Organic molecular radicals for light emission and quantum information science: modelling insights

We will report on state-of-the art, highly correlated wavefunction methods accounting for both static and dynamic electron correlation, aiming at the full characterization of the low-lying electronic excitations in (multi)chromophoric organic radicals. These methods have been applied to design organic molecules displaying both efficient luminescence and near-unity generation yield of high-spin multiplicity excited states. We will also present a host:guest design for OLEDs that exploits energy transfer with demonstration of up to 9.6% external quantum efficiency (EQE) for 800 nm emission.