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

Databases of molecules and materials are indispensable for advancing chemical research,
especially when enriched with electronic structure information from quantum chemistry …

The bacterium Shewanella oneidensis has evolved a sophisticated electron transfer (ET)
machinery to export electrons from the cytosol to extracellular space during extracellular …

Designing organic semiconductors for practical applications in organic solar cells, organic
field-effect transistors, and organic light-emitting diodes requires understanding charge …

Small-molecule-based amorphous organic semiconductors (OSCs) are essential
components of organic photovoltaics and organic light-emitting diodes. The charge carrier …

The importance of ion-solvent interactions in predicting specific ion effects in contexts
ranging from viral activity through to electrolyte viscosity cannot be underestimated …

Fast and accurate estimation of electronic coupling matrix elements between molecules is
essential for the simulation of charge transfer phenomena in chemistry, materials science …

Multiheme cytochromes (MHCs) have attracted much interest for use in nanobioelectronic
junctions due to their high electronic conductances. Recent measurements on dry MHC …

Thermoelectric materials convert a temperature gradient into a voltage. This phenomenon is
relatively well understood for inorganic materials but much less so for organic …

The trajectory surface hopping (TSH) method is nowadays widely applied to study the
charge/exciton transport process in organic semiconductors (OSCs). In the present study, we …