000K  utf8
1100  2025$c2025-04-15
1500  eng
2051  10.57892/100-113
3000  Buttenschön, Sönke
3010  Pehlke, Eckhard
4209  This repository contains input and output data for density-functional simulations (as obtained by Quantum ESPRESSO) and Monte Carlo (MC) simulation data, as well as the MC software used to create them, for the scientific paper C. Yang, R. Amirbeigiarab, S. Buttenschön, E. Pehlke, O. M. Magnussen, Angew. Chem. Int. Ed. 64, e202419390 (2025). (https://doi.org/10.1002/anie.202419390)
4950  https://doi.org/10.57892/100-113$xR$3Volltext$534
4961  https://opendata.uni-kiel.de/receive/fdr_mods_00000113
5051  530