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31 to 40 of 276 Results
Molecular simulation scripts for slit nanopores with tunable hydrophilicity
Oct 11, 2023 - NMR insights into nanoconfined water using the surface exchange model
Gravelle, Simon, 2023, "Molecular simulation scripts for slit nanopores with tunable hydrophilicity", https://doi.org/10.18419/darus-3732, DaRUS, V1
GROMACS molecular simulation input files for slit nanopores filled with liquid water. Initial configuration can be generated using the Python script build_system.py. Use the bash script run_gmx.sh to run GROMACS. See the README.md file.
Replication Data for Neutral and Cationic Molybdenum Imido Alkylidene Cyclic Alkyl Amino Carbene (CAAC) Complexes for Olefin Metathesis
Oct 5, 2023 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF
Kundu, Koushani; Buchmeiser, Michael, 2023, "Replication Data for Neutral and Cationic Molybdenum Imido Alkylidene Cyclic Alkyl Amino Carbene (CAAC) Complexes for Olefin Metathesis", https://doi.org/10.18419/darus-3697, DaRUS, V1
The files include the NMR data of the novel complexes and cif files of the single crystal X-ray structure of selected structures. Experimental details could be found in the supporting information of the related paper
Data from Bill group for "Imaging the Permeability and Passivation Susceptibility of SiO2 Nanosphere-Based Mesoporous Supports for Molecular Heterogeneous Catalysis Under Confinement"
Data from Bill group for "Imaging the Permeability and Passivation Susceptibility of SiO2 Nanosphere-Based Mesoporous Supports for Molecular Heterogeneous Catalysis Under Confinement"
Oct 5, 2023 - SFB 1333 A5 - Bill group, IMW
Kousik, Shravan R., 2023, "Data from Bill group for "Imaging the Permeability and Passivation Susceptibility of SiO2 Nanosphere-Based Mesoporous Supports for Molecular Heterogeneous Catalysis Under Confinement"", https://doi.org/10.18419/darus-3312, DaRUS, V1, UNF:6:CUS1u5MtcyPbcyvMcJetJw== [fileUNF]
This dataset contains files in relation to the figures appearing in the journal article and supporting information. Experimental schemes, Confocal Laser Scanning Microscopy (CLSM), Transmission Electron Microscopy (TEM) images and physisorption data are provided. The labeling use...
Replication data of Buchmeiser group for: "Ligand Variations in Neutral and Cationic Molybdenum Alkylidyne NHC Catalysts"
Oct 4, 2023 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF
Groos, Jonas; Koy, Maximilian; Musso, Janis; Neuwirt, Michael; Pham, Thao; Hauser, Philipp Manuel; Frey, Wolfgang; Buchmeiser, Michael, 2023, "Replication data of Buchmeiser group for: "Ligand Variations in Neutral and Cationic Molybdenum Alkylidyne NHC Catalysts"", https://doi.org/10.18419/darus-3701, 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...
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...
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