Järvi, T.T.T.T.JärviDuin, A.C.T. vanA.C.T. vanDuinNordlund, K.K.NordlundGoddard, W.A.W.A.Goddard2022-03-042022-03-042011https://publica.fraunhofer.de/handle/publica/22628310.1021/jp201496xWe present fully reactive interatomic potentials for systems containing gold, sulfur, carbon, and hydrogen, employing the ReaxFF formalism. The potential is designed especially for simulating gold-thiol systems and has been used for studying cluster deposition on self-assembled monolayers. Additionally, a large number of density functional theory calculations are reported, including molecules containing the aforementioned elements and adsorption energetics of molecules and atoms on gold.en620541journal article