SFB 1333 INF - Pleiss, Hansen

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1 to 4 of 4 Results

Data models, synthetic procedures, PXRD patterns, and analysis results for "Data-Model-Driven Management and Analysis of MOF Synthesis Data" Feb 3, 2026 Neubauer, Felix; Endo, Kenichi; Bender, Frederic; Çiftçi, Esengül; Hansen, Niels; Krause, Simon; Uekermann, Benjamin; Pleiss, Jürgen, 2026, "Data models, synthetic procedures, PXRD patterns, and analysis results for "Data-Model-Driven Management and Analysis of MOF Synthesis Data"", https://doi.org/10.18419/DARUS-5695, DaRUS, V1, UNF:6:fIE06pGj2HNCR4EEgN7DIw== [fileUNF] This dataset contains data models, synthesis procedures, PXRD patterns, and analysis results underlying the article “Data-Model-Driven Management and Analysis of MOF Synthesis Data”. It includes a data model for MOF synthesis based on XDL and two example MOF synthesis datasets (Fe–terephthalate MOFs and MOCOF-1) with procedures and experimental pro...
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 '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...

Data models, synthetic procedures, PXRD patterns, and analysis results for "Data-Model-Driven Management and Analysis of MOF Synthesis Data"

Feb 3, 2026

Neubauer, Felix; Endo, Kenichi; Bender, Frederic; Çiftçi, Esengül; Hansen, Niels; Krause, Simon; Uekermann, Benjamin; Pleiss, Jürgen, 2026, "Data models, synthetic procedures, PXRD patterns, and analysis results for "Data-Model-Driven Management and Analysis of MOF Synthesis Data"", https://doi.org/10.18419/DARUS-5695, DaRUS, V1, UNF:6:fIE06pGj2HNCR4EEgN7DIw== [fileUNF]

This dataset contains data models, synthesis procedures, PXRD patterns, and analysis results underlying the article “Data-Model-Driven Management and Analysis of MOF Synthesis Data”. It includes a data model for MOF synthesis based on XDL and two example MOF synthesis datasets (Fe–terephthalate MOFs and MOCOF-1) with procedures and experimental pro...

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 '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...

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