Institute of Thermodynamics and Thermal Process Engineering

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7,791 to 7,800 of 8,106 Results

GT5_protonated.gro Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange' Unknown - 1.3 KB - MD5: 8ac9b930aacc8b4d463b32dab5213105 Cartesian coordinates of the guest molecule GT5 in the protonated state in .gro format.
GT5_protonated.top Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange' Unknown - 14.9 KB - MD5: 4758356c8730634da23c7a5e65a9eeac Topology file of the guest molecule GT5 in the protonated state in .top format.
Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' Jan 11, 2022 - Molecular Simulation Kraus, Hamzeh; Rybka, Julia; Hansen, Niels, 2022, "Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis'", https://doi.org/10.18419/DARUS-488, DaRUS, V1 This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology and simulation parameter-files are provided for six simulations - two pore sizes of 9nm and 6nm, each with simulations of pure substrate, pure product and a mixture of both, each with benzene as solute. Both pore-sizes are func...
benzene.gro Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' Unknown - 613 B - MD5: 043006872b7b8dc9208aa80aaa779715 Cartesian coordinates of a single benzene molecule in .gro format.
benzene.itp Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' application/vnd.shana.informed.formtemplate - 5.1 KB - MD5: 5465f18e1555ce4c21c6134541ef6018 Topology file of a benzene molecule in .itp format.
box_6nm_mixture.gro Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' Unknown - 5.6 MB - MD5: 3f6636d22938470528cd06eaa166c743 Cartesian coordinates of the simulation box of the 6 nm pore containing a mixture of substrate and product in .gro format.
box_6nm_pure_product.gro Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' Unknown - 5.6 MB - MD5: aef7fec5fba41087e36d9f7bc2d7c7d1 Cartesian coordinates of the simulation box of the 6 nm pore containing pure product in .gro format.
box_6nm_pure_substrate.gro Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' Unknown - 5.4 MB - MD5: b9622b4e5f4dc3cc29c0e73463acb595 Cartesian coordinates of the simulation box of the 6 nm pore containing pure substrate in .gro format.
box_9nm_mixture.gro Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' Unknown - 10.2 MB - MD5: 960c2c3de2b1df9b59e2c7a5c4043746 Cartesian coordinates of the simulation box of the 9 nm pore containing a mixture of substrate and product in .gro format.
box_9nm_pure_product.gro Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' Unknown - 10.2 MB - MD5: baae969e984bc4f9baf37423e6195364 Cartesian coordinates of the simulation box of the 9 nm pore containing pure product in .gro format.

GT5_protonated.gro

Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange'

Unknown - 1.3 KB -

Cartesian coordinates of the guest molecule GT5 in the protonated state in .gro format.

GT5_protonated.top

Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange'

Unknown - 14.9 KB -

Topology file of the guest molecule GT5 in the protonated state in .top format.

Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis'

Jan 11, 2022 - Molecular Simulation

Kraus, Hamzeh; Rybka, Julia; Hansen, Niels, 2022, "Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis'", https://doi.org/10.18419/DARUS-488, DaRUS, V1

This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology and simulation parameter-files are provided for six simulations - two pore sizes of 9nm and 6nm, each with simulations of pure substrate, pure product and a mixture of both, each with benzene as solute. Both pore-sizes are func...

benzene.gro

Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis'

Unknown - 613 B -

Cartesian coordinates of a single benzene molecule in .gro format.

benzene.itp

Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis'

application/vnd.shana.informed.formtemplate - 5.1 KB -

Topology file of a benzene molecule in .itp format.

box_6nm_mixture.gro

Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis'

Unknown - 5.6 MB -

Cartesian coordinates of the simulation box of the 6 nm pore containing a mixture of substrate and product in .gro format.

box_6nm_pure_product.gro

Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis'

Unknown - 5.6 MB -

Cartesian coordinates of the simulation box of the 6 nm pore containing pure product in .gro format.

box_6nm_pure_substrate.gro

Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis'

Unknown - 5.4 MB -

Cartesian coordinates of the simulation box of the 6 nm pore containing pure substrate in .gro format.

box_9nm_mixture.gro

Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis'

Unknown - 10.2 MB -

Cartesian coordinates of the simulation box of the 9 nm pore containing a mixture of substrate and product in .gro format.

box_9nm_pure_product.gro

Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis'

Unknown - 10.2 MB -

Cartesian coordinates of the simulation box of the 9 nm pore containing pure product in .gro format.

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