DaRUS

Metrics

3,771,161 Downloads

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.

161 to 170 of 171 Results

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 'Entropic barrier of water permeation through single-file channels' Jun 30, 2023 - PN 3-11 Wachlmayr, Johann; Fläschner, Gotthold; Pluhackova, Kristyna; Sandtner, Walter; Siligan, Christine; Horner, Andreas, 2023, "Supplementary Material for 'Entropic barrier of water permeation through single-file channels'", https://doi.org/10.18419/DARUS-3390, DaRUS, V1 Facilitated water permeation through narrow biological channels is fundamental for all forms of life. This process involves dehydration of bulk water entering the single-file region and hydrogen bond formation with channel lining amino acid residues. Despite its significance in health and disease as well as for biotechnological applications the ene...
Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' Sep 14, 2021 - Molecular Simulation Kraus, Hamzeh; Hansen, Niels, 2021, "Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'", https://doi.org/10.18419/DARUS-1752, DaRUS, V1 This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files (directory Mdp) are provided for four simulations - a 2.5 nm pore with one catalyst molecule, a 2.5 nm pore with two catalyst molecules, a 5 nm pore, and a 6 nm pore, all without surface function...
Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems May 26, 2023 - Materials Design Gubaev, Konstantin; Zaverkin, Viktor; Srinivasan, Prashanth; Duff, Andrew; Kästner, Johannes; Grabowski, Blazej, 2023, "Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems", https://doi.org/10.18419/DARUS-3516, DaRUS, V1 Data for the publication "Performance of two complementary machine-learned potentials in modelling chemically complex systems", npj. Comp. Mat. This data set contains the datasets of structures in cfg and npz formats INCAR file which was used for VASP calculations python script for reading npz format These are essentially the 2-, 3-, and 4-componen...
Data for: 'EnzymeML-based modeling workflow: from raw data to kinetic parameters' Jan 9, 2024 - Institute of Biochemistry Häussler, Max, 2024, "Data for: 'EnzymeML-based modeling workflow: from raw data to kinetic parameters'", https://doi.org/10.18419/DARUS-3867, DaRUS, V1 Kinetic parameter estimates for small laccase (SLAC) catalyzed oxidation of ABTS, investigated across the temperature range between 25 °C and 45°C. This dataset contains the following files: Unprocessed absorption data from the respective enzyme assays (.txt) Derived calibration data for the respective calibration measurements (.json) EnzymeML Docu...
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 '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 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Mar 9, 2022 - Molecular Simulation Kraus, Hamzeh; Hansen, Niels, 2022, "Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'", https://doi.org/10.18419/DARUS-2154, DaRUS, V1 This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter files are provided for all simulations conducted within the paper. The simulation is divided into three steps, an energy-minimization, an NVT equilibration, and an NVT production simulation run. Provid...
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 ''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 'Entropic barrier of water permeation through single-file channels'

Jun 30, 2023 - PN 3-11

Wachlmayr, Johann; Fläschner, Gotthold; Pluhackova, Kristyna; Sandtner, Walter; Siligan, Christine; Horner, Andreas, 2023, "Supplementary Material for 'Entropic barrier of water permeation through single-file channels'", https://doi.org/10.18419/DARUS-3390, DaRUS, V1

Facilitated water permeation through narrow biological channels is fundamental for all forms of life. This process involves dehydration of bulk water entering the single-file region and hydrogen bond formation with channel lining amino acid residues. Despite its significance in health and disease as well as for biotechnological applications the ene...

Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'

Sep 14, 2021 - Molecular Simulation

Kraus, Hamzeh; Hansen, Niels, 2021, "Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'", https://doi.org/10.18419/DARUS-1752, DaRUS, V1

This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files (directory Mdp) are provided for four simulations - a 2.5 nm pore with one catalyst molecule, a 2.5 nm pore with two catalyst molecules, a 5 nm pore, and a 6 nm pore, all without surface function...

Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems

May 26, 2023 - Materials Design

Gubaev, Konstantin; Zaverkin, Viktor; Srinivasan, Prashanth; Duff, Andrew; Kästner, Johannes; Grabowski, Blazej, 2023, "Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems", https://doi.org/10.18419/DARUS-3516, DaRUS, V1

Data for the publication "Performance of two complementary machine-learned potentials in modelling chemically complex systems", npj. Comp. Mat. This data set contains the datasets of structures in cfg and npz formats INCAR file which was used for VASP calculations python script for reading npz format These are essentially the 2-, 3-, and 4-componen...

Data for: 'EnzymeML-based modeling workflow: from raw data to kinetic parameters'

Jan 9, 2024 - Institute of Biochemistry

Häussler, Max, 2024, "Data for: 'EnzymeML-based modeling workflow: from raw data to kinetic parameters'", https://doi.org/10.18419/DARUS-3867, DaRUS, V1

Kinetic parameter estimates for small laccase (SLAC) catalyzed oxidation of ABTS, investigated across the temperature range between 25 °C and 45°C. This dataset contains the following files: Unprocessed absorption data from the respective enzyme assays (.txt) Derived calibration data for the respective calibration measurements (.json) EnzymeML Docu...

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 '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 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Mar 9, 2022 - Molecular Simulation

Kraus, Hamzeh; Hansen, Niels, 2022, "Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'", https://doi.org/10.18419/DARUS-2154, DaRUS, V1

This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter files are provided for all simulations conducted within the paper. The simulation is divided into three steps, an energy-minimization, an NVT equilibration, and an NVT production simulation run. Provid...

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...

Add Data

Share Dataverse

Link Dataverse

Reset Modifications