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9,171 to 9,180 of 9,331 Results
raspa_input_pure.input
Jul 12, 2021 - Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations'
Unknown - 1.3 KB - MD5: 28784d2c2e6bc01b27081c9876183ab2
reading.cpython-37.pyc
Jul 12, 2021 - Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations'
Unknown - 1.4 KB - MD5: ea99af5c5edf7d7b14b3d273e018e4ef
reading.py
Jul 12, 2021 - Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations'
Python Source Code - 2.2 KB - MD5: cb85c1e88026ee03864a26ed89b4212d
test.cpython-37.pyc
Jul 12, 2021 - Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations'
Unknown - 266 B - MD5: 056be5fd17bbc3593145ae4d1f745018
TpPA-1_CSD_QEq_1_1_1_P1.cif
Jul 12, 2021 - Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations'
chemical/x-cif - 6.7 KB - MD5: f5316421967164f9a2b672bcad885d3e
Untitled-checkpoint.ipynb
Jul 12, 2021 - Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations'
Jupyter Notebook - 72 B - MD5: 4b785bfb892d21e3b0bab30eb3adc8c1
Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'
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 the two phase, bulk and pore systems.
atomtypes.atp
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
BMIm_OPLSAA_new_red.itp
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
buch17_Ru1A_atom44.out
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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