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31 to 40 of 268 Results
NMR insights into nanoconfined water using the surface exchange model(Universität Stuttgart)
Oct 1, 2023C01: A Lattice-Boltzmann investigation of two-phase electrolyte flow in porous structures with morphology alterations and tunable interfacial wetting behaviour
Molecular dynamics input scripts for GROMACS, and data analysis scripts in Python.
Replication Data for: Accessibility of Reactants and Neighborhood of Mo Species during Methane Aromatization Uncovered by Operando NAP-XPS and MAS NMR
Sep 29, 2023 - Dyballa Group
Dyballa, Michael, 2023, "Replication Data for: Accessibility of Reactants and Neighborhood of Mo Species during Methane Aromatization Uncovered by Operando NAP-XPS and MAS NMR", https://doi.org/10.18419/darus-3730, DaRUS, V1
Original data (Catalytic measurements, Characterization) of the journal article mentioned under related publications from the Dyballa group can be found here. See File Documentation.txt for a mapping between the figures of the publication and the files in the dataset.
Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'
Sep 21, 2023 - Molecular Simulation
Kraus, Hamzeh; Högler, Marc; Hansen, Niels, 2023, "Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'", https://doi.org/10.18419/darus-3067, DaRUS, V1
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter files are provided for bulk phase simulations as well as for pore simulations with 14 different compounds. The pore simulations are...
Replication Data for: Desilicated ZSM-5 Catalysts: Properties and Ethanol to Aromatics (ETA) Performance
Sep 21, 2023 - Dyballa Group
Dyballa, Michael, 2023, "Replication Data for: Desilicated ZSM-5 Catalysts: Properties and Ethanol to Aromatics (ETA) Performance", https://doi.org/10.18419/darus-3721, DaRUS, V1
Original data (Catalytic measurements, Characterization) of the journal article mentioned under related publications from the Dyballa group can be found here. See File Documentation.txt for a mapping between the figures of the publication and the files in the dataset.
Replication Data of Buchmeiser group for: Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes Confined in Mesoporous Silica: Tuning Transition States Towards Z-Selective Ring-Opening Cross-Metathesis
Sep 15, 2023 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF
Goldstein, Elizabeth L.; Buchmeiser, Michael; Ziegler, Felix; Beurer, Ann-Katrin; Traa, Yvonne; Bruckner, Johanna R., 2023, "Replication Data of Buchmeiser group for: Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes Confined in Mesoporous Silica: Tuning Transition States Towards Z-Selective Ring-Opening Cross-Metathesis", https://doi.org/10.18419/darus-3696, DaRUS, V1
All primary data files of measurements and processed data of the journal article mentioned under related publications from the Buchmeiser group can be found here. The data is structured according to figures and schemes in the research article and contains the following data types...
Replication Data for: Cooperative Lewis Acid-1,2,3-Triazolium-Aryloxide Catalysis: Pyrazolone Addition to Nitroolefins as Entry to Diaminoamides
Replication Data for: Cooperative Lewis Acid-1,2,3-Triazolium-Aryloxide Catalysis: Pyrazolone Addition to Nitroolefins as Entry to Diaminoamides
Sep 14, 2023 - SFB 1333 B6 - Peters group, IOC
Peters, Rene, 2023, "Replication Data for: Cooperative Lewis Acid-1,2,3-Triazolium-Aryloxide Catalysis: Pyrazolone Addition to Nitroolefins as Entry to Diaminoamides", https://doi.org/10.18419/darus-3614, DaRUS, V1
development and optimization of catalysis, mechanistic experiments, synthetic description of ligand and catalyst synthesis, application of catalysts, synthetic use of products, spectroscopic characterization data of all new products, EPR data of complexes, X-ray data, biological...
Data for Surface Immobilized Cu-1,10-Phenanthroline Complexes with α-Aminophosphonate Groups in the 5-Position as Heterogenous Catalysts for Efficient Atom-Transfer Radical Cyclizations
Sep 12, 2023 - Estes Group
Maier, Sarah Eleonore, 2023, "Data for Surface Immobilized Cu-1,10-Phenanthroline Complexes with α-Aminophosphonate Groups in the 5-Position as Heterogenous Catalysts for Efficient Atom-Transfer Radical Cyclizations", https://doi.org/10.18419/darus-3467, DaRUS, V1
The data set contains the NMR data of the new ligands and immobilized catalyst as well as examplary NMR spectra after the catalysis as used for the determination of the yield. Additionally, it contains the UV/Vis data of the free and immobilized ligand and complex, and crystallog...
Replication data of Buchmeiser group for: "Isomers of Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes"
Sep 6, 2023 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF
Elser, Iris; Schowner, Roman; Stöhr, Laura; Herz, Katharina; Benedikter, Mathis; Sen, Suman; Frey, Wolfgang; Wang, Dongren; Buchmeiser, Michael, 2023, "Replication data of Buchmeiser group for: "Isomers of Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes"", https://doi.org/10.18419/darus-3685, DaRUS, V1
All primary data files related to the publication. Procedures, recation conditions and used analytical equipment is discussed in detail in the experimental section or the supporting information of the paper. Novel complexes were examined via nuclear magnetic resonance (NMR) spect...
Replication Data for: A Practical and Robust Zwitterionic Cooperative Lewis Acid/Acetate/Benzimidazolium Catalyst for Direct 1,4-Additions
Replication Data for: A Practical and Robust Zwitterionic Cooperative Lewis Acid/Acetate/Benzimidazolium Catalyst for Direct 1,4-Additions
Aug 31, 2023 - SFB 1333 B6 - Peters group, IOC
Peters, Rene, 2023, "Replication Data for: A Practical and Robust Zwitterionic Cooperative Lewis Acid/Acetate/Benzimidazolium Catalyst for Direct 1,4-Additions", https://doi.org/10.18419/darus-3370, DaRUS, V1
description of synthetic efforts, spectroscopic data of all new compounds, EPR data of catalysts and potential catalytic intermediates, Xray data of reaction products and complexes; for interpretation of data see the manuscript
Replication data of Kästner group for: "Ruthenium-Catalyzed Secondary Amine Formation Studied by Density Functional Theory"
Aug 24, 2023 - SFB 1333 C4 - Kästner group, ITheoC
Hückmann, Lukas; Kästner, Johannes, 2023, "Replication data of Kästner group for: "Ruthenium-Catalyzed Secondary Amine Formation Studied by Density Functional Theory"", https://doi.org/10.18419/darus-3669, DaRUS, V1
In this dataset, all simulation data are listed. That includes all geometry optimized structures as xyz-files and all input-files for the calculations as chm-files. The files are named according to the nomenclature in the publication. Furthermore, the dataset includes a README fi...
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