npm 22 uu 4500 fdr_mods_00000113 10.57892/100-113 doi fdr_mods_00000113 ger DE-601 rda eng 2025-04-01 530 sdnb Buttenschön, Sönke Author aut Kiel University, Institute of Theoretical Physics and Astrophysics DFT data, MC data and MC software for "Non-Monotonic Variation of Potential-Dependent Surface Diffusion at Electrochemical Interfaces in the Presence of Coadsorbates" Buttenschön, Sönke;Pehlke, Eckhard (2025-04-01) 2025-04-15 mixed material zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier 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. 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) database Pehlke, Eckhard Prof. Dr. Author aut Kiel University, Institute of Theoretical Physics and Astrophysics Faculties Faculty of Mathematics and Natural Sciences host institution his https://opendata.uni-kiel.de/receive/fdr_mods_00000113 object in context https://opendata.uni-kiel.de/servlets/MCRFileNodeServlet/fdr_derivate_00000119/MC_and_DFT_simulation_data.tar.gz raw object https://opendata.uni-kiel.de/rsc/thumbnail/fdr_mods_00000113.png preview https://opendata.uni-kiel.de/receive/fdr_mods_00000113 uri