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

Research areaChemistry and Materials Science and Technology
TitleComputing Free Energies of Hydroxylated Silica Nanoclusters: Forcefield versus Density Functional Calculations
Publication TypeJournal Article
Publication year2017
AuthorsEscatllar, AMacia, Ugliengo, P, Bromley, ST
JournalInorganics
Volume5
Number3
DOI10.3390/inorganics5030041