Institute of Thermodynamics and Thermal Process Engineering

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9,041 to 9,050 of 9,299 Results

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, representing the region accessible to the substrate and product molecules. Th...
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.
mo3_anion.gro Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' Unknown - 3.1 KB - MD5: 1f5fca83efd64015eb8892756fa3a26d Cartesian coordinates of a molybdenum catalyst anion molecule in .gro format. In the manuscript, this structure is referred to as Mo1.

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, representing the region accessible to the substrate and product molecules. Th...

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.