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 38 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.
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.
md_IL_cat_2.mdp
Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'
Unknown - 2.3 KB - MD5: b14f51165a4cd16bfbe5ebcd268688d5
Simulation parameter file of the production step of the IL cat system in .mdp format.
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