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Subject: Physics Publication Year: 2023 Deposit Date: 2022

1 to 10 of 12 Results

Data for "Functional completeness of planar Rydberg blockade structures" Aug 31, 2023 - Institute for Theoretical Physics III: Büchler Group Stastny, Simon; Büchler, Hans Peter; Lang, Nicolai, 2023, "Data for "Functional completeness of planar Rydberg blockade structures"", https://doi.org/10.18419/darus-3307, DaRUS, V1 This dataset includes the geometrical data for the Rydberg complexes depicted in Figures 5-10 of the paper "Functional completeness of planar Rydberg blockade structures". File types: FUNCTION@manual-vX.pdf: Plot of the Rydberg complex FUNCTION@manual-vX.json: Raw data of the Ryd...
Data for "Quantum fluctuations in one-dimensional supersolids" Aug 23, 2023 - Institute for Theoretical Physics III: Büchler Group Bühler, Chris; Ilg, Tobias; Büchler, Hans Peter, 2023, "Data for "Quantum fluctuations in one-dimensional supersolids"", https://doi.org/10.18419/darus-3296, DaRUS, V1 Mathematica file and dataset to reproduce the results in "Quantum fluctuations in one-dimensional supersolids". The Mathematica file "Quantumfluctuations.nb" created with Mathematica 12.0.0.0 contains all relevant functions and descriptions to reproduce the data used for the rela...
Numerical Data of Marangoni Test Case from "Visual Analysis of Interface Deformation in Multiphase Flow" Aug 2, 2023 - Institute of Aerospace Thermodynamics Steigerwald, Jonas, 2023, "Numerical Data of Marangoni Test Case from "Visual Analysis of Interface Deformation in Multiphase Flow"", https://doi.org/10.18419/darus-3143, DaRUS, V1 This dataset contains the numerical data of the Marangoni convection test case from the study "Visual Analysis of Interface Deformation in Multiphase Flow". In the two investigated scenarios, a water drop coalesce with an ethanol drop. In one case, solutocapillary driven flow phe...
Material for the paper "The possible role of lipid bilayer properties in the evolutionary disappearance of betaine lipids in seed plants." Jul 18, 2023 - BLinK Schlaich, Alexander, 2023, "Material for the paper "The possible role of lipid bilayer properties in the evolutionary disappearance of betaine lipids in seed plants."", https://doi.org/10.18419/darus-2360, DaRUS, V1 Simulation input scripts to produce the data presented in the manuscript "The possible role of lipid bilayer properties in the evolutionary disappearance of betaine lipids in seed plants." All simulations were carried out using the GROMACS simulation package. The folders contain...
Scripts and Data for "A Generalized Grand-Reaction-Method for Modelling the Exchange of Weak (Polyprotic) Acids between a Solution and a Weak Polyelectrolyte Phase" Jun 29, 2023 - Holm group Beyer, David; Holm, Christian, 2023, "Scripts and Data for "A Generalized Grand-Reaction-Method for Modelling the Exchange of Weak (Polyprotic) Acids between a Solution and a Weak Polyelectrolyte Phase"", https://doi.org/10.18419/darus-3255, DaRUS, V1 Simulation scripts, simulation data and plotting scripts for the paper "A Generalized Grand-Reaction-Method for Modelling the Exchange of Weak (Polyprotic) Acids between a Solution and a Weak Polyelectrolyte Phase". More information can be found in README.md. Some of the subdirec...
Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations" Mar 13, 2023 - Holm group Gravelle, Simon; Beyer, David; Brito, Mariano E.; Schlaich, Alexander; Holm, Christian, 2023, "Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"", https://doi.org/10.18419/darus-3313, DaRUS, V1 Simulations and data analysis scripts for the publication "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations". The dataset contains two types of simulation scripts: all-atom simulation (GROMACS) and coarse-grained simulations (ESPRESSO). In b...
Molecular simulation scripts for slit nanopores Mar 9, 2023 - NMR investigation of water confined by salt interface Gravelle, Simon; Holm, Christian; Schlaich, Alexander, 2023, "Molecular simulation scripts for slit nanopores", https://doi.org/10.18419/darus-3180, DaRUS, V1 GROMACS molecular simulation input files for slit nanopores made of NaCl and Na2SO4 solid walls, and filled with respectively NaCl and Na2SO4 solutions. Initial configuration with a given salt concentration can be generated using the Python script ConfigurationGenerator.py, and s...
Molecular simulation scripts for bulk solutions Mar 8, 2023 - NMR investigation of water confined by salt interface Gravelle, Simon; Holm, Christian; Schlaich, Alexander, 2023, "Molecular simulation scripts for bulk solutions", https://doi.org/10.18419/darus-3179, DaRUS, V1 GROMACS molecular simulation input files for bulk solutions of NaCl and Na2SO4. Initial configuration with different salt concentration can be generated using the Python script ConfigurationGenerator.py, and successive GROMACS runs can be performed by running the runall.sh Bash s...
Pre-trained and fine-tuned ANI models for: Transfer learning for chemically accurate interatomic neural network potentials Feb 20, 2023 - PN 6 Zaverkin, Viktor; Holzmüller, David; Bonfirraro, Luca; Kästner, Johannes, 2023, "Pre-trained and fine-tuned ANI models for: Transfer learning for chemically accurate interatomic neural network potentials", https://doi.org/10.18419/darus-3299, DaRUS, V1 Pre-trained and fine-tuned ANI models using the Gaussian Moments Neural Network (GM-NN) approach. Code for GM-NN implemented within the Tensorflow framework, including the respective documentation and tutorials, can be found on GitLab. The data represents TensorFlow v2 checkpoint...
Data for "Ground-state stability and excitation spectrum of a one-dimensional dipolar supersolid" Feb 14, 2023 - Institute for Theoretical Physics III: Büchler Group Ilg, Tobias; Büchler, Hans Peter, 2023, "Data for "Ground-state stability and excitation spectrum of a one-dimensional dipolar supersolid"", https://doi.org/10.18419/darus-3295, DaRUS, V1 Mathematica file and dataset to reproduce the results in "Ground-state stability and excitation spectrum of a one-dimensional dipolar supersolid". The Mathematica file "Groundstatestabiity.nb" created with Mathematica 12.0.0.0 contains all relevant functions and descriptions to r...

Data for "Functional completeness of planar Rydberg blockade structures"

Aug 31, 2023 - Institute for Theoretical Physics III: Büchler Group

Stastny, Simon; Büchler, Hans Peter; Lang, Nicolai, 2023, "Data for "Functional completeness of planar Rydberg blockade structures"", https://doi.org/10.18419/darus-3307, DaRUS, V1

This dataset includes the geometrical data for the Rydberg complexes depicted in Figures 5-10 of the paper "Functional completeness of planar Rydberg blockade structures". File types: FUNCTION@manual-vX.pdf: Plot of the Rydberg complex FUNCTION@manual-vX.json: Raw data of the Ryd...

Data for "Quantum fluctuations in one-dimensional supersolids"

Aug 23, 2023 - Institute for Theoretical Physics III: Büchler Group

Bühler, Chris; Ilg, Tobias; Büchler, Hans Peter, 2023, "Data for "Quantum fluctuations in one-dimensional supersolids"", https://doi.org/10.18419/darus-3296, DaRUS, V1

Mathematica file and dataset to reproduce the results in "Quantum fluctuations in one-dimensional supersolids". The Mathematica file "Quantumfluctuations.nb" created with Mathematica 12.0.0.0 contains all relevant functions and descriptions to reproduce the data used for the rela...

Numerical Data of Marangoni Test Case from "Visual Analysis of Interface Deformation in Multiphase Flow"

Aug 2, 2023 - Institute of Aerospace Thermodynamics

Steigerwald, Jonas, 2023, "Numerical Data of Marangoni Test Case from "Visual Analysis of Interface Deformation in Multiphase Flow"", https://doi.org/10.18419/darus-3143, DaRUS, V1

This dataset contains the numerical data of the Marangoni convection test case from the study "Visual Analysis of Interface Deformation in Multiphase Flow". In the two investigated scenarios, a water drop coalesce with an ethanol drop. In one case, solutocapillary driven flow phe...

Material for the paper "The possible role of lipid bilayer properties in the evolutionary disappearance of betaine lipids in seed plants."

Jul 18, 2023 - BLinK

Schlaich, Alexander, 2023, "Material for the paper "The possible role of lipid bilayer properties in the evolutionary disappearance of betaine lipids in seed plants."", https://doi.org/10.18419/darus-2360, DaRUS, V1

Simulation input scripts to produce the data presented in the manuscript "The possible role of lipid bilayer properties in the evolutionary disappearance of betaine lipids in seed plants." All simulations were carried out using the GROMACS simulation package. The folders contain...

Scripts and Data for "A Generalized Grand-Reaction-Method for Modelling the Exchange of Weak (Polyprotic) Acids between a Solution and a Weak Polyelectrolyte Phase"

Jun 29, 2023 - Holm group

Beyer, David; Holm, Christian, 2023, "Scripts and Data for "A Generalized Grand-Reaction-Method for Modelling the Exchange of Weak (Polyprotic) Acids between a Solution and a Weak Polyelectrolyte Phase"", https://doi.org/10.18419/darus-3255, DaRUS, V1

Simulation scripts, simulation data and plotting scripts for the paper "A Generalized Grand-Reaction-Method for Modelling the Exchange of Weak (Polyprotic) Acids between a Solution and a Weak Polyelectrolyte Phase". More information can be found in README.md. Some of the subdirec...

Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"

Mar 13, 2023 - Holm group

Gravelle, Simon; Beyer, David; Brito, Mariano E.; Schlaich, Alexander; Holm, Christian, 2023, "Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"", https://doi.org/10.18419/darus-3313, DaRUS, V1

Simulations and data analysis scripts for the publication "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations". The dataset contains two types of simulation scripts: all-atom simulation (GROMACS) and coarse-grained simulations (ESPRESSO). In b...

Molecular simulation scripts for slit nanopores

Mar 9, 2023 - NMR investigation of water confined by salt interface

Gravelle, Simon; Holm, Christian; Schlaich, Alexander, 2023, "Molecular simulation scripts for slit nanopores", https://doi.org/10.18419/darus-3180, DaRUS, V1

GROMACS molecular simulation input files for slit nanopores made of NaCl and Na2SO4 solid walls, and filled with respectively NaCl and Na2SO4 solutions. Initial configuration with a given salt concentration can be generated using the Python script ConfigurationGenerator.py, and s...

Molecular simulation scripts for bulk solutions

Mar 8, 2023 - NMR investigation of water confined by salt interface

Gravelle, Simon; Holm, Christian; Schlaich, Alexander, 2023, "Molecular simulation scripts for bulk solutions", https://doi.org/10.18419/darus-3179, DaRUS, V1

GROMACS molecular simulation input files for bulk solutions of NaCl and Na2SO4. Initial configuration with different salt concentration can be generated using the Python script ConfigurationGenerator.py, and successive GROMACS runs can be performed by running the runall.sh Bash s...

Pre-trained and fine-tuned ANI models for: Transfer learning for chemically accurate interatomic neural network potentials

Feb 20, 2023 - PN 6

Zaverkin, Viktor; Holzmüller, David; Bonfirraro, Luca; Kästner, Johannes, 2023, "Pre-trained and fine-tuned ANI models for: Transfer learning for chemically accurate interatomic neural network potentials", https://doi.org/10.18419/darus-3299, DaRUS, V1

Pre-trained and fine-tuned ANI models using the Gaussian Moments Neural Network (GM-NN) approach. Code for GM-NN implemented within the Tensorflow framework, including the respective documentation and tutorials, can be found on GitLab. The data represents TensorFlow v2 checkpoint...

Data for "Ground-state stability and excitation spectrum of a one-dimensional dipolar supersolid"

Feb 14, 2023 - Institute for Theoretical Physics III: Büchler Group

Ilg, Tobias; Büchler, Hans Peter, 2023, "Data for "Ground-state stability and excitation spectrum of a one-dimensional dipolar supersolid"", https://doi.org/10.18419/darus-3295, DaRUS, V1

Mathematica file and dataset to reproduce the results in "Ground-state stability and excitation spectrum of a one-dimensional dipolar supersolid". The Mathematica file "Groundstatestabiity.nb" created with Mathematica 12.0.0.0 contains all relevant functions and descriptions to r...

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