SFB 1333 "Molecular heterogeneous catalysis in confined geometries"

All primary data files of published research from CRC 1333, e.g. from journal articles.

SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF

SFB 1333 C1 - Dyballa group, ITC

SFB 1333 C5 - Groß/ Hansen group, ITT

SFB 1333 C4 - Kästner group, ITheoC

SFB 1333 A4 - Traa group, ITC

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211 to 220 of 18,200 Results

tmp2.txt Feb 14, 2025 - Supplementary material for "Influence of water content on thermophysical properties of aqueous glyceline solutions predicted by molecular dynamics simulations" Plain Text - 999 B - MD5: 103b3e021347bf40385b2d99433783d7
tmp.dat Feb 14, 2025 - Supplementary material for "Influence of water content on thermophysical properties of aqueous glyceline solutions predicted by molecular dynamics simulations" Fixed Field Text Data - 1.6 KB - MD5: 092774f848b325fcbc024ec72b917771
tmp.txt Feb 14, 2025 - Supplementary material for "Influence of water content on thermophysical properties of aqueous glyceline solutions predicted by molecular dynamics simulations" Plain Text - 1.8 KB - MD5: 62ce5284249c174954c7b004348a5604
topology_C3.top Feb 14, 2025 - Supplementary material for "Influence of water content on thermophysical properties of aqueous glyceline solutions predicted by molecular dynamics simulations" Unknown - 2.6 KB - MD5: abb12427b0ec94c4e347c668654a6d0d
urea.itp Feb 14, 2025 - Supplementary material for "Influence of water content on thermophysical properties of aqueous glyceline solutions predicted by molecular dynamics simulations" application/vnd.shana.informed.formtemplate - 1.2 KB - MD5: 961b60292b8668e4649b4f257086200e
Supplementary Information to "Molecular determinants of solvent nanoseparation by nanoporous carbon materials" Feb 7, 2025 - SFB 1333 - Pluhackova Group, SimTech Kolin, Sofia; Marquardt, Moritz G.; Fläschner, Gotthold; Naumann, Stefan; Pluhackova, Kristyna, 2025, "Supplementary Information to "Molecular determinants of solvent nanoseparation by nanoporous carbon materials"", https://doi.org/10.18419/DARUS-4740, DaRUS, V2 Files and structures for performing and analysing coarse-grained molecular dynamics simulations of solvent diffusion through nanoporous carbon materials.
analysis.tar.gz Feb 7, 2025 - Supplementary Information to "Molecular determinants of solvent nanoseparation by nanoporous carbon materials" Gzip Archive - 2.4 MB - MD5: 3d7fda4ab58d38397eab99173e66054b Analysis scripts and jupyter notebooks
itp_files.tar.gz Feb 7, 2025 - Supplementary Information to "Molecular determinants of solvent nanoseparation by nanoporous carbon materials" Gzip Archive - 15.3 MB - MD5: 83ce7b9c0983db969665945ba94c49ee itp files common to multiple simulations. For completeness this folder also includes the files martini_v.3.0.0.itp and martini_v3.0.0_solvents.itp from the standard martini repository https://github.com/marrink-lab/martini-forcefields/tree/main/martini_forcefields/regular/v3.0.0/gmx_files Please cite PCT Souza, et al., Nat. Methods, 2021. DOI: 10....
markov_model.tar.gz Feb 7, 2025 - Supplementary Information to "Molecular determinants of solvent nanoseparation by nanoporous carbon materials" Gzip Archive - 3.7 MB - MD5: f12cd83220d5a372c0c3e5adcbfb8edd jupyter notebook and input files for the developed markov model describing the first passage times through a cubic material
material_builder.tar.gz Feb 7, 2025 - Supplementary Information to "Molecular determinants of solvent nanoseparation by nanoporous carbon materials" Gzip Archive - 15.4 MB - MD5: 54a5d1fe38249b8b434c3ee00bfbf4f4

tmp2.txt

Feb 14, 2025 - Supplementary material for "Influence of water content on thermophysical properties of aqueous glyceline solutions predicted by molecular dynamics simulations"

Plain Text - 999 B -

tmp.dat

Feb 14, 2025 - Supplementary material for "Influence of water content on thermophysical properties of aqueous glyceline solutions predicted by molecular dynamics simulations"

Fixed Field Text Data - 1.6 KB -

tmp.txt

Feb 14, 2025 - Supplementary material for "Influence of water content on thermophysical properties of aqueous glyceline solutions predicted by molecular dynamics simulations"

Plain Text - 1.8 KB -

topology_C3.top

Feb 14, 2025 - Supplementary material for "Influence of water content on thermophysical properties of aqueous glyceline solutions predicted by molecular dynamics simulations"

Unknown - 2.6 KB -

urea.itp

Feb 14, 2025 - Supplementary material for "Influence of water content on thermophysical properties of aqueous glyceline solutions predicted by molecular dynamics simulations"

application/vnd.shana.informed.formtemplate - 1.2 KB -

Supplementary Information to "Molecular determinants of solvent nanoseparation by nanoporous carbon materials"

Feb 7, 2025 - SFB 1333 - Pluhackova Group, SimTech

Kolin, Sofia; Marquardt, Moritz G.; Fläschner, Gotthold; Naumann, Stefan; Pluhackova, Kristyna, 2025, "Supplementary Information to "Molecular determinants of solvent nanoseparation by nanoporous carbon materials"", https://doi.org/10.18419/DARUS-4740, DaRUS, V2

Files and structures for performing and analysing coarse-grained molecular dynamics simulations of solvent diffusion through nanoporous carbon materials.

analysis.tar.gz

Feb 7, 2025 - Supplementary Information to "Molecular determinants of solvent nanoseparation by nanoporous carbon materials"

Gzip Archive - 2.4 MB -

Analysis scripts and jupyter notebooks

itp_files.tar.gz

Feb 7, 2025 - Supplementary Information to "Molecular determinants of solvent nanoseparation by nanoporous carbon materials"

Gzip Archive - 15.3 MB -

itp files common to multiple simulations. For completeness this folder also includes the files martini_v.3.0.0.itp and martini_v3.0.0_solvents.itp from the standard martini repository https://github.com/marrink-lab/martini-forcefields/tree/main/martini_forcefields/regular/v3.0.0/gmx_files Please cite PCT Souza, et al., Nat. Methods, 2021. DOI: 10....

markov_model.tar.gz

Feb 7, 2025 - Supplementary Information to "Molecular determinants of solvent nanoseparation by nanoporous carbon materials"

Gzip Archive - 3.7 MB -

jupyter notebook and input files for the developed markov model describing the first passage times through a cubic material

material_builder.tar.gz

Feb 7, 2025 - Supplementary Information to "Molecular determinants of solvent nanoseparation by nanoporous carbon materials"

Gzip Archive - 15.4 MB -

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