Computing Free Energies of Hydroxylated Silica Nanoclusters: Forcefield versus Density Functional Calculations

Antoni Macià EscatllarPiero UgliengoStefan Bromley2024-08-152024-08-15https://tustorage.ulb.tu-darmstadt.de/handle/tustorage/8687540Computing Free Energies of Hydroxylated Silica Nanoclusters: Forcefield versus Density Functional Calculationspdf