RESEARCH

LM²D is focusing on using computational/theoretical methods to discover and design novel materials and molecules in electronic, optoelectronic, and energy applications. Specifically, our current interest lies in organic materials in the applications of photocatalysts, organic light-emitting diodes, organic solar cells, and charge transport layers (see SYSTEMS OF INTEREST).

Very often, new computational techniques and protocols need to be established to accelerate the discovery of new materials and molecules. Therefore, we are also interested in this aspect and we have established some in the past, including computational protocols for the charge transport process and glass-transition temperature prediction, structure-property-packing relationship, molecular LEGO approach, and automatic computational screening (see APPROACHES).