41 to 50 of 197 Results
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. |
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. |
Apr 3, 2025 - Institute of Thermodynamics and Thermal Process Engineering
Högler, Marc; Hansen, Niels, 2025, "Supplementary material for ''Ring-Expansion Metathesis Polymerization under Confinement"", https://doi.org/10.18419/DARUS-4537, DaRUS, V1
This dataset contains simulation input files, topologies and coordinate files in GROMACS format accompanying the mentioned publication. With the provided Jupyter notebooks the data can be visualized and also used for further analysis. We recommend viewing the data by choosing the option "tree". |
Mar 13, 2025
Wimmer, Erik J., 2025, "Replication data of Estes group for: "Oxo-Bridged Zr Dimers as Well-defined Models of Oxygen Vacancies on ZrO2"", https://doi.org/10.18419/DARUS-3569, DaRUS, V1
The data is provided for experimental and analysis work done except computational calculations. All primary data files of measurements and processed data of the journal article mentioned under related publications from Estes group can be found here. Data from collaborating groups can be found in a seperate data set. The data is structured according... |
Mar 5, 2025 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF
Kundu, Koushani; Buchmeiser, Michael, 2025, "Replication Data for: Origin of Stereoselectivity in Ring Opening Metathesis Polymerization with Cationic Molybdenum Imido Alkylidene CAAC Complexes", https://doi.org/10.18419/DARUS-4791, DaRUS, V1
This dataset includes the NMR (1H, 19F and 13C) of the novel catalysts used in this article, the single crystal X-ray structure of a catalyst, and the proton NMR of the polymers. |
Feb 14, 2025 - Institute of Thermodynamics and Thermal Process Engineering
Spera, Marcelle; Darouich, Samir; Pleiss, Jürgen; Hansen, Niels, 2025, "Supplementary material for "Influence of water content on thermophysical properties of aqueous glyceline solutions predicted by molecular dynamics simulations"", https://doi.org/10.18419/DARUS-4483, DaRUS, V1
This dataset contains force field files in GROMACS format accompanying the mentioned publication. The topology file is given for one specific composition and can be adapted by changing the number of molecules in the '[ molecules ]' block. The numerical data of all calculated thermophysical properties is provided in the XML-based IUPAC standard for... |
Feb 7, 2025 - SFB 1333 B3 - Laschat group, IOC
Kirchhof, Manuel, 2025, "Replication data of B3 group for "Diethylaluminium Chloride-Mediated Cycloaddition/Conjugate Reduction Sequence towards Imido-Substituted Norbornenes"", https://doi.org/10.18419/DARUS-4745, DaRUS, V1
A Et2AlCl-promoted sequential cycloaddition / conjugate hydrogenation of cyclopentadiene and 4-isopropyl-3-(3-phenylpropioloyl)oxazolidin-2-one resulting in the clean formation of the corresponding norbornene-oxazolidin-2-one is reported. All primary data files of measurements and processed data of the journal article mentioned under related public... |
Feb 3, 2025 - SFB 1333 C4 - Kästner group, ITheoC
Haid, Severin; Kästner, Johannes, 2025, "Replication Data for: Origin of Stereoselectivity in Ring Opening Metathesis Polymerization with Cationic Molybdenum Imido Alkylidene CAAC Complexes", https://doi.org/10.18419/DARUS-4734, DaRUS, V1
In this dataset, all simulation data are listed. That includes all geometry optimizations and preceding CREST calculations for the first monomer along the mechanism described in the referenced paper. The calculations for each system can be found in the directory named after the monomer and the subdirectory named after the catalyst. All structures a... |
Jan 24, 2025 - SFB 1333 A3 - Lotsch group, MPI-FKF
Heck, Fabian; Grunenberg, Lars; Schnabel, Nadine; Heilmaier, Amelie; Sottmann, Thomas; Yao, Liang; Lotsch, Bettina V., 2025, "Replication Data for: Solvothermal Template-Induced Hierarchical Porosity in Covalent Organic Frameworks: A Pathway to Enhanced Diffusivity", https://doi.org/10.18419/DARUS-4732, DaRUS, V1, UNF:6:kRg62d64Phs8P951Y488lA== [fileUNF]
All primary data files of the journal article mentioned can be found here. The data is structured by analysis technique. All files are tagged with the corresponding material. The chronoamperometry (CA) and cyclic voltammetry (CV) data are located in the "Electrochemistry" folder for the corresponding materials. The characterization and catalysis da... |
Jan 16, 2025 - Institute of Thermodynamics and Thermal Process Engineering
Högler, Marc; Kobayashi, Takeshi; Kraus, Hamzeh; Atwi, Boshra; Buchmeiser, Michael; Fyta, Maria; Hansen, Niels, 2025, "Supplementary material for "Influence of Ionic Liquid Film Thickness and Flow Rate on Macrocyclization Efficiency and Selectivity in Supported Ionic Liquid-Liquid Phase Catalysis"", https://doi.org/10.18419/DARUS-4063, DaRUS, V1
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication as well as GC-MS and NMR data. We recommend viewing the data by choosing the option "tree". |
