“…However, a universal theoretical approach toward computational catalysis with generally applicable algorithms is not available. This can be a handicap for practical applications, especially in view of the growing field of experimental catalysis with increasingly complex catalyst structures such as metalorganic frameworks [34][35][36][37], single-atom catalysts [38][39][40], supported nanoparticles [41], supported organometallic catalysts [42][43][44][45], binary catalysts [46], encapsulated catalysts [47][48][49][50], self-assembling nanostructures [51,52], nanozymes [53], protein nanocages [54], nucleic-acid catalysts [55], and artificial (metallo)enzymes [56][57][58][59].…”