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
International Journal of Hydrogen Energy 44, 16803 (2019)
Hydrogen storage properties of Li-decorated B2S monolayers: A DFT study
Analysis of DFT calculated reaction energies for CO bonding and dissociation on metal alloy surfaces.
Analysis of DFT calculated reaction energies for H2 dissociation on metal alloy surfaces
Analysis of DFT calculated reaction energies for N2 dissociation on metal alloy surfaces
A data-driven approach for the prediction of electronic energy levels of 2D materials