Molecular Simulation

Dataverse concerning Molecular simulation studies.

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.

491 to 500 of 587 Results

pore_5nm.pms Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' TGIF File - 7.8 MB - MD5: 15dfcc2ebb01b9e956f8d41f2cff72a8 PoreMS object file of the 5nm pore containing all pore properties in pickle format protocol version 3.
pore_6nm.pms Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' TGIF File - 6.9 MB - MD5: 080f17a913aef0854f5cf5ce2fa0064b PoreMS object file of the 6nm pore containing all pore properties in pickle format protocol version 3.
pore_system_2.5nm_1cat.pms Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' TGIF File - 8.9 MB - MD5: 264655da00b94452aa95ad23d44d30b3 PoreMS object file of the 2.5nm pore with 1 catalyst molecule containing all pore system properties in pickle format protocol version 3.
pore_system_2.5nm_2cat.pms Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' TGIF File - 9.0 MB - MD5: df7f33a603ffe99f70898f32cd79e61f PoreMS object file of the 2.5nm pore with 2 catalyst molecules containing all pore system properties in pickle format protocol version 3.
pore_system_5nm.pms Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' TGIF File - 7.7 MB - MD5: 562d85b99d825347911c1677fdc8ef08 PoreMS object file of the 5nm pore containing all pore system properties in pickle format protocol version 3.
pore_system_6nm.pms Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' TGIF File - 6.8 MB - MD5: 1764319381fd764ebfc84627a4fe3308 PoreMS object file of the 6nm pore containing all pore system properties in pickle format protocol version 3.
product5.gro Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' Unknown - 3.3 KB - MD5: 7e91f4ad213122c7eb54366c7c648453 Cartesian coordinates of a single product molecule in .gro format. In the manuscript, this structure is referred to as product 8.
product5.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 - 37.2 KB - MD5: 6703358a7a27758f28242718dd0a53be Topology file of a product molecule in .itp format. In the manuscript, this structure is referred to as product 8.
run.mdp Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' Unknown - 1.7 KB - MD5: 3cd0aed96d31ba8c0707f03c081d3e4a Simulation parameter file of the production step in .mdp format.
slo.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 - 1.1 KB - MD5: 1b23bdde4167e4020acac09cd3354bfc Topology file of a deactivated silanol surface molecule (single and geminal) in .itp format.

pore_5nm.pms

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

TGIF File - 7.8 MB -

PoreMS object file of the 5nm pore containing all pore properties in pickle format protocol version 3.

pore_6nm.pms

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

TGIF File - 6.9 MB -

PoreMS object file of the 6nm pore containing all pore properties in pickle format protocol version 3.

pore_system_2.5nm_1cat.pms

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

TGIF File - 8.9 MB -

PoreMS object file of the 2.5nm pore with 1 catalyst molecule containing all pore system properties in pickle format protocol version 3.

pore_system_2.5nm_2cat.pms

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

TGIF File - 9.0 MB -

PoreMS object file of the 2.5nm pore with 2 catalyst molecules containing all pore system properties in pickle format protocol version 3.

pore_system_5nm.pms

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

TGIF File - 7.7 MB -

PoreMS object file of the 5nm pore containing all pore system properties in pickle format protocol version 3.

pore_system_6nm.pms

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

TGIF File - 6.8 MB -

PoreMS object file of the 6nm pore containing all pore system properties in pickle format protocol version 3.

product5.gro

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

Unknown - 3.3 KB -

Cartesian coordinates of a single product molecule in .gro format. In the manuscript, this structure is referred to as product 8.

product5.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 - 37.2 KB -

Topology file of a product molecule in .itp format. In the manuscript, this structure is referred to as product 8.

run.mdp

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

Unknown - 1.7 KB -

Simulation parameter file of the production step in .mdp format.

slo.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 - 1.1 KB -

Topology file of a deactivated silanol surface molecule (single and geminal) in .itp format.

Add Data

Share Dataverse

Link Dataverse

Reset Modifications