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 …

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 …

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 …

Aqueous organic redox flow batteries offer an environmentally benign, tunable, and safe
route to large-scale energy storage. The energy density is one of the key performance …

This study investigates four machine-learning (ML) models to predict the redox potentials of
phenazine derivatives in dimethoxyethane using density functional theory (DFT). A small …

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 …

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 …

The shift of energy production towards renewable, yet at times inconsistent, resources like
solar and wind have increased the need for better energy storage solutions. An emerging …