We present a review of the field of high-throughput virtual screening for organic electronics
materials focusing on the sequence of methodological choices that determine each virtual …

In recent years, substantial progress has been made in the modeling of organic solids.
Computer simulation has been increasingly shaping the area of new organic materials by …

Designing molecular materials with very large exciton diffusion lengths would remove some
of the intrinsic limitations of present-day organic optoelectronic devices. Yet, the nature of …

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 …

Exciton bandwidths and exciton transport are difficult to control by material design. We
showcase the intriguing excitonic properties in an organic semiconductor material with …

Excitons with large binding energies~ 2–3 eV in CrX3 have been characterized as being
localized (Frenkel) excitons that emerge from the atomic d− d transitions between the Cr-3 dt …

We present a data set of 48182 organic semiconductors, constituted of molecules that were
prepared with a documented synthetic pathway and are stable in solid state. We based our …

Recent advances in non-fullerene acceptors (NFAs) have significantly increased the
efficiency of organic photovoltaics, reaching approximately 20% in single junction solar …

We present a deep learning model able to predict excited singlet–triplet gaps with a mean
absolute error (MAE) of≈ 20 meV to obtain potential inverted singlet–triplet (IST) …

The development of advanced experimental and theoretical methods for the characterization
of excitations in materials enables revisiting established concepts that are sometimes …