SFB 1333 C6 - Holm 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 35 Results

Replication data of C6 group for: "Disentanglement of surface and confinement effects for diene metathesis in mesoporous confinement" Dec 22, 2023 Tischler, Ingo; Schlaich, Alexander; Holm, Christian, 2023, "Replication data of C6 group for: "Disentanglement of surface and confinement effects for diene metathesis in mesoporous confinement"", https://doi.org/10.18419/darus-3642, DaRUS, V1 The simulation scripts and the simulation data of the journal article mentioned under related publications from C6 group can be found here. The data is structured according to figures and schemes in the research article and contains the following data types: compressed (tar) text...
analyse.py Dec 22, 2023 - Replication data of C6 group for: "Disentanglement of surface and confinement effects for diene metathesis in mesoporous confinement" Python Source Code - 16.4 KB - MD5: 75528c32f447f4c2ee1c19e59225bd9e Calculates the selectivity from the simulation data
collision_detection_patch.patch Dec 22, 2023 - Replication data of C6 group for: "Disentanglement of surface and confinement effects for diene metathesis in mesoporous confinement" text/x-patch - 1.3 KB - MD5: f46b843312064516115979b0e5bd99a8 Patch to adjust the collision detection
condor_script.cmd Dec 22, 2023 - Replication data of C6 group for: "Disentanglement of surface and confinement effects for diene metathesis in mesoporous confinement" Unknown - 143.7 KB - MD5: 4595d91ab86d4f62e1ad22dca4680f6c Condorscript to run the simulations
density_distribution.py Dec 22, 2023 - Replication data of C6 group for: "Disentanglement of surface and confinement effects for diene metathesis in mesoporous confinement" Python Source Code - 13.5 KB - MD5: 03da318fe349a2b0ecf40a21181fc33f Calculates the density distribution from the simulation data
poly_react_gcmc.py Dec 22, 2023 - Replication data of C6 group for: "Disentanglement of surface and confinement effects for diene metathesis in mesoporous confinement" Python Source Code - 63.2 KB - MD5: 8c2de977dfebeafabb492c7ec5707d2f simulation script
pore_KG.tar.gz Dec 22, 2023 - Replication data of C6 group for: "Disentanglement of surface and confinement effects for diene metathesis in mesoporous confinement" Gzip Archive - 1.6 GB - MD5: ee6e9b1130fb5172dbe5d8d29ab1341b Compressed simulation data and simulation checkpoints
readme.txt Dec 22, 2023 - Replication data of C6 group for: "Disentanglement of surface and confinement effects for diene metathesis in mesoporous confinement" Plain Text - 1.3 KB - MD5: dd479ad50658b8a4997ee48a154e01eb Readme file
Publication data for: "The presence of a wall enhances the probability for ring-closing metathesis: insights from classical polymer theory and atomistic simulations - data from C6 group" Jul 20, 2022 Tischler, Ingo; Holm, Christian; Schlaich, Alexander, 2022, "Publication data for: "The presence of a wall enhances the probability for ring-closing metathesis: insights from classical polymer theory and atomistic simulations - data from C6 group"", https://doi.org/10.18419/darus-1371, DaRUS, V1 All primary data files and processed data of the journal article from C6 group. It contains the simulation and analysis scripts, the ESPResSo commit and a patch to it, with which the data was produced.
ana.py Jul 20, 2022 - Publication data for: "The presence of a wall enhances the probability for ring-closing metathesis: insights from classical polymer theory and atomistic simulations - data from C6 group" Python Source Code - 4.0 KB - MD5: 28fccaf3a93f62ff3ac4528afacf4d68 Analysis script to process the trajectories to gather the end to end distance distribution.

Replication data of C6 group for: "Disentanglement of surface and confinement effects for diene metathesis in mesoporous confinement"

Dec 22, 2023

Tischler, Ingo; Schlaich, Alexander; Holm, Christian, 2023, "Replication data of C6 group for: "Disentanglement of surface and confinement effects for diene metathesis in mesoporous confinement"", https://doi.org/10.18419/darus-3642, DaRUS, V1

The simulation scripts and the simulation data of the journal article mentioned under related publications from C6 group can be found here. The data is structured according to figures and schemes in the research article and contains the following data types: compressed (tar) text...

analyse.py

Dec 22, 2023 - Replication data of C6 group for: "Disentanglement of surface and confinement effects for diene metathesis in mesoporous confinement"

Python Source Code - 16.4 KB -

Calculates the selectivity from the simulation data

collision_detection_patch.patch

Dec 22, 2023 - Replication data of C6 group for: "Disentanglement of surface and confinement effects for diene metathesis in mesoporous confinement"

text/x-patch - 1.3 KB -

Patch to adjust the collision detection

condor_script.cmd

Dec 22, 2023 - Replication data of C6 group for: "Disentanglement of surface and confinement effects for diene metathesis in mesoporous confinement"

Unknown - 143.7 KB -

Condorscript to run the simulations

density_distribution.py

Dec 22, 2023 - Replication data of C6 group for: "Disentanglement of surface and confinement effects for diene metathesis in mesoporous confinement"

Python Source Code - 13.5 KB -

Calculates the density distribution from the simulation data

poly_react_gcmc.py

Dec 22, 2023 - Replication data of C6 group for: "Disentanglement of surface and confinement effects for diene metathesis in mesoporous confinement"

Python Source Code - 63.2 KB -

simulation script

pore_KG.tar.gz

Dec 22, 2023 - Replication data of C6 group for: "Disentanglement of surface and confinement effects for diene metathesis in mesoporous confinement"

Gzip Archive - 1.6 GB -

Compressed simulation data and simulation checkpoints

readme.txt

Dec 22, 2023 - Replication data of C6 group for: "Disentanglement of surface and confinement effects for diene metathesis in mesoporous confinement"

Plain Text - 1.3 KB -

Readme file

Publication data for: "The presence of a wall enhances the probability for ring-closing metathesis: insights from classical polymer theory and atomistic simulations - data from C6 group"

Jul 20, 2022

Tischler, Ingo; Holm, Christian; Schlaich, Alexander, 2022, "Publication data for: "The presence of a wall enhances the probability for ring-closing metathesis: insights from classical polymer theory and atomistic simulations - data from C6 group"", https://doi.org/10.18419/darus-1371, DaRUS, V1

All primary data files and processed data of the journal article from C6 group. It contains the simulation and analysis scripts, the ESPResSo commit and a patch to it, with which the data was produced.

ana.py

Jul 20, 2022 - Publication data for: "The presence of a wall enhances the probability for ring-closing metathesis: insights from classical polymer theory and atomistic simulations - data from C6 group"

Python Source Code - 4.0 KB -

Analysis script to process the trajectories to gather the end to end distance distribution.

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