C3 Substituted Naphthalimide Derivatives as Promising TADF Emitters: Effect of Donor Strength Revealed by Computational Studies (Adv. Theory Simul. 7/2025)

Abstract

In article 2401571, Chetan Saini and K. R. Justin Thomas demonstrate the use of Density Functional Theory (DFT) in screening high-performance Thermally Activated Delayed Fluorescence (TADF) molecules. The background features a cluster of candidate molecules undergoing computational evaluation. A magnifier highlights the most efficient molecule identified through DFT analysis.