In this dataverse you can find all research data related to publications of the group generated within the context of CRC 1333.
Featured Dataverses

In order to use this feature you must have at least one published or linked dataverse.

Publish Dataverse

Are you sure you want to publish your dataverse? Once you do so it must remain published.

Publish Dataverse

This dataverse cannot be published because the dataverse it is in has not been published.

Delete Dataverse

Are you sure you want to delete your dataverse? You cannot undelete this dataverse.

Advanced Search

1 to 10 of 19 Results
Supplementary material to 'Machine Learning Prediction of Henry Coefficients of Polar and Nonpolar Gases in Covalent Organic Frameworks: Effects of Interlayer Shifts and Functionalization'
Apr 7, 2026 - Institute of Thermodynamics and Thermal Process Engineering
Nurhuda, Maryam; Teh, Tiong Wei; Packwood, Daniel; Hansen, Niels, 2026, "Supplementary material to 'Machine Learning Prediction of Henry Coefficients of Polar and Nonpolar Gases in Covalent Organic Frameworks: Effects of Interlayer Shifts and Functionalization'", https://doi.org/10.18419/DARUS-5781, DaRUS, V1, UNF:6:VGCNG6AIwbpDFjn2nWVA4w== [fileUNF]
Electronic supplementary materials for the publication stated below. Henry coefficients are calculated by Widom insertion (in RASPA 2.0.47). Contents: - Henry coefficients (CSV) - CoRE-COF original, slipped, and functionalized files (CIF) - RASPA input files.
Replication Data for: "Palladium Hydride Catalysts Confined in Silica Mesopores: Effects on Catalytic Enyne Cyclization"
Apr 2, 2026
Wimmer, Erik Jasper; Högler, Marc, 2026, "Replication Data for: "Palladium Hydride Catalysts Confined in Silica Mesopores: Effects on Catalytic Enyne Cyclization"", https://doi.org/10.18419/DARUS-5129, DaRUS, V1, UNF:6:PRcvl3sxtPpN96tzjitc4Q== [fileUNF]
All primary data files of measurement and processed data of the journal article mentioned under related publications from Estes group and Hansen group can be found here. The data ist structured according to the material names and chapters with the following data types: NMR (Bruker, .mnova), Adsorption data (.pdf), TEM (.TIF), MD simulations
Supplementary material for "Ethylene Oligomerization Under Confinement Using Supported Cr(II) and Cr(III) Catalysts"
Mar 9, 2026 - Institute of Thermodynamics and Thermal Process Engineering
Högler, Marc; Hansen, Niels, 2026, "Supplementary material for "Ethylene Oligomerization Under Confinement Using Supported Cr(II) and Cr(III) Catalysts"", https://doi.org/10.18419/DARUS-5511, DaRUS, V1
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files (directory mdp). Also Jupyter notebooks to load and display the results are uploaded.
Supplementary material for ''Ring-Expansion Metathesis Polymerization under Confinement"
Apr 3, 2025 - Institute of Thermodynamics and Thermal Process Engineering
Högler, Marc; Hansen, Niels, 2025, "Supplementary material for ''Ring-Expansion Metathesis Polymerization under Confinement"", https://doi.org/10.18419/DARUS-4537, DaRUS, V1
This dataset contains simulation input files, topologies and coordinate files in GROMACS format accompanying the mentioned publication. With the provided Jupyter notebooks the data can be visualized and also used for further analysis. We recommend viewing the data by choosing the option "tree".
Supplementary material for "Influence of water content on thermophysical properties of aqueous glyceline solutions predicted by molecular dynamics simulations"
Feb 14, 2025 - Institute of Thermodynamics and Thermal Process Engineering
Spera, Marcelle; Darouich, Samir; Pleiss, Jürgen; Hansen, Niels, 2025, "Supplementary material for "Influence of water content on thermophysical properties of aqueous glyceline solutions predicted by molecular dynamics simulations"", https://doi.org/10.18419/DARUS-4483, DaRUS, V1
This dataset contains force field files in GROMACS format accompanying the mentioned publication. The topology file is given for one specific composition and can be adapted by changing the number of molecules in the '[ molecules ]' block. The numerical data of all calculated thermophysical properties is provided in the XML-based IUPAC standard for...
Supplementary material for "Influence of Ionic Liquid Film Thickness and Flow Rate on Macrocyclization Efficiency and Selectivity in Supported Ionic Liquid-Liquid Phase Catalysis"
Jan 16, 2025 - Institute of Thermodynamics and Thermal Process Engineering
Högler, Marc; Kobayashi, Takeshi; Kraus, Hamzeh; Atwi, Boshra; Buchmeiser, Michael; Fyta, Maria; Hansen, Niels, 2025, "Supplementary material for "Influence of Ionic Liquid Film Thickness and Flow Rate on Macrocyclization Efficiency and Selectivity in Supported Ionic Liquid-Liquid Phase Catalysis"", https://doi.org/10.18419/DARUS-4063, DaRUS, V1
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication as well as GC-MS and NMR data. We recommend viewing the data by choosing the option "tree".
Supplementary material for "The Effects of Surfaces and Confinement on Formic Acid Dehydrogenation Catalyzed by an Immobilized Ru-H Complex: Insights from Molecular Simulation and Neutron Scattering"
Nov 4, 2024 - Institute of Thermodynamics and Thermal Process Engineering
Högler, Marc; Hansen, Niels, 2024, "Supplementary material for "The Effects of Surfaces and Confinement on Formic Acid Dehydrogenation Catalyzed by an Immobilized Ru-H Complex: Insights from Molecular Simulation and Neutron Scattering"", https://doi.org/10.18419/DARUS-3584, DaRUS, V1, UNF:6:UUPJqhG8eXR2naMF0KSYGQ== [fileUNF]
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files (directory mdp) are provided for bulk simulations of pure dioxane and formic acid as well as mixture of both in pore and bulk simulation. The pore simulation is divided into three steps, an energ...
Supplementary material for 'Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework: Simulation and Experiment'
Jul 8, 2024 - Institute of Thermodynamics and Thermal Process Engineering
Grunenberg, Lars; Kessler, Christopher; Teh, Tiong Wei; Schuldt, Robin; Heck, Fabian; Kästner, Johannes; Gross, Joachim; Hansen, Niels; Lotsch, Bettina V., 2024, "Supplementary material for 'Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework: Simulation and Experiment'", https://doi.org/10.18419/DARUS-3269, DaRUS, V1, UNF:6:vHsUiLwzEUUMiOsYM8xu+Q== [fileUNF]
This dataset contains input files and results from Grand Canonical Monte Carlo (GCMC) adsorption simulation and Molecular Dynamics (MD) Simulation. All data is presented in a jupyter notebook and for a fast overview without executing the notebook also as PDF-file. Furthermore the dataset contains the modified cif files of COF PI-3, including partia...
Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'
Sep 21, 2023 - Molecular Simulation
Kraus, Hamzeh; Högler, Marc; Hansen, Niels, 2023, "Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'", https://doi.org/10.18419/DARUS-3067, DaRUS, V1
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter files are provided for bulk phase simulations as well as for pore simulations with 14 different compounds. The pore simulations are divided into three steps, an energy-minimization, an NVT equilibratio...
Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study'
Apr 26, 2022 - Institute of Thermodynamics and Thermal Process Engineering
Kessler, Christopher; Schuldt, Robin; Emmerling, Sebastian; Lotsch, Bettina; Kästner, Johannes; Gross, Joachim; Hansen, Niels, 2022, "Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study'", https://doi.org/10.18419/DARUS-2308, DaRUS, V1, UNF:6:ifmtNZEZHi+MkSvB5rd1dw== [fileUNF]
This dataset contains results from Grand Canonical Monte Carlo (GCMC) Simulation (data/isotherms_sim/) and experiment (data/isotherms/exp). All Data is presented in a jupyter notebook and for a fast overview without executing the notebook also as pdf-file. Furthermore the dataset contains the modified cif files of COF LZU-1, including partial charg...
Add Data

Log in to create a dataverse or add a dataset.

Log In
Share Dataverse

Share this dataverse on your favorite social media networks.

Link Dataverse
Reset Modifications

Are you sure you want to reset the selected metadata fields? If you do this, any customizations (hidden, required, optional) you have done will no longer appear.