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

ORCID
0009-0005-2751-5156
Affiliation
Kiel University, Institute of Theoretical Physics and Astrophysics
Buttenschön, Sönke;
Affiliation
Kiel University, Institute of Theoretical Physics and Astrophysics
Pehlke, Eckhard

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)

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Rights

Rights Note: Sönke Buttenschön

Use and reproduction:
ODC-By 1.0 - Attribution License