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Publication Year: 2022

5,521 to 5,530 of 5,569 Results

min.mdp Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' Unknown - 988 B - MD5: a1368b8478281f24c6626e425164d46d Simulation parameter file of the energy-minimization step in .mdp format.
nvt.mdp Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' Unknown - 1.7 KB - MD5: 5bec0fd56c43d3b0e4ce41ac0e3a273d Simulation parameter file of the equilibration step in .mdp format.
productmc.gro Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' Unknown - 2.5 KB - MD5: 10ed0ce9e37f1e42b259ee55aeac2022 Cartesian coordinates of a single product molecule in .gro 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.
run.mdp Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' Unknown - 1.7 KB - MD5: 1f3938cea5c9bd5c1a29df62e72ba8dd Simulation parameter file of the production step in .mdp 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.
topol_6nm_mixture.top Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' Unknown - 525 B - MD5: a0983c4eb1ac01fca7f91e99b5d1b851 Main topology file of the simulation box of the 6nm pore containing a mixture of substrate and product in .top format.
topol_6nm_pure_product.top Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' Unknown - 497 B - MD5: 8f552e6bdb1cb644bc4342413493def9 Main topology file of the simulation box of the 6nm pore containing pure product in .top format.
topol_6nm_pure_substrate.top Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' Unknown - 493 B - MD5: b090d6c2a8c0441cb0fba01b2758d4b7 Main topology file of the simulation box of the 6nm pore containing pure substrate in .top format.

min.mdp

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

Unknown - 988 B -

Simulation parameter file of the energy-minimization step in .mdp format.

nvt.mdp

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

Unknown - 1.7 KB -

Simulation parameter file of the equilibration step in .mdp format.

productmc.gro

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

Unknown - 2.5 KB -

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