SFB 1333 C5 - Groß/ Hansen group, ITT

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Publication Year: 2021

1 to 10 of 192 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.
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.
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.
density_2.5.pdf Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' Adobe PDF - 43.0 KB - MD5: 85088e5186c8f482986b48b6b61765f5 Radial number density profiles of the carbonyl oxygen (red) and vinylic carbon (blue) in the substrate (solid lines) and product (dashed lines) as well as of ethene (yellow) in the 2.5 nm pores obtained from a 0.85 μs simulation in a model pore containing one catalyst in the cent...
diffusion.pdf Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' Adobe PDF - 27.3 KB - MD5: 393207ad125247e84c50ff8343835bfe Radial dependence of the axial self-diffusion coefficient of substrate (red) and product molecules (green) in the 5 nm pore (solid lines) and the 6 nm pore (dashed lines). The radial distance r from the pore center (where r = 0) is normalized by the effective pore radius, represe...
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.
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.

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.

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.

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.

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 -

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 -

Cartesian coordinates of the simulation box of the 6nm pore in .gro format.

density_2.5.pdf

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

Adobe PDF - 43.0 KB -

Radial number density profiles of the carbonyl oxygen (red) and vinylic carbon (blue) in the substrate (solid lines) and product (dashed lines) as well as of ethene (yellow) in the 2.5 nm pores obtained from a 0.85 μs simulation in a model pore containing one catalyst in the cent...

diffusion.pdf

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

Adobe PDF - 27.3 KB -

Radial dependence of the axial self-diffusion coefficient of substrate (red) and product molecules (green) in the 5 nm pore (solid lines) and the 6 nm pore (dashed lines). The radial distance r from the pore center (where r = 0) is normalized by the effective pore radius, represe...

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 -

Cartesian coordinates of a single ethene molecule in .gro 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.

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