
Nature Catalysis 5, 222 (2022)
Potassium hydride-intercalated graphite as an efficient heterogeneous catalyst for ammonia synthesis

ChemPlot, a Python library for chemical space visualization

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

Energy Storage Materials 47, 167 (2022)
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

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

A computational approach for high-throughput virtual screening of organic electroactive compounds for aqueous redox flow batteries

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