Molecular Simulation

Dataverse concerning Molecular simulation studies.

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481 to 490 of 587 Results

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.
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.gro Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' Unknown - 4.3 KB - MD5: 578637a1debaf32950f84bc0aa9fc091 Cartesian coordinates of a molybdenum catalyst cation surface molecule in .gro 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.
nvt.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: 2ffb2a0b811949e253c8cd80039f2d6e Simulation parameter file of the equilibration step in .mdp format.
pore_2.5nm_1cat.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: b0a45deafd9d984994e483d8789413e0 PoreMS object file of the 2.5nm pore with 1 catalyst molecule containing all pore properties in pickle format protocol version 3.
pore_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 - 9.1 MB - MD5: c7cbd92790d65aa9e93e1ca0750fdea1 PoreMS object file of the 2.5nm pore with 2 catalyst molecules containing all pore properties in pickle format protocol version 3.

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 -

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 -

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 -

Simulation parameter file of the energy-minimization step in .mdp format.