https://opendata.uni-kiel.de/receive/fdr_mods_00000113 https://opendata.uni-kiel.de/servlets/MCRFileNodeServlet/fdr_derivate_00000119/MC_and_DFT_simulation_data.tar.gz https://opendata.uni-kiel.de/rsc/thumbnail/fdr_mods_00000113.png 2025-04-15 mixed material database DFT data, MC data and MC software for "Non-Monotonic Variation of Potential-Dependent Surface Diffusion at Electrochemical Interfaces in the Presence of Coadsorbates" 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. Buttenschön, E. Pehlke, O. M. Magnussen, Angew. Chem. Int. Ed. 64, e202419390 (2025). (https://doi.org/10.1002/anie.202419390) 10.57892/100-113 en 530 his Host institution aut Author Buttenschön, Sönke 0009-0005-2751-5156 Buttenschön Sönke Kiel University, Institute of Theoretical Physics and Astrophysics Pehlke, Eckhard aut Author Pehlke Prof. Dr. Eckhard Kiel University, Institute of Theoretical Physics and Astrophysics 2025-04-01 Deutsche Forschungsgemeinschaft (DFG) - Projektnummer 504552981 Input and output files of total-energy density-functional theory (DFT) and nudged-elastic-band (NEB) calculations to be used with or obtained from pseudopotential-based plane-wave DFT code Quantum ESPRESSO (see output files for full reference). C++ source code of Monte Carlo (MC) software to calculate grand-canonical expectation values for a lattice-gas model in the context of surface diffusion. Input and output files to be used with or obtained from the MC software. fdr_mods_00000113 https://opendata.uni-kiel.de/receive/fdr_mods_00000113