@Misc{fdr_mods_00000113,
  author = 	{Buttensch{\"o}n, S{\"o}nke
		and Pehlke, Eckhard},
  title = 	{DFT data, MC data and MC software for "Non-Monotonic Variation of Potential-Dependent Surface Diffusion at Electrochemical Interfaces in the Presence of Coadsorbates"},
  year = 	{2025},
  month = 	{Apr},
  day = 	{15},
  abstract = 	{This repository contains input and output data for density-functional simulations (as obtained by Quantum ESPRESSO) and Monte Carlo (MC) simulation data, as well as the MC software used to create them, for the scientific paper C. Yang, R. Amirbeigiarab, S. Buttensch{\"o}n, E. Pehlke, O. M. Magnussen, Angew. Chem. Int. Ed. 64, e202419390 (2025). (https://doi.org/10.1002/anie.202419390)},
  doi = 	{10.57892/100-113},
  url = 	{https://opendata.uni-kiel.de/receive/fdr_mods_00000113},
  url = 	{https://doi.org/10.57892/100-113},
  file = 	{:https://opendata.uni-kiel.de/servlets/MCRFileNodeServlet/fdr_derivate_00000119/MC_and_DFT_simulation_data.tar.gz:TYPE},
  language = 	{en}
}