Organic materials with optical activity (OMOA) are central for diverse fields, including biology (photosynthesis, vision), health (phototherapy, imaging), and technology (photonics, photovoltaics, photocatalysis). Diversity, plasticity, and low cost make OMOA ideal for a variety of innovations, from solar cells, through sensors, to information storage and display.

Photo-electronic processes in OMOA are highly complex and the development of a new OMOA targeting specific property goes through cumbersome and expensive processes of synthesis and characterization. Computational chemistry of excited states may help providing insights into physical-chemical phenomena, aiding deconvolution of experimental data, and predicting properties before synthesis.

Using computational chemistry in this field faces, however, different challenges, including development of new functionalities, reliable research protocols, efficient computational methods, and integration with experimental analysis.

In this talk, I will present applications showing how computational chemistry can be used to investigate OMOA; recent methodological advances implemented by our group within the Newton-X platform (www.newtonx.org); and a critical appraisal of excited-state computational chemistry.