Cover Feature: Design Principles for Next Generation of Small Organic Molecules for Photodynamics Therapy Revealed by Nonadiabatic Molecular Dynamics

The Cover Feature illustrates how molecular design governs excited-state dynamics in nitrobenzochalcogenadiazoles. The potential energy surfaces highlight kinetic bottlenecks that trap population in singlet states, while efficient pathways enable intersystem crossing and triplet formation. By tuning heavy atoms (S, Se, Te) and donor–acceptor architectures, the energy flow is controlled, guiding the system toward effective singlet oxygen generation for photodynamic therapy. More details are provided in the Research Article by V. N. da Rocha, D. Avagliano and P. C. Piquini (DOI: 10.1002/chem.70941).