfer and supramolecular assembly

Molecular dynamics, MLIPs, DFT, Judd–Ofelt theory, and the Voronoi–Dirichlet polyhedra method were applied to study the π–π stacking effect on intramolecular energy transfer, luminescence efficiency and molecular packing of mesogenic Ln complexes.