Institute of Thermodynamics and Thermal Process Engineering

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7,811 to 7,820 of 8,086 Results

topol_6nm_pure_product.top Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' Unknown - 497 B - MD5: 8f552e6bdb1cb644bc4342413493def9 Main topology file of the simulation box of the 6nm pore containing pure product in .top format.
topol_6nm_pure_substrate.top Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' Unknown - 493 B - MD5: b090d6c2a8c0441cb0fba01b2758d4b7 Main topology file of the simulation box of the 6nm pore containing pure substrate in .top format.
topol_9nm_mixture.top Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' Unknown - 532 B - MD5: 2bf8c54af261b58772bc5684a8a6fc4c Main topology file of the simulation box of the 9nm pore containing a mixture of substrate and product in .top format.
topol_9nm_pure_product.top Jan 11, 2022 - Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' Unknown - 524 B - MD5: 6f2ce8042574ee991dd7adb64b65c400 Main topology file of the simulation box of the 9nm pore containing pure product in .top format.
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.

topol_6nm_pure_product.top

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

Unknown - 497 B -

Main topology file of the simulation box of the 6nm pore containing pure product in .top format.

topol_6nm_pure_substrate.top

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

Unknown - 493 B -

Main topology file of the simulation box of the 6nm pore containing pure substrate in .top format.

topol_9nm_mixture.top

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

Unknown - 532 B -

Main topology file of the simulation box of the 9nm pore containing a mixture of substrate and product in .top format.

topol_9nm_pure_product.top

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

Unknown - 524 B -

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

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.

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