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Subject: Physics Funding Information Identifier: EXC 2075 - 390740016

1 to 10 of 53 Results

Replication Data for: Fully guaranteed and computable error bounds on the energy for periodic Kohn-Sham equations with convex density functionals Sep 6, 2024 - Institute of Applied Analysis and Numerical Simulation Bordignon, Andrea; Cances, Eric; Dusson, Geneviève; Kemlin, Gaspard; Lainez Reyes, Rafael; Stamm, Benjamin, 2024, "Replication Data for: Fully guaranteed and computable error bounds on the energy for periodic Kohn-Sham equations with convex density functionals", https://doi.org/10.18419/darus-4469, DaRUS, V1 Data for reproducibility of the numerical simulations of the research paper "Fully guaranteed and computable error bounds on the energy for periodic Kohn-Sham equations with convex density functionals". The .zip file contains everything needed to generate the plots shown in the p...
ApHIN - Autoencoder-based port-Hamiltonian Identification Networks (Software Package) Aug 27, 2024 - PN 7-6 Kneifl, Jonas; Rettberg, Johannes; Herb, Julius, 2024, "ApHIN - Autoencoder-based port-Hamiltonian Identification Networks (Software Package)", https://doi.org/10.18419/darus-4446, DaRUS, V1 Software package for data-driven identification of latent port-Hamiltonian systems. Abstract Conventional physics-based modeling techniques involve high effort, e.g.~time and expert knowledge, while data-driven methods often lack interpretability, structure, and sometimes reliabi...
Replication Data for: Emergence of Chemotactic Strategies with Multi-Agent Reinforcement Learning Aug 2, 2024 - Holm group Tovey, Samuel; Lohrmann, Christoph; Holm, Christian, 2024, "Replication Data for: Emergence of Chemotactic Strategies with Multi-Agent Reinforcement Learning", https://doi.org/10.18419/darus-4431, DaRUS, V1 Scripts used in the experiments and analysis presented in the paper.
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...
Replication Data for: Biocatalytic stereocontrolled head-to-tail cyclizations of unbiased terpenes as a tool in chemoenzymatic synthesis Jun 11, 2024 - Molecular Simulation Hansen, Niels; Markthaler, Daniel, 2024, "Replication Data for: Biocatalytic stereocontrolled head-to-tail cyclizations of unbiased terpenes as a tool in chemoenzymatic synthesis", https://doi.org/10.18419/darus-4135, DaRUS, V1 This data set 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 dou...
Supporting Information: Chemical Potential Differences in Nanoscopic Teflon/Kapton Capillaries Jun 6, 2024 - PN 1-8 Stärk, Philipp; Schlaich, Alexander, 2024, "Supporting Information: Chemical Potential Differences in Nanoscopic Teflon/Kapton Capillaries", https://doi.org/10.18419/darus-3149, DaRUS, V1 This is the repository holding the supporting information for atomistic Molecular Dynamics Simulations of Teflon/Kapton capillaries. Here we list the simulation input scripts as well as analysis scripts. See the README file for more information.
Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols May 23, 2024 - Institute of Thermodynamics and Thermal Process Engineering Fleck, Maximilian; Darouich, Samir; Hansen, Niels; Gross, Joachim, 2024, "Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols", https://doi.org/10.18419/darus-3824, DaRUS, V1 Supplementary material is provided for the Transferable Anisotropic Mie Potential Force Field for Alkanediols, including files for rerunning TURBOMOLE DFT calculations for 1,2-ethanediol and 1,3-propanediol. The dataset includes input files and results for the OCCO and OCCC torsi...
Data for: Formation of common preferential two-phase displacement pathways in porous media May 13, 2024 - Publication: Microfluidic experiments Vahid Dastjerdi, Samaneh; Karadimitriou, Nikolaos; Steeb, Holger, 2024, "Data for: Formation of common preferential two-phase displacement pathways in porous media", https://doi.org/10.18419/darus-3358, DaRUS, V1, UNF:6:NG0rsoMQg/q3l86T4e08Dw== [fileUNF] With the use of optical microscopy, microfluidic experiments took place in quasi-2D artificial porous media for a variety of cyclic displacement processes and boundary conditions, four of which are shared here. This Dataset contains the data presented in the related publication V...
GALÆXI Verification: Convergence Tests May 3, 2024 - Supplementary Data: GALÆXI Paper Kurz, Marius; Kempf, Daniel; Blind, Marcel P.; Kopper, Patrick; Offenhäuser, Philipp; Schwarz, Anna; Starr, Spencer; Keim, Jens; Beck, Andrea, 2024, "GALÆXI Verification: Convergence Tests", https://doi.org/10.18419/darus-4155, DaRUS, V1, UNF:6:vL1WFzY+Nmd1P5y9jFLWLg== [fileUNF] This Dataset contains the setup and the results of the convergence tests which are reported in the GALÆXI Paper (Section 5.1). The results are contained in the file results.txt. The used case is based on the method of manufactured solution. The detailed formulation is specified i...
GALÆXI Validation: Taylor-Green Vortex May 3, 2024 - Supplementary Data: GALÆXI Paper Kurz, Marius; Kempf, Daniel; Blind, Marcel P.; Kopper, Patrick; Offenhäuser, Philipp; Schwarz, Anna; Starr, Spencer; Keim, Jens; Beck, Andrea, 2024, "GALÆXI Validation: Taylor-Green Vortex", https://doi.org/10.18419/darus-4139, DaRUS, V1, UNF:6:Q71FGjHTEHnKVAq/VkFpXA== [fileUNF] This Dataset contains the test case definition and reference data for the Taylor-Green Vortex (TGV) test case which builds the validation test case in the GALÆXI Paper (Section 5). Incompressible TGV (Ma=0.1) according to (Link): J. DeBonis, Solutions of the Taylor–Green vortex p...

Replication Data for: Fully guaranteed and computable error bounds on the energy for periodic Kohn-Sham equations with convex density functionals

Sep 6, 2024 - Institute of Applied Analysis and Numerical Simulation

Bordignon, Andrea; Cances, Eric; Dusson, Geneviève; Kemlin, Gaspard; Lainez Reyes, Rafael; Stamm, Benjamin, 2024, "Replication Data for: Fully guaranteed and computable error bounds on the energy for periodic Kohn-Sham equations with convex density functionals", https://doi.org/10.18419/darus-4469, DaRUS, V1

Data for reproducibility of the numerical simulations of the research paper "Fully guaranteed and computable error bounds on the energy for periodic Kohn-Sham equations with convex density functionals". The .zip file contains everything needed to generate the plots shown in the p...

ApHIN - Autoencoder-based port-Hamiltonian Identification Networks (Software Package)

Aug 27, 2024 - PN 7-6

Kneifl, Jonas; Rettberg, Johannes; Herb, Julius, 2024, "ApHIN - Autoencoder-based port-Hamiltonian Identification Networks (Software Package)", https://doi.org/10.18419/darus-4446, DaRUS, V1

Software package for data-driven identification of latent port-Hamiltonian systems. Abstract Conventional physics-based modeling techniques involve high effort, e.g.~time and expert knowledge, while data-driven methods often lack interpretability, structure, and sometimes reliabi...

Replication Data for: Emergence of Chemotactic Strategies with Multi-Agent Reinforcement Learning

Aug 2, 2024 - Holm group

Tovey, Samuel; Lohrmann, Christoph; Holm, Christian, 2024, "Replication Data for: Emergence of Chemotactic Strategies with Multi-Agent Reinforcement Learning", https://doi.org/10.18419/darus-4431, DaRUS, V1

Scripts used in the experiments and analysis presented in the paper.

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...

Replication Data for: Biocatalytic stereocontrolled head-to-tail cyclizations of unbiased terpenes as a tool in chemoenzymatic synthesis

Jun 11, 2024 - Molecular Simulation

Hansen, Niels; Markthaler, Daniel, 2024, "Replication Data for: Biocatalytic stereocontrolled head-to-tail cyclizations of unbiased terpenes as a tool in chemoenzymatic synthesis", https://doi.org/10.18419/darus-4135, DaRUS, V1

This data set 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 dou...

Supporting Information: Chemical Potential Differences in Nanoscopic Teflon/Kapton Capillaries

Jun 6, 2024 - PN 1-8

Stärk, Philipp; Schlaich, Alexander, 2024, "Supporting Information: Chemical Potential Differences in Nanoscopic Teflon/Kapton Capillaries", https://doi.org/10.18419/darus-3149, DaRUS, V1

This is the repository holding the supporting information for atomistic Molecular Dynamics Simulations of Teflon/Kapton capillaries. Here we list the simulation input scripts as well as analysis scripts. See the README file for more information.

Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols

May 23, 2024 - Institute of Thermodynamics and Thermal Process Engineering

Fleck, Maximilian; Darouich, Samir; Hansen, Niels; Gross, Joachim, 2024, "Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols", https://doi.org/10.18419/darus-3824, DaRUS, V1

Supplementary material is provided for the Transferable Anisotropic Mie Potential Force Field for Alkanediols, including files for rerunning TURBOMOLE DFT calculations for 1,2-ethanediol and 1,3-propanediol. The dataset includes input files and results for the OCCO and OCCC torsi...

Data for: Formation of common preferential two-phase displacement pathways in porous media

May 13, 2024 - Publication: Microfluidic experiments

Vahid Dastjerdi, Samaneh; Karadimitriou, Nikolaos; Steeb, Holger, 2024, "Data for: Formation of common preferential two-phase displacement pathways in porous media", https://doi.org/10.18419/darus-3358, DaRUS, V1, UNF:6:NG0rsoMQg/q3l86T4e08Dw== [fileUNF]

With the use of optical microscopy, microfluidic experiments took place in quasi-2D artificial porous media for a variety of cyclic displacement processes and boundary conditions, four of which are shared here. This Dataset contains the data presented in the related publication V...

GALÆXI Verification: Convergence Tests

May 3, 2024 - Supplementary Data: GALÆXI Paper

Kurz, Marius; Kempf, Daniel; Blind, Marcel P.; Kopper, Patrick; Offenhäuser, Philipp; Schwarz, Anna; Starr, Spencer; Keim, Jens; Beck, Andrea, 2024, "GALÆXI Verification: Convergence Tests", https://doi.org/10.18419/darus-4155, DaRUS, V1, UNF:6:vL1WFzY+Nmd1P5y9jFLWLg== [fileUNF]

This Dataset contains the setup and the results of the convergence tests which are reported in the GALÆXI Paper (Section 5.1). The results are contained in the file results.txt. The used case is based on the method of manufactured solution. The detailed formulation is specified i...

GALÆXI Validation: Taylor-Green Vortex

May 3, 2024 - Supplementary Data: GALÆXI Paper

Kurz, Marius; Kempf, Daniel; Blind, Marcel P.; Kopper, Patrick; Offenhäuser, Philipp; Schwarz, Anna; Starr, Spencer; Keim, Jens; Beck, Andrea, 2024, "GALÆXI Validation: Taylor-Green Vortex", https://doi.org/10.18419/darus-4139, DaRUS, V1, UNF:6:Q71FGjHTEHnKVAq/VkFpXA== [fileUNF]

This Dataset contains the test case definition and reference data for the Taylor-Green Vortex (TGV) test case which builds the validation test case in the GALÆXI Paper (Section 5). Incompressible TGV (Ma=0.1) according to (Link): J. DeBonis, Solutions of the Taylor–Green vortex p...

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