All primary data files of published research from CRC 1333, e.g. from journal articles.
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201 to 210 of 18,063 Results
tip4p.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: de917ce206630a5f09b39ee1dbc647f4
tip5p.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 - 1.8 KB - MD5: 056793ff592c2e394d6144ee0497a07a
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
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
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