Comparison of computational chemistry methods for the discovery of quinone-based electroactive compounds for energy storage
An artificial intelligence-aided virtual screening recipe for two-dimensional materials discovery
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
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.