The exciton, an excited electron–hole pair bound by Coulomb attraction, plays a key role in
photophysics of organic molecules and drives practically important phenomena such as …

Conspectus The ongoing revolution of the natural sciences by the advent of machine
learning and artificial intelligence sparked significant interest in the material science …

Hund's multiplicity rule states that a higher spin state has a lower energy for a given
electronic configuration. Rephrasing this rule for molecular excited states predicts a positive …

Molecules that violate Hund's rule and exhibit an inverted gap between the lowest singlet S1
and triplet T1 excited states have attracted considerable attention due to their potential …

We report the direct and accurate spectroscopic quantification of the inverted singlet–triplet
gap in 1, 3, 4, 6, 9b-pentaazaphenalene. This measurement is achieved by directly probing …

Molecules where the energy of the lowest excited singlet state is found below the energy of
the lowest triplet state (inverted singlet–triplet molecules) are extremely rare. It is particularly …

Following the work on spin-component and spin-opposite scaled (SCS/SOS) global double
hybrids for singlet–singlet excitations by Schwabe and Goerigk [J. Chem. Theory Comput …

Molecular design depends heavily on optical properties for applications such as solar cells
and polymer-based batteries. Accurate prediction of these properties is essential, and …

Molecules with inversion of the singlet and triplet excited‐state energies are highly
promising for the development of organic light‐emitting diodes (OLEDs). To date …

One implication of Hund's first rule for molecules is that the first excited triplet is, for most
molecules, more stable than the first excited singlet. Only few structural motifs are known to …