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 …

Redox-active organic molecules, ie, molecules that can relatively easily accept and/or
donate electrons, are ubiquitous in biology, chemical synthesis, and electronic and …

Redox flow batteries (RFBs) are promising devices for grid-scale energy storage due to the
decoupling of power and energy, which can be independently scaled by the electrode area …

Prediction of redox potentials is essential for catalysis and energy storage. Although density
functional theory (DFT) calculations have enabled rapid redox potential predictions for …

Quinones are one of the most promising and widely investigated classes of redox active
materials for organic aqueous redox flow batteries. However, quinone-based flow batteries …

An innovative switchable design strategy for modulating the electronic structures of
quinones is proposed herein, leading to remarkably enhanced intrinsic redox potentials by …

N‐functionalized pyridinium frameworks derived from the three major vitamers of vitamin B6,
pyridoxal, pyridoxamine and pyridoxine, have been screened computationally for …

Discovering new materials for energy storage requires reliable and efficient protocols for
predicting key properties of unknown compounds. In the context of the search for new …

Tetrathiafulvalene (TTF) exhibits two reversible oxidation steps and is used as a novel multi‐
electron catholyte for nonaqueous organic redox flow batteries. To increase solubility in …

Aqueous organic redox flow batteries (AORFBs) hold potential for large-scale energy
storage, which are limited by poor chemical stability of organic compounds. To create stable …