SFB 1333 C5 - Groß/ Hansen group, ITT

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7,431 to 7,440 of 7,624 Results

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 - Institute of Thermodynamics and Thermal Process Engineering 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...
2_3_Dha_Tph_QEq.cif Jul 12, 2021 - Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations' chemical/x-cif - 18.8 KB - MD5: b70ba6005af2f9acf6a0bba12317fc60
C1.def Jul 12, 2021 - Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations' Plain Text - 579 B - MD5: 89755ad1115e56272908d24c2dc4ac06
C2.def Jul 12, 2021 - Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations' Plain Text - 652 B - MD5: b37e2d2171954d14237c53a90c9fd710
C4.def Jul 12, 2021 - Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations' Plain Text - 906 B - MD5: bdb9c6d4211b9def8e725f2d98f3ee41
conversion.py Jul 12, 2021 - Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations' Python Source Code - 1009 B - MD5: 10bbab7e7671f1aded7bfd02272d8008
DFT_Dha_298_ethane.tab Jul 12, 2021 - Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations' Tabular Data - 6.5 KB - 1 Variables, 51 Observations - UNF:6:jrEycN9PFbgfS6fSDc3Ivg==

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 - Institute of Thermodynamics and Thermal Process Engineering

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...

2_3_Dha_Tph_QEq.cif

Jul 12, 2021 - Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations'

chemical/x-cif - 18.8 KB -

C1.def

Jul 12, 2021 - Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations'

Plain Text - 579 B -

C2.def

Jul 12, 2021 - Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations'

Plain Text - 652 B -

C4.def

Jul 12, 2021 - Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations'

Plain Text - 906 B -