[HTML][HTML] High-throughput virtual screening for organic electronics: a comparative study of alternative strategies
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 …
materials focusing on the sequence of methodological choices that determine each virtual …
Unlocking the potential: Predicting redox behavior of organic molecules, from linear fits to neural networks
R Fedorov, G Gryn'ova - Journal of Chemical Theory and …, 2023 - ACS Publications
Redox-active organic molecules, ie, molecules that can relatively easily accept and/or
donate electrons, are ubiquitous in biology, chemical synthesis, and electronic and …
donate electrons, are ubiquitous in biology, chemical synthesis, and electronic and …
[HTML][HTML] Experimental protocols for studying organic non-aqueous redox flow batteries
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 …
decoupling of power and energy, which can be independently scaled by the electrode area …
Bridging the experiment-calculation divide: Machine learning corrections to redox potential calculations in implicit and explicit solvent models
Prediction of redox potentials is essential for catalysis and energy storage. Although density
functional theory (DFT) calculations have enabled rapid redox potential predictions for …
functional theory (DFT) calculations have enabled rapid redox potential predictions for …
[HTML][HTML] High-throughput virtual screening of quinones for aqueous redox flow batteries: Status and perspectives
A Khetan - Batteries, 2022 - mdpi.com
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 …
materials for organic aqueous redox flow batteries. However, quinone-based flow batteries …
Switchable Design of Redox‐Enhanced Nonaromatic Quinones Enabled by Conjugation Recovery
An innovative switchable design strategy for modulating the electronic structures of
quinones is proposed herein, leading to remarkably enhanced intrinsic redox potentials by …
quinones is proposed herein, leading to remarkably enhanced intrinsic redox potentials by …
N‐Alkylated Pyridoxal Derivatives as Negative Electrolyte Materials for Aqueous Organic Flow Batteries: Computational Screening
A Hamza, FB Németh, Á Madarász… - … A European Journal, 2023 - Wiley Online Library
N‐functionalized pyridinium frameworks derived from the three major vitamers of vitamin B6,
pyridoxal, pyridoxamine and pyridoxine, have been screened computationally for …
pyridoxal, pyridoxamine and pyridoxine, have been screened computationally for …
[HTML][HTML] A computational protocol combining DFT and cheminformatics for prediction of pH-dependent redox potentials
RP Fornari, P de Silva - Molecules, 2021 - mdpi.com
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 …
predicting key properties of unknown compounds. In the context of the search for new …
Two‐Electron Tetrathiafulvalene Catholytes for Nonaqueous Redox Flow Batteries
N Daub, KH Hendriks, RAJ Janssen - Batteries & Supercaps, 2022 - Wiley Online Library
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 …
electron catholyte for nonaqueous organic redox flow batteries. To increase solubility in …
Unveiling dominant impact of electrochemical stability on performance deterioration in alkaline redox flow batteries utilizing different benzoquinone derivatives
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 …
storage, which are limited by poor chemical stability of organic compounds. To create stable …