RedDB, a computational database of electroactive molecules for aqueous redox flow batteries
High-throughput computational screening of cubic perovskites for solid oxide fuel cell cathodes
OPTIMADE: an API for exchanging materials data
Applied Surface Science (2021 – just accepted)
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