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Subject: Chemistry Subject: Computer and Information Science

11 to 20 of 27 Results

Enzymatically induced carbonate precipitation and its effect on capillary pressure-saturation relations of porous media - micro-XRCT dataset of high column (sample 4) Jul 12, 2022 - Publication: Enzymatically induced carbonate precipitation Ruf, Matthias; Hommel, Johannes; Steeb, Holger, 2022, "Enzymatically induced carbonate precipitation and its effect on capillary pressure-saturation relations of porous media - micro-XRCT dataset of high column (sample 4)", https://doi.org/10.18419/darus-2907, DaRUS, V1, UNF:6:ZBzSpg62B7xn5d+OtyUilg== [fileUNF] This dataset contains micro X-ray Computed Tomography (micro-XRCT) data sets (projection, reconstructed, and segmented images) from a sintered glass beads column packing with enzymatically induced carbonate precipitation. The prepared sintered glass beads column sample has a diam...
Enzymatically induced carbonate precipitation and its effect on capillary pressure-saturation relations of porous media - micro-XRCT dataset of medium column (sample 3) Jul 11, 2022 - Publication: Enzymatically induced carbonate precipitation Ruf, Matthias; Hommel, Johannes; Steeb, Holger, 2022, "Enzymatically induced carbonate precipitation and its effect on capillary pressure-saturation relations of porous media - micro-XRCT dataset of medium column (sample 3)", https://doi.org/10.18419/darus-2906, DaRUS, V1, UNF:6:jlP3pZtBY1BpGYRex5PnqA== [fileUNF] This dataset contains a micro X-ray Computed Tomography (micro-XRCT) data set (projection, reconstructed, and segmented images) from a sintered glass beads column packing with enzymatically induced carbonate precipitation. The prepared sintered glass beads column sample has a dia...
Data for: FAIR and scalable management of small-angle X-ray scattering data Jun 9, 2022 - SFB 1333 A4 - Bruckner group Giess, Torsten; Itzigehl, Selina; Range, Jan Peter; Bruckner, Johanna R.; Pleiss, Jürgen, 2022, "Data for: FAIR and scalable management of small-angle X-ray scattering data", https://doi.org/10.18419/darus-2842, DaRUS, V1 This dataset contains small-angle X-ray scattering (SAXS) measurements on various octyltrimethylammonium bromide (OTAB)/water and octyltrimethylammonium chloride (OTAC)/water mixtures at different mass fractions and temperatures, as well as analysis and visualization data thereof...
Movies of thin film water on rough NaCl surface Mar 25, 2022 - Thin Film Water on NaCl(100) Gravelle, Simon, 2022, "Movies of thin film water on rough NaCl surface", https://doi.org/10.18419/darus-2770, DaRUS, V1 Videos showing water molecules at a rough sodium chloride solid surface for different roughness and different water chemical potential. The force field for the water is TIP4P/epsilon (https://doi.org/10.1021/jp410865y), and the force field for the ions is from Loche et al. (https...
Molecular simulation scripts for thin film water on NaCl surface Mar 25, 2022 - Thin Film Water on NaCl(100) Gravelle, Simon, 2022, "Molecular simulation scripts for thin film water on NaCl surface", https://doi.org/10.18419/darus-2726, DaRUS, V1 LAMMPS and GROMACS molecular simulation input files. The system consists of thin film water confined in a 7 nm NaCl slit pore, and can be generated using the Python scripts in SystemGeneration. The simulation is either equilibrium molecular dynamics (EMD), non equilibrium molecul...
Movies of thin film water on NaCl(100) surface Mar 25, 2022 - Thin Film Water on NaCl(100) Gravelle, Simon, 2022, "Movies of thin film water on NaCl(100) surface", https://doi.org/10.18419/darus-2697, DaRUS, V1 Videos showing water molecules at a sodium chloride (NaCl) solid surface for different water content. The force field for the water is TIP4P/epsilon (https://doi.org/10.1021/jp410865y), and the force field for the ions is from Loche et al. (https://doi.org/10.1021/acs.jpcb.1c0530...
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-minimizati...
Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' Jan 11, 2022 - Molecular Simulation Kraus, Hamzeh; Rybka, Julia; Hansen, Niels, 2022, "Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis'", https://doi.org/10.18419/darus-488, DaRUS, V1 This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology and simulation parameter-files are provided for six simulations - two pore sizes of 9nm and 6nm, each with simulations of pure substrate, pure product and a...
Code for: Fast and Sample-Efficient Interatomic Neural Network Potentials for Molecules and Materials Based on Gaussian Moments Oct 15, 2021 - PN 6 Zaverkin, Viktor; Holzmüller, David; Steinwart, Ingo; Kästner, Johannes, 2021, "Code for: Fast and Sample-Efficient Interatomic Neural Network Potentials for Molecules and Materials Based on Gaussian Moments", https://doi.org/10.18419/darus-2136, DaRUS, V1 Code and documentation for the improved Gaussian Moments Neural Network (GM-NN). An updated version can be found on GitLab
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...

Enzymatically induced carbonate precipitation and its effect on capillary pressure-saturation relations of porous media - micro-XRCT dataset of high column (sample 4)

Jul 12, 2022 - Publication: Enzymatically induced carbonate precipitation

Ruf, Matthias; Hommel, Johannes; Steeb, Holger, 2022, "Enzymatically induced carbonate precipitation and its effect on capillary pressure-saturation relations of porous media - micro-XRCT dataset of high column (sample 4)", https://doi.org/10.18419/darus-2907, DaRUS, V1, UNF:6:ZBzSpg62B7xn5d+OtyUilg== [fileUNF]

This dataset contains micro X-ray Computed Tomography (micro-XRCT) data sets (projection, reconstructed, and segmented images) from a sintered glass beads column packing with enzymatically induced carbonate precipitation. The prepared sintered glass beads column sample has a diam...

Enzymatically induced carbonate precipitation and its effect on capillary pressure-saturation relations of porous media - micro-XRCT dataset of medium column (sample 3)

Jul 11, 2022 - Publication: Enzymatically induced carbonate precipitation

Ruf, Matthias; Hommel, Johannes; Steeb, Holger, 2022, "Enzymatically induced carbonate precipitation and its effect on capillary pressure-saturation relations of porous media - micro-XRCT dataset of medium column (sample 3)", https://doi.org/10.18419/darus-2906, DaRUS, V1, UNF:6:jlP3pZtBY1BpGYRex5PnqA== [fileUNF]

This dataset contains a micro X-ray Computed Tomography (micro-XRCT) data set (projection, reconstructed, and segmented images) from a sintered glass beads column packing with enzymatically induced carbonate precipitation. The prepared sintered glass beads column sample has a dia...

Data for: FAIR and scalable management of small-angle X-ray scattering data

Jun 9, 2022 - SFB 1333 A4 - Bruckner group

Giess, Torsten; Itzigehl, Selina; Range, Jan Peter; Bruckner, Johanna R.; Pleiss, Jürgen, 2022, "Data for: FAIR and scalable management of small-angle X-ray scattering data", https://doi.org/10.18419/darus-2842, DaRUS, V1

This dataset contains small-angle X-ray scattering (SAXS) measurements on various octyltrimethylammonium bromide (OTAB)/water and octyltrimethylammonium chloride (OTAC)/water mixtures at different mass fractions and temperatures, as well as analysis and visualization data thereof...

Movies of thin film water on rough NaCl surface

Mar 25, 2022 - Thin Film Water on NaCl(100)

Gravelle, Simon, 2022, "Movies of thin film water on rough NaCl surface", https://doi.org/10.18419/darus-2770, DaRUS, V1

Videos showing water molecules at a rough sodium chloride solid surface for different roughness and different water chemical potential. The force field for the water is TIP4P/epsilon (https://doi.org/10.1021/jp410865y), and the force field for the ions is from Loche et al. (https...

Molecular simulation scripts for thin film water on NaCl surface

Mar 25, 2022 - Thin Film Water on NaCl(100)

Gravelle, Simon, 2022, "Molecular simulation scripts for thin film water on NaCl surface", https://doi.org/10.18419/darus-2726, DaRUS, V1

LAMMPS and GROMACS molecular simulation input files. The system consists of thin film water confined in a 7 nm NaCl slit pore, and can be generated using the Python scripts in SystemGeneration. The simulation is either equilibrium molecular dynamics (EMD), non equilibrium molecul...

Movies of thin film water on NaCl(100) surface

Mar 25, 2022 - Thin Film Water on NaCl(100)

Gravelle, Simon, 2022, "Movies of thin film water on NaCl(100) surface", https://doi.org/10.18419/darus-2697, DaRUS, V1

Videos showing water molecules at a sodium chloride (NaCl) solid surface for different water content. The force field for the water is TIP4P/epsilon (https://doi.org/10.1021/jp410865y), and the force field for the ions is from Loche et al. (https://doi.org/10.1021/acs.jpcb.1c0530...

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-minimizati...

Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis'

Jan 11, 2022 - Molecular Simulation

Kraus, Hamzeh; Rybka, Julia; Hansen, Niels, 2022, "Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis'", https://doi.org/10.18419/darus-488, DaRUS, V1

This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology and simulation parameter-files are provided for six simulations - two pore sizes of 9nm and 6nm, each with simulations of pure substrate, pure product and a...

Code for: Fast and Sample-Efficient Interatomic Neural Network Potentials for Molecules and Materials Based on Gaussian Moments

Oct 15, 2021 - PN 6

Zaverkin, Viktor; Holzmüller, David; Steinwart, Ingo; Kästner, Johannes, 2021, "Code for: Fast and Sample-Efficient Interatomic Neural Network Potentials for Molecules and Materials Based on Gaussian Moments", https://doi.org/10.18419/darus-2136, DaRUS, V1

Code and documentation for the improved Gaussian Moments Neural Network (GM-NN). An updated version can be found on GitLab

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...

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