The discovery of singlet–triplet (ST) inversion in some π-conjugated triangle-shaped boron
carbon nitrides is a remarkable breakthrough that defies Hund's first rule. Deeply rooted in …

Radical emitters have attracted considerable interest because of their potential to surpass
the limitations of singlet emitters due to spin statistics, thereby revolutionizing organic LEDs …

In this paper, we demonstrate the performance of several density-based methods in
predicting the inversion of S 1 and T 1 states of a few N-heterocyclic triangulene based …

In recent years, the importance of intrinsic disorder in organic semiconductors has gained
increasing attention as a factor limiting transport properties in these substrates. In particular …

Molecules with Hund's rule violations between low-lying singlet and triplet states may
enable a new generation of fluorescent emitters. However, only a few classes of molecules …

Machine learning surrogate emulators are needed in engineering design and optimization
tasks to rapidly emulate computationally expensive physics-based models. In …