Institute of Thermodynamics and Thermal Process Engineering

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7,871 to 7,880 of 8,106 Results

tms.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 - 5.6 KB - MD5: abe65c6adcef5b22f2544db9e282479d Topology file of a TMS surface molecule in .itp format.
topol_2.5nm_1cat.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: 2ca7a45fe64b60e378de5de06997a506 Main topology file of the simulation box of the 2.5nm pore with 1 catalyst molecule in .top format.
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.
Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations' Jul 12, 2021 Kessler, Christopher; Eller, Johannes; Gross, Joachim; Hansen, Niels, 2021, "Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations'", https://doi.org/10.18419/DARUS-1775, DaRUS, V1, UNF:6:kTnkyWKU1qxxwfkXXMvp8w== [fileUNF] This dataset contains results from classical Density Functional Theory (DFT) and Grand Canonical Monte Carlo (GCMC) Simulation. We report excellent agreement between the fluid theoretical approach (DFT), which is a more coarse grained approach and stochastic simulation (GCMC) on an atomistic level. For more detailed information please review the re...

tms.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 - 5.6 KB -

Topology file of a TMS surface molecule in .itp format.

topol_2.5nm_1cat.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 -

Main topology file of the simulation box of the 2.5nm pore with 1 catalyst molecule in .top format.

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 -

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 -

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 -

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 -

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 -

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 -

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 -

Visualization 6nm pore of a 1mus long simulation - 1s in the video corresponds to 12 ns simulation time.

Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations'

Jul 12, 2021

Kessler, Christopher; Eller, Johannes; Gross, Joachim; Hansen, Niels, 2021, "Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations'", https://doi.org/10.18419/DARUS-1775, DaRUS, V1, UNF:6:kTnkyWKU1qxxwfkXXMvp8w== [fileUNF]

This dataset contains results from classical Density Functional Theory (DFT) and Grand Canonical Monte Carlo (GCMC) Simulation. We report excellent agreement between the fluid theoretical approach (DFT), which is a more coarse grained approach and stochastic simulation (GCMC) on an atomistic level. For more detailed information please review the re...

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