Molecular Simulation

Dataverse concerning Molecular simulation studies.

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521 to 530 of 578 Results

buch17_Ru1A.vpot Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects' Unknown - 2.6 MB - MD5: 565f36a525c75adbb9dd9cc0ce5e74ee
buch17_Ru1A.xyz Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects' Co-Ordinate Animation - 7.2 KB - MD5: 69aaa7cffcd8164331706a0331375196
distcml.dat Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects' Fixed Field Text Data - 103 B - MD5: c9b8bec447de0c3daf824b7248bfc3fc
educt_oplsaa.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 - 11.6 KB - MD5: 8a01ce34386d723ab84fd773c9d3f573 Topology file of a substrate molecule in .itp format.
ffbonded_new.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 - 235.0 KB - MD5: 1a4d75c1e2ef4aec829db878915100b7 gromacs forcefield bond parameters
ffnonbonded_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 - 67.2 KB - MD5: d17b11e295c37763aa2705f25d2e083f gromacs forcefield non-bonded parameters
forcefield_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 - 874 B - MD5: b626d6ddebdccfd37de401c347aa1e7b gromacs forcefield default
functional_group.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 - 6.1 KB - MD5: e8412047f3da7625c365c77ee5eab74b gromacs forcefield surface functional group
grid.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 - 3.0 KB - MD5: 419e4957dc5c31c22da9413fddac6aca Topology file of all used grid-molecules in .itp format.
Heptane.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 - 2.0 KB - MD5: 1746297637178b9819c8522b9f715b86 Topology file of a heptane molecule in .itp format.

buch17_Ru1A.vpot

Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'

Unknown - 2.6 MB -

buch17_Ru1A.xyz

Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'

Co-Ordinate Animation - 7.2 KB -

distcml.dat

Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'

Fixed Field Text Data - 103 B -

educt_oplsaa.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 - 11.6 KB -