Conspectus Organic semiconductors (OSs) are an exciting class of materials that have
enabled disruptive technologies in this century including large-area electronics, flexible …

While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …

The versatility of organic molecules generates a rich design space for organic
semiconductors (OSCs) considered for electronics applications. Offering unparalleled …

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 …

In this work, we analyzed a data set formed by 566 donor/acceptor pairs, which are part of
organic solar cells recently reported. We explored the effect of different descriptors in …

The nonlocal electron-phonon couplings in organic semiconductors responsible for the
fluctuation of intermolecular transfer integrals has been the center of interest recently …

Evidence shows that charge carriers in organic semiconductors self-localize because of
dynamic disorder. Nevertheless, some organic semiconductors feature reduced mobility at …

We computed the optical properties of a large set of molecular crystals (∼ 2200 structures)
composed of molecules whose lowest excited states are strongly coupled and generate …

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 …

Small‐molecule organic semiconductors are promising materials for applications ranging
from solar cells to medical sensors. Their nearly infinite design space means that, in theory …