DFT data, MC data and MC software for "Non-Monotonic Variation of Potential-Dependent Surface Diffusion at Electrochemical Interfaces in the Presence of Coadsorbates"

10.57892/100-113Buttenschön, SönkeSönkeButtenschön0009-0005-2751-5156Kiel University, Institute of Theoretical Physics and AstrophysicsPehlke, EckhardEckhardPehlkeKiel University, Institute of Theoretical Physics and AstrophysicsDFT data, MC data and MC software for "Non-Monotonic Variation of Potential-Dependent Surface Diffusion at Electrochemical Interfaces in the Presence of Coadsorbates"Kiel University2025530Kiel University2025-04-15enresearch_datahttps://opendata.uni-kiel.de/receive/fdr_mods_00000113fdr_mods_00000113https://opendata.uni-kiel.de/receive/fdr_mods_00000113?XSL.Transformer=modsODC-By 1.0 - Attribution LicenseThis 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. Buttenschön, E. Pehlke, O. M. Magnussen, Angew. Chem. Int. Ed. 64, e202419390 (2025). (https://doi.org/10.1002/anie.202419390)