Carbon nanodots from an in silico perspective

F Mocci, L de Villiers Engelbrecht, C Olla… - Chemical …, 2022 - ACS Publications
Carbon nanodots (CNDs) are the latest and most shining rising stars among
photoluminescent (PL) nanomaterials. These carbon-based surface-passivated …

Computational insights into the rational design of organic electrode materials for metal ion batteries

X Zhu, Y Yang, X Shu, T Xu… - Wiley Interdisciplinary …, 2023 - Wiley Online Library
Metal ion batteries (MIBs), represented by lithium ion batteries are important energy storage
devices for storing renewable energy. Advanced development of MIBs depends on the …

Low-temperature and high-voltage lithium-ion battery enabled by localized high-concentration carboxylate electrolytes

T Feng, G Yang, S Zhang, Z Xu, H Zhou… - Chemical Engineering …, 2022 - Elsevier
Using localized high-concentration electrolytes (LHCEs), which have high oxidation
resistance and low viscosity, in high-voltage lithium-ion batteries can facilitate the low …

Performance of the r2SCAN Functional in Transition Metal Oxides

S Swathilakshmi, R Devi… - Journal of chemical theory …, 2023 - ACS Publications
We assess the accuracy and computational efficiency of the recently developed meta-
generalized gradient approximation (metaGGA) functional, restored regularized strongly …

Trade-Off between Redox Potential and the Strength of Electrochemical CO2 Capture in Quinones

AT Bui, NA Hartley, AJW Thom… - The Journal of Physical …, 2022 - ACS Publications
Electrochemical carbon dioxide capture recently emerged as a promising alternative
approach to conventional energy-intensive carbon-capture methods. A common …

Quinones for redox flow batteries

P Symons - Current Opinion in Electrochemistry, 2021 - Elsevier
Quinones are electroactive species that have shown great promise for redox flow batteries
due to the ability to tune their properties and to act as both negative and positive electrolytes …

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 …

Discovery of aza-aromatic anolytes for aqueous redox flow batteries via high-throughput screening

Q Zhang, A Khetan, E Sorkun, S Er - Journal of Materials Chemistry A, 2022 - pubs.rsc.org
Aza-aromatics have recently emerged as a propitious class of electroactive compounds for
energy storage in aqueous redox flow batteries (ARFBs). Here, using high-throughput virtual …

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 …

RedDB, a computational database of electroactive molecules for aqueous redox flow batteries

E Sorkun, Q Zhang, A Khetan, MC Sorkun, S Er - Scientific Data, 2022 - nature.com
An increasing number of electroactive compounds have recently been explored for their use
in high-performance redox flow batteries for grid-scale energy storage. Given the vast and …