Molecular Simulation

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File Type: Other

11 to 20 of 52 Results

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.
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.
productmc.itp Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' application/vnd.shana.informed.formtemplate - 26.6 KB - MD5: 6722e04fa3454fa994134e935f615a24 Topology file of a Product molecule in .itp format.
silylg.itp Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' application/vnd.shana.informed.formtemplate - 6.4 KB - MD5: da014dfbbad7ac4cbe264bd92651c20f Topology file of a geminal TMS surface molecule in .itp format.
silyl.itp Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' application/vnd.shana.informed.formtemplate - 5.9 KB - MD5: a6a0969c4ea2b990afceb97e6031fe20 Topology file of a TMS surface molecule in .itp 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.

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.

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 -

Topology file of a Substrate molecule in .itp format.