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density_2.5.pdf
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
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...
fig_1.pdf
fig_1.pdf
Feb 10, 2021 - Supplementary material for 'PoreMS: A software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions'
Adobe PDF - 715.3 KB - MD5: 2b4b32e0ad2e18f372e22ded52a91103
Building block of beta-cristobalite viewed (a) from the xy-plane, (b) from the zy-plane and (c) from the xz-plane. Si and O atoms are coloured yellow and red, respectively.
fig_2.pdf
fig_2.pdf
Feb 10, 2021 - Supplementary material for 'PoreMS: A software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions'
Adobe PDF - 5.6 MB - MD5: 890845cf1575b43ebe24493871f14f29
Cylindrical RPLC mesopore model generated with PoreMS. (a) Side view of the simulation box indicating the length of the central silica block and the solvent reservoirs. (b) and (c) Front and side view, respectively, of the pierced silica block containing the 9nm diameter pore. T...
fig_3.pdf
fig_3.pdf
Feb 10, 2021 - Supplementary material for 'PoreMS: A software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions'
Adobe PDF - 19.0 KB - MD5: e28d19ca7402a3cab68e5ccce83b8c34
Functionalization at the interior (a,b) and exterior surface (c) of the generated cylindrical silica pore model for heterogeneous catalysis. (a) Ruthenium catalyst, (b) dimethoxydimethylsilyl (DMDMS) group, (c) trimethylsilyl (TMS) group.
fig_4.pdf
fig_4.pdf
Feb 10, 2021 - Supplementary material for 'PoreMS: A software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions'
Adobe PDF - 6.6 MB - MD5: 3d112c57076bb317a0d537c3f4b73dc4
Cylindrical catalytic mesopore model generated with PoreMS. (a) Side view of the simulation box indicating the length of the central silica block and the solvent reservoirs. (b) and (c) Front and side view, respectively, of the pierced silica block containing the 4.8nm pore. The...
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