With increased computational ability of modern computers, the rapid development of
mathematical algorithms and the continuous establishment of material databases, artificial …

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

In recent years, there has been considerable interest in the potential of quinones as a
promising category of electroactive species for use in aqueous organic redox flow batteries …

New efficient redox flow batteries (RFBs) are currently of great interest for large-scale
storage of renewable energy. Further development requires the improvement of the redox …

We present an analysis of a set of molecular, electrical, and electronic properties for a large
number of the cations of quaternary ammonium salts usually employed as supporting …

We present an automated data-collection pipeline involving a convolutional neural network
and a large language model to extract user-specified tabular data from peer-reviewed …

Herein, a computational predictive tool for redox flow batteries based on NBO and ADCH
charge distribution studies is presented and supported by experimental evidence. Using …

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

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 …

Recent years have witnessed the transformative impact from the integration of artificial
intelligence with organic and polymer synthesis. This synergy offers innovative and …