Institute of Thermodynamics and Thermal Process Engineering

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9,031 to 9,040 of 9,299 Results

topol_9nm_pure_substrate.top Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' Unknown - 501 B - MD5: 67d56574287c1bfe148b377ca2ebfaec Main topology file of the simulation box of the 9nm pore containing pure substrate in .top format.
DoubleDecoupling.tar.gz Nov 25, 2021 - Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B' Gzip Archive - 291.5 MB - MD5: 8d02b26f3e61997c947c6fecbae2a403 Contains simulation data (in-/output, scripts) from alchemical double decoupling
UmbrellaSampling.tar.gz Nov 25, 2021 - Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B' Gzip Archive - 3.4 MB - MD5: c700659d5c6c890fdac4b1d9dff636ce Contains simulation data (in-/output, scripts) from Umbrella Sampling
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.
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.
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 center (a) or two catalysts close to the pore mouth (b). The shaded areas...

topol_9nm_pure_substrate.top

Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis'

Unknown - 501 B -

Main topology file of the simulation box of the 9nm pore containing pure substrate in .top format.

DoubleDecoupling.tar.gz

Nov 25, 2021 - Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'

Gzip Archive - 291.5 MB -

Contains simulation data (in-/output, scripts) from alchemical double decoupling

UmbrellaSampling.tar.gz

Nov 25, 2021 - Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'

Gzip Archive - 3.4 MB -

Contains simulation data (in-/output, scripts) from Umbrella Sampling

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 -

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 -

Topology file of a benzene molecule in .itp format.

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 -

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 -

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 -

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 -

Cartesian coordinates of the simulation box of the 6nm pore in .gro format.

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 -

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 center (a) or two catalysts close to the pore mouth (b). The shaded areas...

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