SFB 1333 C5 - Groß/ Hansen group, ITT

In this dataverse you can find all research data related to publications of the group generated within the context of CRC 1333.

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7,361 to 7,370 of 7,624 Results

cata.itp Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' application/vnd.shana.informed.formtemplate - 36.8 KB - MD5: a1d962ba1d8fa2e824cf1e1c6ebfcbd0 Topology file of a catalyst surface molecule in .itp format.
Catalyst.png Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' PNG Image - 321.9 KB - MD5: 4f39fe9dd94417b5a71d1db77641651c Catalyst structure overview.
educt.gro Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' Unknown - 2.8 KB - MD5: 3d5c50af486288112c253c386efc2a45 Cartesian coordinates of a single substrate molecule in .gro format.
educt.itp Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' application/vnd.shana.informed.formtemplate - 28.0 KB - MD5: 115b8f5993c8c9dc943d88dd414cbfc8 Topology file of a Substrate molecule in .itp format.
epoxig.itp Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' application/vnd.shana.informed.formtemplate - 8.5 KB - MD5: e792be7849e1273a5232435f4e352ff2 Topology file of a geminal epoxide-group surface molecule in .itp format.
epoxi.itp Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' application/vnd.shana.informed.formtemplate - 7.9 KB - MD5: 2eb43e04ac58917025fe42f5b86bf60f Topology file of an epoxide-group surface molecule in .itp format.
grid_6nm.itp Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' application/vnd.shana.informed.formtemplate - 3.9 KB - MD5: e42d6ad3b517aa6f09d86409070eff96 Topology file of all used grid-molecules of the 6nm pore in .itp format.
grid_9nm.itp Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' application/vnd.shana.informed.formtemplate - 3.9 KB - MD5: 46652fd8d0cdf79d3b25b1c4322013ed Topology file of all used grid-molecules of the 9nm pore in .itp format.
index_6nm_mixture.ndx Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' Unknown - 3.1 MB - MD5: fd62f8a98303bd4ee1b4abe740eed079 Index file of the simulation box of the 6nm pore containing a mixture of substrate and product in .ndx format.
index_6nm_pure_product.ndx Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' Unknown - 3.1 MB - MD5: 77b8973226a5264d6e724a58d91398a5 Index file of the simulation box of the 6nm pore containing a pure product in .ndx format.

cata.itp

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

application/vnd.shana.informed.formtemplate - 36.8 KB -

Topology file of a catalyst surface molecule in .itp format.

Catalyst.png

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

PNG Image - 321.9 KB -

Catalyst structure overview.

educt.gro

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

Unknown - 2.8 KB -

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