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

The performance and key electronic properties of molecular organic semiconductors are
dictated by the interplay between the chemistry of the molecular core and the intermolecular …

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

Organic electronics such as organic field-effect transistors (OFET), organic light-emitting
diodes (OLED), and organic photovoltaics (OPV) have flourished over the last three …

Four decades of molecular theory and computation have helped form the modern
understanding of the physical chemistry of organic semiconductors. Whereas these efforts …

The combination of modern scientific computing with electronic structure theory can lead to
an unprecedented amount of data amenable to intelligent data analysis for the identification …

Predictive computational methods have the potential to significantly accelerate the discovery
of new materials with targeted properties by guiding the choice of candidate materials for …

Small‐molecule organic semiconductors are used in a wide spectrum of applications,
ranging from organic light emitting diodes to organic photovoltaics. However, the low carrier …

Materials design and discovery are often hampered by the slow pace and materials and
human costs associated with Edisonian trial-and-error screening approaches. Recent …

Range-separated hybrid (RSH) functionals have been shown to overcome the tendency of
traditional density functional theory to underestimate the fundamental orbital gap. More …