The KIT Institute of Nanotechnology developed a new OLED optimization simulation software called SiMoNa. Using this software you can improve OLED material (EL, HTL and HIL) properties and design new dye molecules. KIT spun off a new company called NanoMatch that will develop SiMoNa further and will bring it to market.
According to KIT, this is the first time that one software combines structural prognosis of a material on a molecular basis with a quantum mechanics analysis of the resulting function. This leads to very fast simulation - they claim that it is faster than current simulation software by a factor of about a million. The system can predict the mobility of charge carriers by means of quantum mechanics calculations - also in unknown substance classes (for which experimental data are still lacking). Here's a video introducing SiMoNa and showing some nice OLED panels and concepts: