PN 3

SimTech EXC 2075 Project Network 3 "Data-integrated model reduction for particles and continua"

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21 to 30 of 39 Results

Replication Data for: Solvent Effects on Structure and Screening in Confined Electrolytes Oct 19, 2023 - SFB 1333 A3 - Schlaich group, ICP Yang, Jie; Kondrat, Svyatoslav; Lian, Cheng; Liu, Honglai; Schlaich, Alexander; Holm, Christian, 2023, "Replication Data for: Solvent Effects on Structure and Screening in Confined Electrolytes", https://doi.org/10.18419/DARUS-3743, DaRUS, V1, UNF:6:KtlgApor9/WXUtTKp63TBw== [fileUNF] This is the repository holding the data and python scripts we used for creating the corresponding figures in the publication. Tabular files include the ion and solvent (for solvent-explicit simulations) densiies for a hard-sphere primitive electrolyte model confined between two charged hard walls determined via classical density functional theory l...
Replication Data for: A screening of results on the decay length in concentrated electrolytes Jul 19, 2023 - SFB 1333 A3 - Schlaich group, ICP Jäger, Henrik, 2023, "Replication Data for: A screening of results on the decay length in concentrated electrolytes", https://doi.org/10.18419/DARUS-3551, DaRUS, V1 This is the repository holding the inputs for atomistic Molecular Dynamics Simulations of nano-confined mica slabs as well as the outputs for cDFT calculations. Also, scripts for input generation and all analysis tools used are See the README file for more information.
Replication Data for: Strong impact of spin fluctuations on the antiphase boundaries of weak itinerant ferromagnetic Ni3Al Jun 30, 2023 - PN 3-10 Xu, Xiang; Zhang, Xi; Ruban, Andrei; Schmauder, Siegfried; Grabowski, Blazej, 2023, "Replication Data for: Strong impact of spin fluctuations on the antiphase boundaries of weak itinerant ferromagnetic Ni3Al", https://doi.org/10.18419/DARUS-3579, DaRUS, V1 Data for the publication " Strong impact of spin fluctuations on the antiphase boundaries of weak itinerant ferromagnetic Ni3Al", Acta Materialia, 255, doi: 10.1016/j.actamat.2023.118986. This data set contains the training sets (VASP files), the utilized moment-tensor-potentials (MTP) and the final thermodynamic database (properties) for the three...
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...
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: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals May 12, 2023 - Materials Design Forslund, Axel; Jung, Jong Hyun; Srinivasan, Prashanth; Grabowski, Blazej, 2023, "Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals", https://doi.org/10.18419/DARUS-3339, DaRUS, V1 Data for the publication Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals, Phys. Rev. B 107, 174309 (2023). This data set contains - the training sets (VASP files), - the low moment-tensor potentials (MTPs) and high-MTPs, - t...
Replication Data for: Port-Hamiltonian Fluid-Structure Interaction Modeling and Structure-Preserving Model Order Reduction of a Classical Guitar Apr 5, 2023 - Projects without PN Affiliation Rettberg, Johannes; Wittwar, Dominik; Buchfink, Patrick; Brauchler, Alexander; Ziegler, Pascal; Fehr, Jörg; Haasdonk, Bernard, 2023, "Replication Data for: Port-Hamiltonian Fluid-Structure Interaction Modeling and Structure-Preserving Model Order Reduction of a Classical Guitar", https://doi.org/10.18419/DARUS-3248, DaRUS, V1 This dataset includes the system matrices in velocity formulation and a parallel coordinates plot of the sensitivity analysis from the paper titled "Port-Hamiltonian Fluid-Structure Interaction Modeling and Structure-Preserving Model Order Reduction of a Classical Guitar". The system matrices can be used to perform further system reformulations acc...
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 both cases, the system is a polymer PEG bulk system. See the README fil...
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 successive GROMACS runs can be performed by running the runall.sh Bash...
Supplementary material for 'Structural basis for ninjurin-1 mediated plasma membrane rupture in lytic cell death' Mar 9, 2023 - PN 3-11 Degen, Morris; Santos, José Carlos; Pluhackova, Kristyna; Cebrero, Gonzalo; Ramos, Saray; Jankevicius, Gytis; Hartenian, Ella; Guillerm, Undina; Mari, Stefania A.; Kohl, Bastian; Müller, Daniel J.; Schanda, Paul; Maier, Timm; Perez, Camilo; Sieben, Christian; Broz, Petr; Hiller, Sebastian, 2023, "Supplementary material for 'Structural basis for ninjurin-1 mediated plasma membrane rupture in lytic cell death'", https://doi.org/10.18419/DARUS-3373, DaRUS, V1 Eukaryotic cells can undergo different forms of programmed cell death, many of which culminate in plasma membrane rupture (PMR) as the defining terminal event. PMR was long thought to be driven by osmotic pressure, until it was recently shown to be in many cases an active process, mediated by the protein ninjurin-1 (NINJ1). Here, we studied whether...

Replication Data for: Solvent Effects on Structure and Screening in Confined Electrolytes

Oct 19, 2023 - SFB 1333 A3 - Schlaich group, ICP

Yang, Jie; Kondrat, Svyatoslav; Lian, Cheng; Liu, Honglai; Schlaich, Alexander; Holm, Christian, 2023, "Replication Data for: Solvent Effects on Structure and Screening in Confined Electrolytes", https://doi.org/10.18419/DARUS-3743, DaRUS, V1, UNF:6:KtlgApor9/WXUtTKp63TBw== [fileUNF]

This is the repository holding the data and python scripts we used for creating the corresponding figures in the publication. Tabular files include the ion and solvent (for solvent-explicit simulations) densiies for a hard-sphere primitive electrolyte model confined between two charged hard walls determined via classical density functional theory l...

Replication Data for: A screening of results on the decay length in concentrated electrolytes

Jul 19, 2023 - SFB 1333 A3 - Schlaich group, ICP

Jäger, Henrik, 2023, "Replication Data for: A screening of results on the decay length in concentrated electrolytes", https://doi.org/10.18419/DARUS-3551, DaRUS, V1

This is the repository holding the inputs for atomistic Molecular Dynamics Simulations of nano-confined mica slabs as well as the outputs for cDFT calculations. Also, scripts for input generation and all analysis tools used are See the README file for more information.

Replication Data for: Strong impact of spin fluctuations on the antiphase boundaries of weak itinerant ferromagnetic Ni3Al

Jun 30, 2023 - PN 3-10

Xu, Xiang; Zhang, Xi; Ruban, Andrei; Schmauder, Siegfried; Grabowski, Blazej, 2023, "Replication Data for: Strong impact of spin fluctuations on the antiphase boundaries of weak itinerant ferromagnetic Ni3Al", https://doi.org/10.18419/DARUS-3579, DaRUS, V1

Data for the publication " Strong impact of spin fluctuations on the antiphase boundaries of weak itinerant ferromagnetic Ni3Al", Acta Materialia, 255, doi: 10.1016/j.actamat.2023.118986. This data set contains the training sets (VASP files), the utilized moment-tensor-potentials (MTP) and the final thermodynamic database (properties) for the three...

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...

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: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals

May 12, 2023 - Materials Design

Forslund, Axel; Jung, Jong Hyun; Srinivasan, Prashanth; Grabowski, Blazej, 2023, "Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals", https://doi.org/10.18419/DARUS-3339, DaRUS, V1

Data for the publication Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals, Phys. Rev. B 107, 174309 (2023). This data set contains - the training sets (VASP files), - the low moment-tensor potentials (MTPs) and high-MTPs, - t...

Replication Data for: Port-Hamiltonian Fluid-Structure Interaction Modeling and Structure-Preserving Model Order Reduction of a Classical Guitar

Apr 5, 2023 - Projects without PN Affiliation

Rettberg, Johannes; Wittwar, Dominik; Buchfink, Patrick; Brauchler, Alexander; Ziegler, Pascal; Fehr, Jörg; Haasdonk, Bernard, 2023, "Replication Data for: Port-Hamiltonian Fluid-Structure Interaction Modeling and Structure-Preserving Model Order Reduction of a Classical Guitar", https://doi.org/10.18419/DARUS-3248, DaRUS, V1

This dataset includes the system matrices in velocity formulation and a parallel coordinates plot of the sensitivity analysis from the paper titled "Port-Hamiltonian Fluid-Structure Interaction Modeling and Structure-Preserving Model Order Reduction of a Classical Guitar". The system matrices can be used to perform further system reformulations acc...

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 both cases, the system is a polymer PEG bulk system. See the README fil...

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 successive GROMACS runs can be performed by running the runall.sh Bash...

Supplementary material for 'Structural basis for ninjurin-1 mediated plasma membrane rupture in lytic cell death'

Mar 9, 2023 - PN 3-11

Degen, Morris; Santos, José Carlos; Pluhackova, Kristyna; Cebrero, Gonzalo; Ramos, Saray; Jankevicius, Gytis; Hartenian, Ella; Guillerm, Undina; Mari, Stefania A.; Kohl, Bastian; Müller, Daniel J.; Schanda, Paul; Maier, Timm; Perez, Camilo; Sieben, Christian; Broz, Petr; Hiller, Sebastian, 2023, "Supplementary material for 'Structural basis for ninjurin-1 mediated plasma membrane rupture in lytic cell death'", https://doi.org/10.18419/DARUS-3373, DaRUS, V1

Eukaryotic cells can undergo different forms of programmed cell death, many of which culminate in plasma membrane rupture (PMR) as the defining terminal event. PMR was long thought to be driven by osmotic pressure, until it was recently shown to be in many cases an active process, mediated by the protein ninjurin-1 (NINJ1). Here, we studied whether...

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