Molecular Simulation

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 File Type: Unknown

1 to 10 of 45 Results

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.
box_2.5nm_1cat.gro Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' Unknown - 7.6 MB - MD5: 5716ace561ff54315d17ae91cfbbd212 Cartesian coordinates of the simulation box of the 2.5nm pore with 1 catalyst molecule in .gro format.
box_2.5nm_2cat.gro Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' Unknown - 7.6 MB - MD5: 7ea0e7382a11bc777baf035bc6270220 Cartesian coordinates of the simulation box of the 2.5nm pore with 2 catalyst molecules in .gro format.
box_5nm.gro Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' Unknown - 6.7 MB - MD5: be83eb8b4ef035382cba8bbddfeb7dc2 Cartesian coordinates of the simulation box of the 5nm pore in .gro format.
box_6nm.gro Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' Unknown - 6.6 MB - MD5: eb01a1983b256e248d19d7b5168f212f Cartesian coordinates of the simulation box of the 6nm pore in .gro format.
ethene.gro Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' Unknown - 335 B - MD5: 84ea2f529eb0318a0a246bb4556d6d1d Cartesian coordinates of a single ethene molecule in .gro 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.

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.

box_2.5nm_1cat.gro

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

Unknown - 7.6 MB -

Cartesian coordinates of the simulation box of the 2.5nm pore with 1 catalyst molecule in .gro format.

box_2.5nm_2cat.gro

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

Unknown - 7.6 MB -

Cartesian coordinates of the simulation box of the 2.5nm pore with 2 catalyst molecules in .gro format.