Institute of Thermodynamics and Thermal Process Engineering

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File Type: Other Publication Year: 2021

1 to 10 of 21 Results

benzene.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 - 6.3 KB - MD5: c2286257447efbb1be7eb32372378a14 Topology file of a benzene molecule in .itp format.
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.
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.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 - 48.3 KB - MD5: 50cdbac4cae91f5e4161286de63db57b Topology file of the molybdenum catalyst cation surface molecule in .itp format. In the manuscript, this structure is referred to as Mo1.
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.
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.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.

benzene.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 - 6.3 KB -

Topology file of a benzene molecule in .itp format.

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.