SFB 1333 C6 - Fyta group, ICP

In this dataverse you can find all research data related to publications of the group generated within the context of CRC 1333.

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1 to 10 of 39 Results

tf.itp Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects' application/vnd.shana.informed.formtemplate - 1.4 KB - MD5: f5c407b3e632e7e36230d80e366e8a30 Topology file of an Otf molecule in .itp format.
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...
md_pore_red.itp Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects' application/vnd.shana.informed.formtemplate - 18.4 KB - MD5: da1751799d6991600daf12c96fdcc251 Reduced charge parameter file for the Ru-catalyst in the pore simulation in .itp format.
md_pore.xtc Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects' Unknown - 248.1 MB - MD5: 48f60ad8025d907edaae10e9103f4ac6 Compressed trajectory file of the pore system in .xtc format.
md_pore.top Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects' Unknown - 801 B - MD5: 23bc0b63281ff16e1dde48ee2e2a2c06 Main topology file of the pore system in .top format.
md_pore.mdp Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects' Unknown - 2.5 KB - MD5: 1f1b5bb5845f933c634681351f979436 Simulation parameter file of the production step of the pore system in .mdp format.
md_pore.gro Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects' Unknown - 5.7 MB - MD5: dccd8f289120b15392d4d9ad13d48ce4 Cartesian coordinates of the pore simulation in .gro format.
md_IL_cat_2.xtc Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects' Unknown - 2.4 GB - MD5: af451a00aec7e979ce53fca49636c751 Compressed trajectory file of the IL cat bulk system in .xtc format.
md_IL_cat_2.tpr Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects' Unknown - 3.2 MB - MD5: ea6e98ef7c20d4b804de2ec77ebd7d34 Gromacs binary input file of the IL cat simulation in .tpr format.
md_IL_cat_2.top Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects' Unknown - 556 B - MD5: f1dac4afb84f55a18968cae6dc3d102f Main topology file of the IL cat system in .top format.

tf.itp

Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'

application/vnd.shana.informed.formtemplate - 1.4 KB -

Topology file of an Otf molecule in .itp format.

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...

md_pore_red.itp

Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'

application/vnd.shana.informed.formtemplate - 18.4 KB -

Reduced charge parameter file for the Ru-catalyst in the pore simulation in .itp format.

md_pore.xtc

Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'

Unknown - 248.1 MB -

Compressed trajectory file of the pore system in .xtc format.

md_pore.top

Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'

Unknown - 801 B -

Main topology file of the pore system in .top format.