*3.1. Density Functional Theory Studies (DFTs)*

Quickly calculating physicochemical properties of atoms, bonds and molecules is necessary to process thousands or millions of structures in data mining investigations. Calculations in quantum chemistry based on ab initio and density functional theory (DFT) yield increasingly reliable assessments of many characteristics [55]. The B3LYP hybrid functional is likely the most popular DFT functional, and its cost-effectiveness has been widely acknowledged. Nonetheless, DFT computations are still too computationally expensive to be conducted on single workstations or tiny clusters in less than a few hours [56].
