Data-driven discovery of small electroactive molecules for energy storage in aqueous redox flow batteries
Evaluation of computational chemistry methods for predicting redox potentials of quinone-based cathodes for Li-ion batteries
RedDB, a computational database of electroactive molecules for aqueous redox flow batteries
OPTIMADE, an API for exchanging materials data
The Journal of Physical Chemistry Letters 12, 4160 (2021)
High-throughput computational screening of cubic perovskites for solid oxide fuel cell cathodes
Applied Surface Science 556, 149709 (2021)
Empowering hydrogen storage properties of haeckelite monolayers via metal atom functionalization
Pushing the limits of solubility prediction via quality-oriented data selection
Scientific Reports 11, 4089 (2021)
A quantitative evaluation of computational methods to accelerate the study of alloxazine-derived electroactive compounds for energy storage
Scientific Reports 10, 22149 (2020)
Comparison of computational chemistry methods for the discovery of quinone-based electroactive compounds for energy storage
npj Computational Materials 6, 106 (2020)
An artificial intelligence-aided virtual screening recipe for two-dimensional materials discovery
Journal of Energy Chemistry 50, 307 (2020)
Surface charging activated mechanism change: A computational study of O, CO, and CO2interactions on Ag electrodes
AqSolDB, a curated reference set of aqueous solubility and 2D descriptors for a diverse set of compounds