A theoretical investigation of heavy atom and oxidation effects in MR-TADF emitters for OLEDs: a combined DFT, double hybrid DFT, CCSD, and QM/MM approaches

) rates. Based on key criteria, eight potential molecules were selected and their excited-state properties were precisely analyzed using double-hybrid density functionals including B2PLYP and PBE0-2, along with highly correlated wave function STEOM-DLPNO-CCSD.