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Subject: Physics Author Affiliation: Universität Stuttgart Publication Year: 2021

1 to 10 of 20 Results

Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B' Nov 25, 2021 - Molecular Simulation Markthaler, Daniel; Hansen, Niels, 2021, "Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'", https://doi.org/10.18419/darus-2104, DaRUS, V1 This dataset contains all relevant simulation input files (topologies, coordinates, simulation parameters), generated simulation output (final configurations, time series of collective variables) together with scripts used for set-up and analysis of the umbrella sampling and doub...
Replication Data for: Scalable production of solid-immersion lenses for quantum emitters in silicon carbide Nov 15, 2021 - 3rd Physics Institute Sardi, Fiammetta, 2021, "Replication Data for: Scalable production of solid-immersion lenses for quantum emitters in silicon carbide", https://doi.org/10.18419/darus-2083, DaRUS, V1, UNF:6:WT2hLsr015Q+Y9l/lrLoDA== [fileUNF] Data to replicate the experimental data plots in the paper: Fig. 1d, e: AFM scans of SIL before the etching and after the etching, possibility to see how the mask changed in the etching process; Fig. 2a, b, c: Confoscal scan of the all SIL, g2 measurements of one defect inside th...
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
Replication Data for: Simulation of flow in deformable fractures using a quasi-Newton based partitioned coupling approach Oct 7, 2021 - Simulation of flow in deformable fractures using a quasi-Newton based partitioned coupling approach Jaust, Alexander; Schmidt, Patrick, 2021, "Replication Data for: Simulation of flow in deformable fractures using a quasi-Newton based partitioned coupling approach", https://doi.org/10.18419/darus-1778, DaRUS, V1 This repository contains simulation data and postprocessing scripts used in the publication: Schmidt, P., Jaust, A., Steeb, H., Schulte, M.: "Simulation of flow in deformable fractures using a quasi-Newton based partitioned coupling approach". Computational Geosciences (2022). do...
Supplementary material for the paper "Control effort for microswimmers" Sep 27, 2021 - Control effort for microswimmer systems Riede, Julia Maria, 2021, "Supplementary material for the paper "Control effort for microswimmers"", https://doi.org/10.18419/darus-1179, DaRUS, V1 Supplementary Material. The Matlab scripts were used to create the data (i.e. particle trajectories with different optimisations) for the Paper "The control effort to steer self-propelled microswimmers depends on their morphology: comparing circular and linear movement of symmetr...
Replication Data for: Nanofabricated and integrated colour centres in silicon carbide with high-coherence spin-optical properties Sep 16, 2021 - 3rd Physics Institute Kaiser, Florian, 2021, "Replication Data for: Nanofabricated and integrated colour centres in silicon carbide with high-coherence spin-optical properties", https://doi.org/10.18419/darus-2107, DaRUS, V1, UNF:6:kKKhF3wNW92MLzgUUL83Bw== [fileUNF] CSV data sets to reproduce all plots in the paper and the Supplementary Information.
Hydrogen Database Aug 24, 2021 - ITP1 - Wunner Group Schimeczek, Christoph, 2021, "Hydrogen Database", https://doi.org/10.18419/darus-2118, DaRUS, V1 Hydrogen Database This dataset contains energies of hydrogen states as well as transition energies and dipole strengths in dependence of the magnetic field strength given in β, where β = B / B0 with the reference magnetic field strength B0 = 4.70103×105 T. The energies are given...
Simulation input scripts for "Electronic screening using a virtual Thomas-Fermi fluid for predicting wetting and phase transitions of ionic liquids at metal surfaces" Aug 20, 2021 - Paper Nature Materials 2021 Schlaich, Alexander, 2021, "Simulation input scripts for "Electronic screening using a virtual Thomas-Fermi fluid for predicting wetting and phase transitions of ionic liquids at metal surfaces"", https://doi.org/10.18419/darus-2115, DaRUS, V1 This dataset includes the basic simulation scripts needed in order to reproduce the data shown in "Electronic screening using a virtual Thomas-Fermi fluid for predicting wetting and phase transitions of ionic liquids at metal surfaces". The folder structure corresponds to the ind...
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...
Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene Jun 23, 2021 - Predicting Solvation Free Energies in Non-Polar Solvents using ClassicalDensity Functional Theory based on the PC-SAFT equation of state Eller, Johannes; Matzerath, Tanja; van Westen, Thijs; Gross, Joachim, 2021, "Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene", https://doi.org/10.18419/darus-1734, DaRUS, V1 This data set contains the intramolecular configurations of the considered solute molecules in n-hexane, cyclohexane and benzene used to calculate solvation free energies using classical density functional theory based on the PC-SAFT equation of state. The files include the carte...

Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'

Nov 25, 2021 - Molecular Simulation

Markthaler, Daniel; Hansen, Niels, 2021, "Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'", https://doi.org/10.18419/darus-2104, DaRUS, V1

This dataset contains all relevant simulation input files (topologies, coordinates, simulation parameters), generated simulation output (final configurations, time series of collective variables) together with scripts used for set-up and analysis of the umbrella sampling and doub...

Replication Data for: Scalable production of solid-immersion lenses for quantum emitters in silicon carbide

Nov 15, 2021 - 3rd Physics Institute

Sardi, Fiammetta, 2021, "Replication Data for: Scalable production of solid-immersion lenses for quantum emitters in silicon carbide", https://doi.org/10.18419/darus-2083, DaRUS, V1, UNF:6:WT2hLsr015Q+Y9l/lrLoDA== [fileUNF]

Data to replicate the experimental data plots in the paper: Fig. 1d, e: AFM scans of SIL before the etching and after the etching, possibility to see how the mask changed in the etching process; Fig. 2a, b, c: Confoscal scan of the all SIL, g2 measurements of one defect inside th...

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

Replication Data for: Simulation of flow in deformable fractures using a quasi-Newton based partitioned coupling approach

Oct 7, 2021 - Simulation of flow in deformable fractures using a quasi-Newton based partitioned coupling approach

Jaust, Alexander; Schmidt, Patrick, 2021, "Replication Data for: Simulation of flow in deformable fractures using a quasi-Newton based partitioned coupling approach", https://doi.org/10.18419/darus-1778, DaRUS, V1

This repository contains simulation data and postprocessing scripts used in the publication: Schmidt, P., Jaust, A., Steeb, H., Schulte, M.: "Simulation of flow in deformable fractures using a quasi-Newton based partitioned coupling approach". Computational Geosciences (2022). do...

Supplementary material for the paper "Control effort for microswimmers"

Sep 27, 2021 - Control effort for microswimmer systems

Riede, Julia Maria, 2021, "Supplementary material for the paper "Control effort for microswimmers"", https://doi.org/10.18419/darus-1179, DaRUS, V1

Supplementary Material. The Matlab scripts were used to create the data (i.e. particle trajectories with different optimisations) for the Paper "The control effort to steer self-propelled microswimmers depends on their morphology: comparing circular and linear movement of symmetr...

Replication Data for: Nanofabricated and integrated colour centres in silicon carbide with high-coherence spin-optical properties

Sep 16, 2021 - 3rd Physics Institute

Kaiser, Florian, 2021, "Replication Data for: Nanofabricated and integrated colour centres in silicon carbide with high-coherence spin-optical properties", https://doi.org/10.18419/darus-2107, DaRUS, V1, UNF:6:kKKhF3wNW92MLzgUUL83Bw== [fileUNF]

CSV data sets to reproduce all plots in the paper and the Supplementary Information.

Hydrogen Database

Aug 24, 2021 - ITP1 - Wunner Group

Schimeczek, Christoph, 2021, "Hydrogen Database", https://doi.org/10.18419/darus-2118, DaRUS, V1

Hydrogen Database This dataset contains energies of hydrogen states as well as transition energies and dipole strengths in dependence of the magnetic field strength given in β, where β = B / B0 with the reference magnetic field strength B0 = 4.70103×105 T. The energies are given...

Simulation input scripts for "Electronic screening using a virtual Thomas-Fermi fluid for predicting wetting and phase transitions of ionic liquids at metal surfaces"

Aug 20, 2021 - Paper Nature Materials 2021

Schlaich, Alexander, 2021, "Simulation input scripts for "Electronic screening using a virtual Thomas-Fermi fluid for predicting wetting and phase transitions of ionic liquids at metal surfaces"", https://doi.org/10.18419/darus-2115, DaRUS, V1

This dataset includes the basic simulation scripts needed in order to reproduce the data shown in "Electronic screening using a virtual Thomas-Fermi fluid for predicting wetting and phase transitions of ionic liquids at metal surfaces". The folder structure corresponds to the ind...

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...

Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene

Jun 23, 2021 - Predicting Solvation Free Energies in Non-Polar Solvents using ClassicalDensity Functional Theory based on the PC-SAFT equation of state

Eller, Johannes; Matzerath, Tanja; van Westen, Thijs; Gross, Joachim, 2021, "Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene", https://doi.org/10.18419/darus-1734, DaRUS, V1

This data set contains the intramolecular configurations of the considered solute molecules in n-hexane, cyclohexane and benzene used to calculate solvation free energies using classical density functional theory based on the PC-SAFT equation of state. The files include the carte...

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