SFB 1333 C5 - Groß/ Hansen group, ITT

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7,341 to 7,350 of 7,624 Results

run_pore.mdp Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 1.6 KB - MD5: 118e46f0337f3713bfdd509361e53a77 Simulation parameter file of the production step of the pore simulation in .mdp format.
run_unbiased.mdp Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 1.5 KB - MD5: d7c4cf63be65b00bbfc25592403e9a45 Simulation parameter file of the NVT equilibration step of the unbiased free energy simulation in .mdp format.
sodium.gro Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 87 B - MD5: 069a548809eb0ab270fab3f795fed1db Cartesian coordinates of a single sodium molecule in .gro format.
sodium.top Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 320 B - MD5: 640b5a363457bdf35f1c745a59f47d6a Topology file of a sodium molecule in .top format.
spc216.gro Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 200 B - MD5: 9849a3ba49c500437d33de8b2f58d574 Cartesian coordinates of a single water molecule in .gro format.
tip3p.top Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 1.0 KB - MD5: bcd18f5e8c122c9fd8400845e2165dce Topology file of a water molecule in .top format.
trofy_298_05_1mus_7.5ns-p-s.mp4 Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' MPEG-4 Video - 815.2 MB - MD5: 4b80bb531859c04f19f7be0960ae7ca5 MD Simulation trajectory of 1 mus simulated at 298 K of a Pore with 5 beta-CD molecules attached to the surface using the Trofymchuk linker with 30 benzene molecules in water. Hereby one video second corresponds to 7.5 ns.
trofy_298_11_1mus_7.5ns-p-s.mp4 Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' MPEG-4 Video - 992.4 MB - MD5: 0211c40a51430b7922047d5d9c7efec1 MD Simulation trajectory of 1 mus simulated at 298 K of a Pore with 11 beta-CD molecules attached to the surface using the Trofymchuk linker with 30 benzene molecules in water. Hereby one video second corresponds to 7.5 ns.
trofy_350_11_1mus_7.5ns-p-s.mp4 Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' MPEG-4 Video - 1.0 GB - MD5: 604a66237b46765bbbd1a8e73d4714ec MD Simulation trajectory of 1 mus simulated at 350 K of a Pore with 11 beta-CD molecules attached to the surface using the Trofymchuk linker with 30 benzene molecules in water. Hereby one video second corresponds to 7.5 ns.
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...

run_pore.mdp

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 1.6 KB -

Simulation parameter file of the production step of the pore simulation in .mdp format.

run_unbiased.mdp

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 1.5 KB -

Simulation parameter file of the NVT equilibration step of the unbiased free energy simulation in .mdp format.

sodium.gro

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 87 B -

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

sodium.top

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 320 B -

Topology file of a sodium molecule in .top format.

spc216.gro

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 200 B -

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

tip3p.top

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 1.0 KB -

Topology file of a water molecule in .top format.

trofy_298_05_1mus_7.5ns-p-s.mp4

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

MPEG-4 Video - 815.2 MB -

MD Simulation trajectory of 1 mus simulated at 298 K of a Pore with 5 beta-CD molecules attached to the surface using the Trofymchuk linker with 30 benzene molecules in water. Hereby one video second corresponds to 7.5 ns.

trofy_298_11_1mus_7.5ns-p-s.mp4

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

MPEG-4 Video - 992.4 MB -

MD Simulation trajectory of 1 mus simulated at 298 K of a Pore with 11 beta-CD molecules attached to the surface using the Trofymchuk linker with 30 benzene molecules in water. Hereby one video second corresponds to 7.5 ns.

trofy_350_11_1mus_7.5ns-p-s.mp4

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

MPEG-4 Video - 1.0 GB -

MD Simulation trajectory of 1 mus simulated at 350 K of a Pore with 11 beta-CD molecules attached to the surface using the Trofymchuk linker with 30 benzene molecules in water. Hereby one video second corresponds to 7.5 ns.

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...

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