ME-MKM codes and associated files
Dataset Description |
These codes implement the master equation microkinetic modeling (ME-MKM) calculations of Adams et al. (J. Phys. Chem. C 2025, 129, 15, 7285–7294), as well as the automatic derivatives for activation energies and reaction orders in their follow-up work (in review). |
Subject |
Physical Sciences |
Keywords |
Microkinetic model; master equation; periodic tiling; catalysis; adsorption; |
License |
CC BY |
Funder |
U.S. National Science Foundation (NSF)-Grant:NSF CBET EAGER Award 24-28198 |
Corresponding Creator |
Baron Peters |
Downloaded |
104 times |
| Version | DOI | Comment | Publication Date |
|---|---|---|---|
| 1 | 10.13012/B2IDB-4392630_V1 | 2025-08-17 |
Contact the Research Data Service for help interpreting this log.
| Dataset | update: {"version_comment"=>[nil, ""], "subject"=>[nil, "Physical Sciences"], "external_files_link"=>[nil, ""], "external_files_note"=>[nil, ""]} | 2025-09-08T18:37:47Z |
| RelatedMaterial | destroy: {"material_type"=>"Article", "availability"=>nil, "link"=>"doi.org/10.1021/acs.jpcc.5c01655", "uri"=>nil, "uri_type"=>nil, "citation"=>"K. Adams, J. Ge, B. Peters, J. Phys. Chem. C 2025, 129, 15, 7285–7294", "dataset_id"=>3037, "selected_type"=>"Article", "datacite_list"=>nil, "note"=>nil, "feature"=>nil} | 2025-08-27T19:48:10Z |