1 to 10 of 39 Results
Apr 29, 2021 - Molecular Simulation
Kobayashi, Takeshi; Kraus, Hamzeh; Hansen, Niels; Fyta, Maria, 2021, "Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'", https://doi.org/10.18419/darus-1138, DaRUS, V1
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 t... |
Apr 29, 2021 -
Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'
Unknown - 37.8 KB -
MD5: 0f8889f396c5e4b291c50385cfa06e0b
gromacs forcefield atomtype |
Apr 29, 2021 -
Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'
application/vnd.shana.informed.formtemplate - 3.4 KB -
MD5: 4d8d195ccd736bb3169789c48fd2aa11
gromacs forcefield BMIm |
Apr 29, 2021 -
Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'
Unknown - 33.1 KB -
MD5: e6693ba2f97c2beb6ddb42b4e745fbd7
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Apr 29, 2021 -
Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'
Plain Text - 879 B -
MD5: 25870d959b8195f66a4bd8e41ad25d12
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Apr 29, 2021 -
Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'
Unknown - 12.1 KB -
MD5: 44af2391a37e7b88dd2b6f4e4214561d
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Apr 29, 2021 -
Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'
Unknown - 28.5 MB -
MD5: 6ade326373895c2fc96cb675d2ad8d64
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Apr 29, 2021 -
Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'
chemical/x-gamess-input - 7.3 KB -
MD5: 4f42a4d5b9ea5c30b5707e5e6517f590
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Apr 29, 2021 -
Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'
Unknown - 5.4 KB -
MD5: a556d8c32a6a667f3208b1218cc3c88b
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Apr 29, 2021 -
Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'
Unknown - 4.3 MB -
MD5: 6525b20b8d871b734d5d58c125060eda
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