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 …
Experimental validation of a computational screening approach to predict redox potentials for a diverse variety of redox-active organic molecules
AR McNeill, SE Bodman, AM Burney… - The Journal of …, 2020 - ACS Publications
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 …
have the potential to be developed into low-cost, environmentally sustainable solutions to …
Accelerating Computation of Acidity Constants and Redox Potentials for Aqueous Organic Redox Flow Batteries by Machine Learning Potential-Based Molecular …
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 …
has been paid to the development of large-scale energy storage devices to facilitate the …
Bio-inspired Electroactive organic molecules for aqueous redox flow batteries. 1. Thiophenoquinones
SD Pineda Flores, GC Martin-Noble… - The Journal of …, 2015 - ACS Publications
Redox flow batteries (RFB) utilizing water-soluble organic redox couples are a new strategy
for low-cost, eco-friendly, and durable stationary electrical energy storage. Previous studies …
for low-cost, eco-friendly, and durable stationary electrical energy storage. Previous studies …
Static theoretical investigations of organic redox active materials for redox flow batteries
A Zaichenko, AJ Achazi, S Kunz, HA Wegner… - Progress in …, 2023 - iopscience.iop.org
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 …
storage of renewable energy. Further development requires the improvement of the redox …
Effects of functional groups in redox-active organic molecules: a high-throughput screening approach
KM Pelzer, L Cheng, LA Curtiss - The Journal of Physical …, 2017 - ACS Publications
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 …
electrochemical storage capacity, with organic electrolytes serving as solvents with a wide …
Accelerating electrolyte discovery for energy storage with high-throughput screening
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 …
trial and error of experimentation for discovery of new materials. With increased interest in …
RedDB, a computational database of electroactive molecules for aqueous redox flow batteries
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 …
in high-performance redox flow batteries for grid-scale energy storage. Given the vast and …
SOMAS: a platform for data-driven material discovery in redox flow battery development
P Gao, A Andersen, J Sepulveda, GU Panapitiya… - Scientific Data, 2022 - nature.com
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 …
route to large-scale energy storage. The energy density is one of the key performance …
Predicting the redox potentials of phenazine derivatives using dft-assisted machine learning
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 …
phenazine derivatives in dimethoxyethane using density functional theory (DFT). A small …
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