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461 to 470 of 470 Results
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.
topol_9nm_mixture.top
Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis'
Unknown - 532 B - MD5: 2bf8c54af261b58772bc5684a8a6fc4c
Main topology file of the simulation box of the 9nm pore containing a mixture of substrate and product in .top format.
topol_9nm_pure_product.top
Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis'
Unknown - 524 B - MD5: 6f2ce8042574ee991dd7adb64b65c400
Main topology file of the simulation box of the 9nm pore containing pure product in .top format.
topol_9nm_pure_substrate.top
Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis'
Unknown - 501 B - MD5: 67d56574287c1bfe148b377ca2ebfaec
Main topology file of the simulation box of the 9nm pore containing pure substrate in .top format.
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