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1 to 10 of 97 Results
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
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.
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
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.
buch17_Ru1A.engrad
Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'
Unknown - 12.1 KB - MD5: 44af2391a37e7b88dd2b6f4e4214561d
buch17_Ru1A.gbw
Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'
Unknown - 28.5 MB - MD5: 6ade326373895c2fc96cb675d2ad8d64
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