2026-06-14T01:37:26Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:109 2019-03-11T00:00:00Z openaire_data community-mcarchive

Mace, Amber Barthel, Senja Smit, Berend Mace, Amber Barthel, Senja Smit, Berend 2019-03-11 Data for the case study of TuTraSt on methane diffusion in zeolites, using a standard kinetic Monte Carlo simulation based on the output of our grid analysis. We find that it is accurate, fast, and rigorous without limitations to the geometries of the diffusion tunnels or transition states. application/zip text/plain text/markdown https://doi.org/10.24435/materialscloud:2019.0011/v1 oai:materialscloud.org:109 mcid:2019.0011/v1 eng Materials Cloud https://doi.org/10.5281/zenodo.2586986 https://doi.org/10.1021/acs.jctc.8b01255 https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b01255 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:45-h1 info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode MARVEL TuTraST diffusion methane zeolite transition state theory kinetic monte carlo TuTraST data for methane diffusion in IZA structures info:eu-repo/semantics/other