SFB 1333 C5 - Groß/ Hansen group, ITT

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7,591 to 7,600 of 7,624 Results

catabm.gro Feb 10, 2021 - Supplementary material for 'PoreMS: A software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions' Unknown - 3.4 KB - MD5: 57041007e0631df1bfa5f4935a999f4f Ruthenium catalyst structure in gro format placed on the catalytic mesopore model.
cata.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 - 21.5 KB - MD5: ec45e060abb9eb3b078f12c7480b6230 Jupyter Notebook for generating a cylindrical catalytic mesopore model.
fig_1.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 - 715.3 KB - MD5: 2b4b32e0ad2e18f372e22ded52a91103 Building block of beta-cristobalite viewed (a) from the xy-plane, (b) from the zy-plane and (c) from the xz-plane. Si and O atoms are coloured yellow and red, respectively.
fig_2.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 - 5.6 MB - MD5: 890845cf1575b43ebe24493871f14f29 Cylindrical RPLC 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 9nm diameter pore. The chemistry of the exterior surface is based on the (111) face of bet...
fig_3.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 - 19.0 KB - MD5: e28d19ca7402a3cab68e5ccce83b8c34 Functionalization at the interior (a,b) and exterior surface (c) of the generated cylindrical silica pore model for heterogeneous catalysis. (a) Ruthenium catalyst, (b) dimethoxydimethylsilyl (DMDMS) group, (c) trimethylsilyl (TMS) group.
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.
Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization' Mar 20, 2020 - Molecular Simulation Kraus, Hamzeh; Rybka, Julia, 2019, "Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'", https://doi.org/10.18419/DARUS-477, DaRUS, V2 This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology and simulation parameter-files are provided for two simulations - an unmodified pore with a silanol surface and a modified pore with an unpolar DMDMS surface. Furthermore each pore has two catalytic centers placed point-symmetr...
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

catabm.gro

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

Unknown - 3.4 KB -

Ruthenium catalyst structure in gro format placed on the catalytic mesopore model.

cata.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 - 21.5 KB -

Jupyter Notebook for generating a cylindrical catalytic mesopore model.

fig_1.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 - 715.3 KB -

Building block of beta-cristobalite viewed (a) from the xy-plane, (b) from the zy-plane and (c) from the xz-plane. Si and O atoms are coloured yellow and red, respectively.

fig_2.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 - 5.6 MB -

Cylindrical RPLC 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 9nm diameter pore. The chemistry of the exterior surface is based on the (111) face of bet...

fig_3.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 - 19.0 KB -

Functionalization at the interior (a,b) and exterior surface (c) of the generated cylindrical silica pore model for heterogeneous catalysis. (a) Ruthenium catalyst, (b) dimethoxydimethylsilyl (DMDMS) group, (c) trimethylsilyl (TMS) group.

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.

Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'

Mar 20, 2020 - Molecular Simulation

Kraus, Hamzeh; Rybka, Julia, 2019, "Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'", https://doi.org/10.18419/DARUS-477, DaRUS, V2

This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology and simulation parameter-files are provided for two simulations - an unmodified pore with a silanol surface and a modified pore with an unpolar DMDMS surface. Furthermore each pore has two catalytic centers placed point-symmetr...

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

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