Supplementary Information to "Linker-Cluster Cooperativity in Confinement of Proline- Functionalized Zr-Based Metal-Organic Frameworks and its Effect on the Organocatalytic Aldol Reaction" - Dataset - B2FIND

Dataset

Supplementary Information to "Linker-Cluster Cooperativity in Confinement of Proline- Functionalized Zr-Based Metal-Organic Frameworks and its Effect on the Organocatalytic Aldol Reaction"

DOI

Files and structures for performing all-atom molecular dynamics simulations of UiO-67 and UiO-67-based structures filled with Methanol and reactant and product molecules.

Identifier
DOI	https://doi.org/10.18419/DARUS-4834
Related Identifier	IsSupplementTo https://doi.org/10.1039/D4QI02724H
Metadata Access	https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/DARUS-4834

Provenance
Creator	Kolin, Sofia; Pluhackova, Kristyna
Publisher	DaRUS
Contributor	Pluhackova, Kristyna
Publication Year	2025
Funding Reference	DFG 358283783 - SFB 1333/2 ; DFG EXC 2075 - 390740016 ; 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
Resource Type	Dataset
Format	application/gzip
Size	8929280
Version	1.0
Discipline	Chemistry; Natural Sciences; Physics