Empowering hydrogen storage properties of haeckelite monolayers via metal atom functionalization
Pushing the limits of solubility prediction via quality-oriented data selection
A quantitative evaluation of computational methods to accelerate the study of alloxazine-derived electroactive compounds for energy storage
Nature Scientific Reports 10, 22149 (2020)
Comparison of computational chemistry methods for the discovery of quinone-based electroactive compounds for energy storage
Nature Partner Journal 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