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Subject: Chemistry Funding Information Identifier: 358283783 - SFB 1333 Data Generation: Simulation

21 to 25 of 25 Results

Publication data of C1 group for: Quantitative Distinction between Noble Metals Located in Mesopores from those on the external Surface Sep 30, 2021 - SFB 1333 C1 - Dyballa group, ITC Rieg, Carolin, 2021, "Publication data of C1 group for: Quantitative Distinction between Noble Metals Located in Mesopores from those on the external Surface", https://doi.org/10.18419/darus-2119, DaRUS, V1 All primary data files of measurements and processed data of the journal article mentioned under related publications from Dyballa group can be found here. Data from collaborating groups, especially the Kästner (C4) and the Schmitz group (C3), can be found in the same dataset. Th...
Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' Sep 14, 2021 - Molecular Simulation Kraus, Hamzeh; Hansen, Niels, 2021, "Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'", https://doi.org/10.18419/darus-1752, DaRUS, V1 This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files (directory Mdp) are provided for four simulations - a 2.5 nm pore with one catalyst molecule, a 2.5 nm pore with two catalyst...
Computational data and NMR characterization data for "Rotational barriers of carbamate‐protected amine crosslinkers for hydrogels: A combined experimental and computational study" May 4, 2021 - SFB 1333 B3 - Laschat group, IOC Schädel, Nicole, 2021, "Computational data and NMR characterization data for "Rotational barriers of carbamate‐protected amine crosslinkers for hydrogels: A combined experimental and computational study"", https://doi.org/10.18419/darus-1803, DaRUS, V1, UNF:6:5F+vcHTYWzP6WFxNfehFGQ== [fileUNF] This dataset includes the calculated energy barriers of the C‐N‐C‐O bond rotation in dependency of the angle (Computational Results) as well as the NMR spectra of all investigated compounds (NMR data).
Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects' Apr 29, 2021 - Molecular Simulation Kobayashi, Takeshi; Kraus, Hamzeh; Hansen, Niels; Fyta, Maria, 2021, "Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'", https://doi.org/10.18419/darus-1138, DaRUS, V1 This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files are provided for the simulations discussed in the paper. The data of the final NVT production simulation run are stored for t...
Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization' Mar 20, 2020 - Molecular Simulation Kraus, Hamzeh; Rybka, Julia, 2019, "Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'", https://doi.org/10.18419/darus-477, DaRUS, V2 This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology and simulation parameter-files are provided for two simulations - an unmodified pore with a silanol surface and a modified pore with an unpolar DMDMS surface...

Publication data of C1 group for: Quantitative Distinction between Noble Metals Located in Mesopores from those on the external Surface

Sep 30, 2021 - SFB 1333 C1 - Dyballa group, ITC

Rieg, Carolin, 2021, "Publication data of C1 group for: Quantitative Distinction between Noble Metals Located in Mesopores from those on the external Surface", https://doi.org/10.18419/darus-2119, DaRUS, V1

All primary data files of measurements and processed data of the journal article mentioned under related publications from Dyballa group can be found here. Data from collaborating groups, especially the Kästner (C4) and the Schmitz group (C3), can be found in the same dataset. Th...

Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'

Sep 14, 2021 - Molecular Simulation

Kraus, Hamzeh; Hansen, Niels, 2021, "Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'", https://doi.org/10.18419/darus-1752, DaRUS, V1

This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files (directory Mdp) are provided for four simulations - a 2.5 nm pore with one catalyst molecule, a 2.5 nm pore with two catalyst...

Computational data and NMR characterization data for "Rotational barriers of carbamate‐protected amine crosslinkers for hydrogels: A combined experimental and computational study"

May 4, 2021 - SFB 1333 B3 - Laschat group, IOC

Schädel, Nicole, 2021, "Computational data and NMR characterization data for "Rotational barriers of carbamate‐protected amine crosslinkers for hydrogels: A combined experimental and computational study"", https://doi.org/10.18419/darus-1803, DaRUS, V1, UNF:6:5F+vcHTYWzP6WFxNfehFGQ== [fileUNF]

This dataset includes the calculated energy barriers of the C‐N‐C‐O bond rotation in dependency of the angle (Computational Results) as well as the NMR spectra of all investigated compounds (NMR data).

Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'

Apr 29, 2021 - Molecular Simulation

Kobayashi, Takeshi; Kraus, Hamzeh; Hansen, Niels; Fyta, Maria, 2021, "Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'", https://doi.org/10.18419/darus-1138, DaRUS, V1

This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files are provided for the simulations discussed in the paper. The data of the final NVT production simulation run are stored for t...

Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'

Mar 20, 2020 - Molecular Simulation

Kraus, Hamzeh; Rybka, Julia, 2019, "Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'", https://doi.org/10.18419/darus-477, DaRUS, V2

This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology and simulation parameter-files are provided for two simulations - an unmodified pore with a silanol surface and a modified pore with an unpolar DMDMS surface...

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