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Publication Year: 2022

5,511 to 5,520 of 5,569 Results

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.
index_6nm_pure_substrate.ndx Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' Unknown - 3.1 MB - MD5: 1b8304cb8a059446742aed01761e2eab Index file of the simulation box of the 6nm pore containing pure substrate in .ndx format.
index_9nm_mixture.ndx Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' Unknown - 4.5 MB - MD5: 779bcd512e9a85a8349bf65c4375469b Index file of the simulation box of the 9nm pore containing a mixture of substrate and product in .ndx format.
index_9nm_pure_product.ndx Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' Unknown - 4.5 MB - MD5: fc2c6906164fd1a98b6246574f4c95e3 Index file of the simulation box of the 9nm pore containing a pure product in .ndx format.
index_9nm_pure_substrate.ndx Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' Unknown - 4.5 MB - MD5: a898144faa069a15ebf18275f74b2d35 Index file of the simulation box of the 9nm pore containing pure substrate in .ndx 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 -

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 -

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 -

Topology file of all used grid-molecules of the 6nm pore in .itp format.