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Publication Year: 2022

5,501 to 5,510 of 5,569 Results

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.
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.

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.