Molecular Simulation

Dataverse concerning Molecular simulation studies.

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551 to 560 of 578 Results

fig_4.pdf Feb 10, 2021 - Supplementary material for 'PoreMS: A software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions' Adobe PDF - 6.6 MB - MD5: 3d112c57076bb317a0d537c3f4b73dc4 Cylindrical catalytic mesopore model generated with PoreMS. (a) Side view of the simulation box indicating the length of the central silica block and the solvent reservoirs. (b) and (c) Front and side view, respectively, of the pierced silica block containing the 4.8nm pore. The chemistry of the exterior surface is based on the (111) face of beta-...
rplc.ipynb Feb 10, 2021 - Supplementary material for 'PoreMS: A software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions' Jupyter Notebook - 41.5 KB - MD5: a05a5d527a13a5cee785965dcd8f4079 Jupyter Notebook for generating a cylindrical RPLC mesopore model.
catabm.gro Mar 20, 2020 - Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization' Unknown - 3.4 KB - MD5: 57041007e0631df1bfa5f4935a999f4f Cartesian coordinates of a catalyst surface molecule in .gro format
dmdms.gro Mar 20, 2020 - Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization' Unknown - 785 B - MD5: e7eac5fc8e31ace25e99d31aa32d81d9 Cartesian coordinates of a DMDMS surface molecule in .gro format
silyl.gro Mar 20, 2020 - Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization' Unknown - 740 B - MD5: 69eab5056e8b27de7dbecb218b6d2166 Cartesian coordinates of a TMS surface molecule in .gro format
benzene.gro Dec 4, 2019 - Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization' Unknown - 605 B - MD5: 11bf526b4dbbd517250a07cf252851fb Cartesian coordinates of a single benzene molecule in .gro format
benzene.itp Dec 4, 2019 - Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization' application/vnd.shana.informed.formtemplate - 5.1 KB - MD5: ace849e74d2259fa049abcdae648d92e Topology file of a benzene molecule in .itp format
box_modified.gro Dec 4, 2019 - Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization' Unknown - 4.3 MB - MD5: 25d4b0dd3d200ef34015872fd90eda43 Cartesian coordinates of the simulation box of the modified pore in .gro format
box_unmodified.gro Dec 4, 2019 - Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization' Unknown - 4.1 MB - MD5: a00ce977879ba4ac47e81656a0d06ebc Cartesian coordinates of the simulation box of the unmodified pore in .gro format
catabmg.itp Dec 4, 2019 - Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization' application/vnd.shana.informed.formtemplate - 32.5 KB - MD5: 32fcb79328e9e8da682137b528ca0dd7 Topology file of a geminal catalyst surface molecule in .itp format

fig_4.pdf

Feb 10, 2021 - Supplementary material for 'PoreMS: A software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions'

Adobe PDF - 6.6 MB -

Cylindrical catalytic mesopore model generated with PoreMS. (a) Side view of the simulation box indicating the length of the central silica block and the solvent reservoirs. (b) and (c) Front and side view, respectively, of the pierced silica block containing the 4.8nm pore. The chemistry of the exterior surface is based on the (111) face of beta-...

rplc.ipynb

Feb 10, 2021 - Supplementary material for 'PoreMS: A software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions'

Jupyter Notebook - 41.5 KB -

Jupyter Notebook for generating a cylindrical RPLC mesopore model.

catabm.gro

Mar 20, 2020 - Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'

Unknown - 3.4 KB -

Cartesian coordinates of a catalyst surface molecule in .gro format

dmdms.gro

Mar 20, 2020 - Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'

Unknown - 785 B -

Cartesian coordinates of a DMDMS surface molecule in .gro format