Research data for "Learning Radical Excited States from Sparse Data"

In this study we have demonstrated a computational model for the simulation of excited electronic states of radicals whose parameters are learned from experimental excited-state data using derivative-free optimisation. This model allows for the rapid-screening of the UV-Visible absorption spectra of organic radicals, including those with potentially useful properties such as in OLEDs and radical qubits. We believe this to be the first rapid-screening method for the excited electronic states of radicals with zero spin-contamination.