Institute of Thermodynamics and Thermal Process Engineering

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Publication Year: 2021

11 to 20 of 200 Results

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.
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.
index_2.5nm_1cat.ndx Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' Unknown - 2.2 MB - MD5: b402c8f705a31253e4287e0a628793c5 Index file of the simulation box of the 2.5nm pore with 1 catalyst molecule in .ndx format.
index_2.5nm_2cat.ndx Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' Unknown - 2.2 MB - MD5: dbd4de7bf4ff91fa9ba6a89c3975c66e Index file of the simulation box of the 2.5nm pore with 2 catalyst molecules in .ndx format.
index_5nm.ndx Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' Unknown - 1.9 MB - MD5: eebb653359427023e0bba92bc33c5486 Index file of the simulation box of the 5nm pore in .ndx format.
index_6nm.ndx Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' Unknown - 1.8 MB - MD5: 1745f855ef90402ef69624e3ae61fa15 Index file of the simulation box of the 6nm pore in .ndx format.
min.mdp Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' Unknown - 1007 B - MD5: b753eeeb3fdaeedfa1667f5e04c7d0b1 Simulation parameter file of the energy-minimization step in .mdp 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.

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.