Screener and enumerator with force-field optimization (SEFFO): Algorithm for searching adsorption sites and configurations on 2D materials - Lu, Leran; Cao, Wei; Botella, Romain (Computer physics communications, 2025)
Keywords: 2D materials; Adsorption; Density functional theory; On-the-fly optimization; Selection; Density functional theory; Adsorption; Selection; 2D materials; On-the-fly optimization