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

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

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 …

Machine learning models are poised to make a transformative impact on chemical sciences
by dramatically accelerating computational algorithms and amplifying insights available from …

Nonaqueous redox flow batteries have attracted recent attention with their potential for high
electrochemical storage capacity, with organic electrolytes serving as solvents with a wide …

A set of mathematical expressions to predict redox potentials and frontier orbital energy
levels for organic molecules as a function of structural features is proposed. This is achieved …

Atom-or bond-level chemical properties of interest in medicinal chemistry, such as drug
metabolism and electrophilic reactivity, are important to understand and predict across …

The evaluation of oxidation and reduction potentials is a pivotal task in various chemical
fields. However, their accurate prediction by theoretical computations, which is a …

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 …

We describe and evaluate a method for computationally predicting reduction potentials of a
diverse group of organic molecules by linearly correlating calculated lowest unoccupied …