SFB 1333 C5 - Groß/ Hansen group, ITT

In this dataverse you can find all research data related to publications of the group generated within the context of CRC 1333.

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7,381 to 7,390 of 7,624 Results

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.
Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' Sep 14, 2021 - Molecular Simulation Kraus, Hamzeh; Hansen, Niels, 2021, "Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'", https://doi.org/10.18419/DARUS-1752, DaRUS, V1 This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files (directory Mdp) are provided for four simulations - a 2.5 nm pore with one catalyst molecule, a 2.5 nm pore with two catalyst molecules, a 5 nm pore, and a 6 nm pore, all without surface function...
benzene.gro Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' Unknown - 605 B - MD5: 851e0bdfa1d9b8962f766fd552f8fb52 Cartesian coordinates of a single benzene molecule in .gro format.
benzene.itp Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' application/vnd.shana.informed.formtemplate - 6.3 KB - MD5: c2286257447efbb1be7eb32372378a14 Topology file of a benzene 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 -

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 -

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 -

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 -

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 -

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 -

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 -

Main topology file of the simulation box of the 9nm pore containing pure substrate in .top format.

Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'

Sep 14, 2021 - Molecular Simulation

Kraus, Hamzeh; Hansen, Niels, 2021, "Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'", https://doi.org/10.18419/DARUS-1752, DaRUS, V1

This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files (directory Mdp) are provided for four simulations - a 2.5 nm pore with one catalyst molecule, a 2.5 nm pore with two catalyst molecules, a 5 nm pore, and a 6 nm pore, all without surface function...

benzene.gro

Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'

Unknown - 605 B -

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

benzene.itp

Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'

application/vnd.shana.informed.formtemplate - 6.3 KB -

Topology file of a benzene molecule in .itp format.

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