A multiscale computational framework to accelerate the discovery of quinone-based electroactive compounds for energy storage
Nature Partner Journal Computational Materials (2020, accepted)
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
Nature Scientific Data 6, 143 (2019)
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.