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41 to 50 of 93 Results
topol_2.5nm_2cat.top
Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'
Unknown - 2.5 KB - MD5: 3f7bcdd1ba802f159b6bfcbd4e6795e1
Main topology file of the simulation box of the 2.5nm pore with 2 catalyst molecules in .top format.
topol_5nm.top
Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'
Unknown - 2.7 KB - MD5: fc125b330bae083d7cf1cc38221f81a6
Main topology file of the simulation box of the 5nm pore in .top format.
topol_6nm.top
Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'
Unknown - 2.7 KB - MD5: a8ed85ea8d44d1b0c2cf1972879f0d5b
Main topology file of the simulation box of the 6nm pore in .top format.
video_2.5nm_1cat.mp4
Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'
MPEG-4 Video - 338.4 MB - MD5: 685ebfbf0ac702a2a5ee38c5cc03b3da
Visualization 2.5nm pore with 1 catalyst molecule of an 850ns long simulation - 1s in the video corresponds to 12 ns simulation time.
video_2.5nm_2cat.mp4
Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'
MPEG-4 Video - 453.3 MB - MD5: a488685862b05d0b60cfff96c4fdc8fc
Visualization 2.5nm pore with 2 catalyst molecules of an 850ns long simulation - 1s in the video corresponds to 12 ns simulation time.
video_5nm.mp4
Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'
MPEG-4 Video - 709.5 MB - MD5: 0fea36145183f5ec0cb3197d5ad065af
Visualization 5nm pore of a 1mus long simulation - 1s in the video corresponds to 12 ns simulation time.
video_6nm.mp4
Sep 14, 2021 - Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'
MPEG-4 Video - 800.1 MB - MD5: 73b1f70e11a7caa8a7fd0e9181901018
Visualization 6nm pore of a 1mus long simulation - 1s in the video corresponds to 12 ns simulation time.
atomtypes.atp
Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'
Unknown - 37.8 KB - MD5: 0f8889f396c5e4b291c50385cfa06e0b
gromacs forcefield atomtype
BMIm_OPLSAA_new_red.itp
Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'
application/vnd.shana.informed.formtemplate - 3.4 KB - MD5: 4d8d195ccd736bb3169789c48fd2aa11
gromacs forcefield BMIm
buch17_Ru1A_atom44.out
Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'
Unknown - 33.1 KB - MD5: e6693ba2f97c2beb6ddb42b4e745fbd7
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