SFB 1333 C5 - Groß/ Hansen group, ITT

Featured Dataverses

In order to use this feature you must have at least one published or linked dataverse.

Publish Dataverse

Are you sure you want to publish your dataverse? Once you do so it must remain published.

Publish Dataverse

This dataverse cannot be published because the dataverse it is in has not been published.

Delete Dataverse

Are you sure you want to delete your dataverse? You cannot undelete this dataverse.

Publication Year: 2021

11 to 20 of 197 Results

ethene.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 - 2.0 KB - MD5: a6dedcb3ffc530683aa2b8e5719dee2d Topology file of an ethene molecule in .itp format.
grid.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 - 1.6 KB - MD5: b761c8afe21af2f07235ff893ccdf671 Topology file of all used grid-molecules in .itp format.
index_2.5nm_1cat.ndx Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' Unknown - 2.2 MB - MD5: b402c8f705a31253e4287e0a628793c5 Index file of the simulation box of the 2.5nm pore with 1 catalyst molecule in .ndx format.
index_2.5nm_2cat.ndx Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' Unknown - 2.2 MB - MD5: dbd4de7bf4ff91fa9ba6a89c3975c66e Index file of the simulation box of the 2.5nm pore with 2 catalyst molecules in .ndx format.
index_5nm.ndx Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' Unknown - 1.9 MB - MD5: eebb653359427023e0bba92bc33c5486 Index file of the simulation box of the 5nm pore in .ndx format.
index_6nm.ndx Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' Unknown - 1.8 MB - MD5: 1745f855ef90402ef69624e3ae61fa15 Index file of the simulation box of the 6nm pore in .ndx format.
min.mdp Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' Unknown - 1007 B - MD5: b753eeeb3fdaeedfa1667f5e04c7d0b1 Simulation parameter file of the energy-minimization step in .mdp format.
mo3_anion.gro Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' Unknown - 3.1 KB - MD5: 1f5fca83efd64015eb8892756fa3a26d Cartesian coordinates of a molybdenum catalyst anion molecule in .gro format. In the manuscript, this structure is referred to as Mo1.
mo3_anion.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 - 31.1 KB - MD5: e0b3b5a9ae57d3292e21d9174b964cd2 Topology file of the molybdenum catalyst anion molecule in .itp format. In the manuscript, this structure is referred to as Mo1.
mo3_kation.gro Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' Unknown - 4.3 KB - MD5: 578637a1debaf32950f84bc0aa9fc091 Cartesian coordinates of a molybdenum catalyst cation surface molecule in .gro format. In the manuscript, this structure is referred to as Mo1.

ethene.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 - 2.0 KB -

Topology file of an ethene molecule in .itp format.

grid.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 - 1.6 KB -

Topology file of all used grid-molecules in .itp format.

index_2.5nm_1cat.ndx

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

Unknown - 2.2 MB -

Index file of the simulation box of the 2.5nm pore with 1 catalyst molecule in .ndx format.