Molecular Simulation

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Publication Year: 2021

31 to 40 of 97 Results

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.
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.

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.

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.

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