Evaluation of computational chemistry methods for predicting redox potentials of quinone-based cathodes for Li-ion 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