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Publication Year: 2022

5,291 to 5,300 of 5,354 Results

box_9nm_pure_substrate.gro Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' Unknown - 10.2 MB - MD5: e7f7488ece9d991b57d7f8a95b32737d Cartesian coordinates of the simulation box of the 9 nm pore containing pure substrate in .gro format.
catabm.gro Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' Unknown - 3.4 KB - MD5: 57041007e0631df1bfa5f4935a999f4f Cartesian coordinates of a catalyst surface molecule in .gro format.
catag.itp Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' application/vnd.shana.informed.formtemplate - 37.4 KB - MD5: 1ded6eb78ff1e6249519ba0e9c7e97d7 Topology file of a geminal catalyst surface molecule in .itp 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 - 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.

box_9nm_pure_substrate.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 substrate in .gro format.

catabm.gro

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

Unknown - 3.4 KB -

Cartesian coordinates of a catalyst surface molecule in .gro format.

catag.itp

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

application/vnd.shana.informed.formtemplate - 37.4 KB -

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