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31 to 40 of 46 Results
Institute for Theoretical Physics IV(Universität Stuttgart)
May 31, 2023
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 f...
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 (VAS...
micro-XRCT data sets and in situ measured ultrasonic wave propagation of pre-stressed monodisperse rubber and glass particle mixtures with 10%, 20%, and 30% volume rubber content: samples 2 and 3
May 4, 2023 - Publication: Particulate systems
Ruf, Matthias; Taghizadeh, Kianoosh; Steeb, Holger, 2023, "micro-XRCT data sets and in situ measured ultrasonic wave propagation of pre-stressed monodisperse rubber and glass particle mixtures with 10%, 20%, and 30% volume rubber content: samples 2 and 3", https://doi.org/10.18419/darus-3437, DaRUS, V1, UNF:6:LyvQPm+lMHvJ9Z4neyxihA== [fileUNF]
This dataset contains 12 micro X-ray Computed Tomography (micro-XRCT) data sets from scans of cylindrical particulate mixture samples (diameter 80 mm; unloaded height 80 mm) under different uniaxial compression loads. The samples consist of monodisperse stiff (glass) and soft (ru...
micro-XRCT data sets and in situ measured ultrasonic wave propagation of pre-stressed monodisperse rubber and glass particle mixtures with 10%, 20%, 40%, and 60% volume rubber content: sample 1
May 4, 2023 - Publication: Particulate systems
Ruf, Matthias; Taghizadeh, Kianoosh; Steeb, Holger, 2023, "micro-XRCT data sets and in situ measured ultrasonic wave propagation of pre-stressed monodisperse rubber and glass particle mixtures with 10%, 20%, 40%, and 60% volume rubber content: sample 1", https://doi.org/10.18419/darus-3436, DaRUS, V1, UNF:6:B6SNTx6Co9kvBdKrEWyCwA== [fileUNF]
This dataset contains 8 micro X-ray Computed Tomography (micro-XRCT) data sets from scans of cylindrical particulate mixture samples (diameter 80 mm; unloaded height 80 mm) under different uniaxial compression loads. The samples consist of monodisperse stiff (glass) and soft (rub...
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...
NMR investigation of water confined by salt interface(Universität Stuttgart)
Mar 3, 2023C01: A Lattice-Boltzmann investigation of two-phase electrolyte flow in porous structures with morphology alterations and tunable interfacial wetting behaviour
Molecular dynamics input scripts.
PN 3-11(Universität Stuttgart)
Feb 28, 2023PN 3
Biological Molecular Dynamics Simulations
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