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Metal oxide nanoparticles functionalized by organic molecules are important building blocks for nanocomposites. Here, the authors study the adsorption of oleic acid on magnetite (001) and (111) surfaces experimentally by SXRD, LEED, FT-IRRAS and XRR, and employ a molecular dynamics force field specifically developed for magnetite/organic interfaces to determine molecular adsorption geometries, coverages, layer thicknesses and adsorption-induced structural changes in the substrate.