Agenda
Histórico

26 de março de 2025
14h00
Sala F-147 (IFSC-USP)

Juan C. Roldao
Institute of Molecular Science
University of Valencia

Theoretical Treatment of Photophysical Properties and Processes in Organic Compounds for Applications in Energy and Materials Conversion

The design strategy of organic compounds with desired features for optoelectronics applications increasingly relies on computational approaches to understand, and ideally predict, molecular and materials optoelectronic properties and photophysical processes. As a cost-effective method, time-dependent density functional theory, TDDFT, is frequently applied but raises questions about, for instance, the choice of the functional for a specific purpose, as well as on the (general) applicability to symmetry forbidden ¼¼* transitions, charge transfer (CT) transitions, ¼¼* and n¼* transitions in (multi-)protonated dyes, counter-ion complexes of charged dyes, or clusters of non-conjugated species. In this talk, we will explore the limits of TDDFT applicability, including recent Spin-Flip (SF) and quadratic response (QR) TDDFT implementations. On top of that, it will be shown how the combination of highly accurate experimental measures and computations path the way for the development of efficient emissive complexes.