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Apr 23, 2025 - SFB 1333 - Pluhackova Group, SimTech
Kolin, Sofia; Pluhackova, Kristyna, 2025, "Supplementary Information to "Linker-Cluster Cooperativity in Confinement of Proline- Functionalized Zr-Based Metal-Organic Frameworks and its Effect on the Organocatalytic Aldol Reaction"", https://doi.org/10.18419/DARUS-4834, DaRUS, V1
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. |
Gzip Archive - 8.5 MB -
MD5: fbb38a174be35650df9f4d7a0ff9585a
GROMACS simulation files (topologies, index, mdp and itp files) as well as structures of the individual systems studied. |
Apr 14, 2025 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF
Altus, Kristof; Shi, Yiping; Probst, Patrick; Heaton, Jack Harry; Gyton, Matthew; Lari, Leonardo; Buchmeiser, Michael; Dyer, Philip; Weller, Andrew, 2025, "Replication data of Buchmeiser group for: "Room Temperature Ethene to Propene (ETP) Tandem Catalysis using Single Crystalline Solid-State Molecular Pre-Catalysts"", https://doi.org/10.18419/DARUS-4762, DaRUS, V1, UNF:6:HJDnGFkI2XGMd/er6VApXQ== [fileUNF]
NMR data for the complex 3[BArF4] from the paper as well as a cross metathesis product are reported, as this was our share of the paper. all data are deposited as csv and therefore should be machine readable. |
Tabular Data - 1.0 MB - 1 Variables, 51008 Observations - UNF:6:PqoRcUx5PuZdfud7oEcQdw==
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Tabular Data - 1.1 MB - 1 Variables, 52436 Observations - UNF:6:Lx3GRL1e9uAHfpvl8bm5Tw==
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Tabular Data - 945.1 KB - 1 Variables, 44482 Observations - UNF:6:wmto1O7na1FLffcfhaQcyg==
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Tabular Data - 708.4 KB - 1 Variables, 33765 Observations - UNF:6:66n2cuQU4v5Jgd68GeN6zA==
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