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 …

Organic redox flow batteries are currently the focus of intense scientific interest because they
have the potential to be developed into low-cost, environmentally sustainable solutions to …

Redox flow batteries (RFB) utilizing water-soluble organic redox couples are a new strategy
for low-cost, eco-friendly, and durable stationary electrical energy storage. Previous studies …

Computational screening techniques have been found to be an effective alternative to the
trial and error of experimentation for discovery of new materials. With increased interest in …

Recent techniques of computational electrochemistry can yield redox potentials with
accuracy as good as 0.1 V. Yet, many such methods are not universal, easy to use, or …

Due to the increased concern about energy and environmental issues, significant attention
has been paid to the development of large-scale energy storage devices to facilitate the …

Proton–electron transfer (PET) reactions are rather common in chemistry and crucial in
energy storage applications. How electrons and protons are involved or which mechanism …

Identifying interesting redox‐active couples from the vastness of organic chemical space
requires rapid screening techniques. A good initial indicator for couples worthy of further …

High-throughput computational screening (HTCS) is a powerful approach for the rational
and time-efficient design of electroactive compounds. The effectiveness of HTCS is …

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