Synergies between Molecular Spectroscopy and Computational Chemistry to Drive Sustainable Materials Innovation

Zoom webinar | Replay on Youtube (soon)

Licinia L. G. Justino,

University of Coimbra, Portugal

Photoactive materials are central to addressing major societal challenges, as they enable the harnessing of the most sustainable energy source, sunlight, for applications including energy conversion, lighting, photocatalysis, and water treatment. Metal complexes offer distinctive properties that make them highly suitable for designing and developing functional materials. Traditionally, precious and rare-earth metals have dominated this field due to their favorable photophysical characteristics. However, their scarcity and high cost make large-scale applications economically unfeasible and unsustainable. Given the need for scalable solutions to energy and pollution problems, technologies dependent on these limited resources are not viable and the use of earth-abundant metals for these applications holds the potential for impactful advances and contribution to a more sustainable future.

This talk will present examples of photoactive earth-abundant metal complexes and will highlight how the integration of molecular spectroscopy with electronic structure calculations enables detailed insight into their structures and photophysical behavior. This approach not only deepens fundamental understanding but also provides guidance for the rational design of high-performance photoactive materials.