Molecular Simulation

Dataverse concerning Molecular simulation studies.

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511 to 520 of 587 Results

video_5nm.mp4 Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' MPEG-4 Video - 709.5 MB - MD5: 0fea36145183f5ec0cb3197d5ad065af Visualization 5nm pore of a 1mus long simulation - 1s in the video corresponds to 12 ns simulation time.
video_6nm.mp4 Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' MPEG-4 Video - 800.1 MB - MD5: 73b1f70e11a7caa8a7fd0e9181901018 Visualization 6nm pore of a 1mus long simulation - 1s in the video corresponds to 12 ns simulation time.
Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects' Apr 29, 2021 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
buch17_Ru1A_atom44_property.txt 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
buch17_Ru1A.engrad 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
buch17_Ru1A.gbw 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
buch17_Ru1A.inp 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

video_5nm.mp4

Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'

MPEG-4 Video - 709.5 MB -

Visualization 5nm pore of a 1mus long simulation - 1s in the video corresponds to 12 ns simulation time.

video_6nm.mp4

Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'

MPEG-4 Video - 800.1 MB -

Visualization 6nm pore of a 1mus long simulation - 1s in the video corresponds to 12 ns simulation time.

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

Apr 29, 2021

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 -

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 -

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 -

buch17_Ru1A_atom44_property.txt