Molecular Simulation

Dataverse concerning Molecular simulation studies.

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491 to 500 of 578 Results

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.
substrate5.gro Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' Unknown - 3.5 KB - MD5: 3f26bc3055e43a0b8ba1219067794577 Cartesian coordinates of a single substrate molecule in .gro format. In the manuscript, this structure is referred to as substrate 4.
substrate5.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 - 38.6 KB - MD5: df0129b9b2be39e066f3c122f1d3648e Topology file of a substrate molecule in .itp format. In the manuscript, this structure is referred to as substrate 4.
tmsg.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 - 6.2 KB - MD5: 4eca8f88c1035565949344adddfbf241 Topology file of a geminal TMS surface molecule in .itp format.
tms.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 - 5.6 KB - MD5: abe65c6adcef5b22f2544db9e282479d Topology file of a TMS surface molecule in .itp format.
topol_2.5nm_1cat.top Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' Unknown - 2.5 KB - MD5: 2ca7a45fe64b60e378de5de06997a506 Main topology file of the simulation box of the 2.5nm pore with 1 catalyst molecule in .top format.
topol_2.5nm_2cat.top Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' Unknown - 2.5 KB - MD5: 3f7bcdd1ba802f159b6bfcbd4e6795e1 Main topology file of the simulation box of the 2.5nm pore with 2 catalyst molecules in .top format.

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.

substrate5.gro

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

Unknown - 3.5 KB -

Cartesian coordinates of a single substrate molecule in .gro format. In the manuscript, this structure is referred to as substrate 4.

substrate5.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 - 38.6 KB -

Topology file of a substrate molecule in .itp format. In the manuscript, this structure is referred to as substrate 4.

tmsg.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 - 6.2 KB -

Topology file of a geminal TMS surface molecule in .itp format.

tms.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 - 5.6 KB -

Topology file of a TMS surface molecule in .itp format.

topol_2.5nm_1cat.top

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

Unknown - 2.5 KB -

Main topology file of the simulation box of the 2.5nm pore with 1 catalyst molecule in .top format.

topol_2.5nm_2cat.top

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

Unknown - 2.5 KB -

Main topology file of the simulation box of the 2.5nm pore with 2 catalyst molecules in .top format.

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