Supplementary Information to "Impact of catalyst functionalization, framework defects, and guest loading on nitrobenzene diffusivity in Zr-based metal-organic framework UiO-67 investigated by molecular dynamics and PFG-NMR"

DOI

Files and structures for performing all-atom molecular dynamics simulations of UiO-67 and UiO-67-based structures filled with nitrobenzene.

Identifier
DOI https://doi.org/10.18419/DARUS-5718
Related Identifier IsSupplementTo https://doi.org/10.1021/acs.jpcc.6c03852
Metadata Access https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/DARUS-5718
Provenance
Creator Kolin, Sofia; Shatla, Hassan ORCID logo; Pluhackova, Kristyna ORCID logo
Publisher DaRUS
Contributor Pluhackova, Kristyna
Publication Year 2026
Funding Reference DFG 358283783 - SFB 1333 ; DFG EXC 2075 - 390740016 ; Carl-Zeiss-Stiftung P2021-05-036 ; Erlangen National High Performance Computing Center: MoTrNanoMat ; DFG 440719683
Rights CC BY 4.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/licenses/by/4.0
OpenAccess true
Contact Pluhackova, Kristyna (University of Stuttgart)
Representation
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Version 1.0
Discipline Chemistry; Natural Sciences; Physics