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

DOI

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 the two phase, bulk and pore systems.

Identifier
DOI https://doi.org/10.18419/darus-1138
Related Identifier https://doi.org/10.1002/cctc.202001596
Metadata Access https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/darus-1138
Provenance
Creator Kobayashi, Takeshi ORCID logo; Kraus, Hamzeh ORCID logo; Hansen, Niels ORCID logo; Fyta, Maria ORCID logo
Publisher DaRUS
Contributor Kobayashi, Takeshi
Publication Year 2021
Funding Reference Deutsche Forschungsgemeinschaft 358283783 - SFB 1333
Rights CC BY 4.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/licenses/by/4.0
OpenAccess true
Contact Kobayashi, Takeshi (University of Stuttgart)
Representation
Resource Type Input files for molecular dynamics simulations with GROMACS and input and output files with ORCA.; Dataset
Format application/octet-stream; application/vnd.shana.informed.formtemplate; text/plain; chemical/x-gamess-input; application/x-aportisdoc; chemical/x-xyz; text/x-fixed-field
Size 38697; 3519; 33887; 879; 12388; 29902579; 7429; 5564; 4541688; 5936; 7639; 4; 250977; 160766; 2722050; 7358; 103; 11881; 240671; 68856; 874; 6233; 3078; 2034; 2360; 568; 1025412; 251356956; 2364; 556; 3344328; 2563804328; 6021819; 2522; 18850; 801; 260198264; 1416
Version 1.0
Discipline Chemistry; Natural Sciences; Physics