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Subject: Chemistry Author Affiliation: University of Stuttgart Data Generation: Simulation

1 to 6 of 6 Results

Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition Dec 14, 2023 - Materials Design Jung, Jong Hyun; Forslund, Axel; Srinivasan, Prashanth; Grabowski, Blazej, 2023, "Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition", https://doi.org/10.18419/darus-3582, DaRUS, V1, UNF:6:PcXLVWUQ0T4geRQy0F0sgg== [fileUNF] Data for the publication, Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition, Phys. Rev. B 108, 184107 (2023). This data set contains 1) - the training sets (VASP files), - the low moment-tensor-potentia...
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...
Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials Jan 11, 2023 - Materials Design Jung, Jong Hyun; Srinivasan, Prashanth; Forslund, Axel; Grabowski, Blazej, 2023, "Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials", https://doi.org/10.18419/darus-3239, DaRUS, V1 Data for the publication High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials, npj Comput. Mater., DOI: 10.1038/s41524-022-00956-8 (2023) This data set contains - the training sets (VASP files), - the low mom...
Replication data of C6 group for: "A thermalized electrokinetics model including stochastic reactions suitable for multiscale simulations of reaction-advection-diffusion systems" Jul 20, 2022 - SFB 1333 C6 - Holm group, ICP Tischler, Ingo; Holm, Christian; Weeber, Rudolf; Kuron, Michael; Weik, Florian; Kaufmann, Robert, 2022, "Replication data of C6 group for: "A thermalized electrokinetics model including stochastic reactions suitable for multiscale simulations of reaction-advection-diffusion systems"", https://doi.org/10.18419/darus-2258, DaRUS, V1 All primary data files of measurements and processed data of the journal article mentioned under related publications from C6 group can be found here. The data is structured according to figures and schemes in the research article and contains the following data types: text files...
Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Mar 9, 2022 - Molecular Simulation Kraus, Hamzeh; Hansen, Niels, 2022, "Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'", https://doi.org/10.18419/darus-2154, DaRUS, V1 This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter files are provided for all simulations conducted within the paper. The simulation is divided into three steps, an energy-minimizati...
Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects' Apr 29, 2021 - Molecular Simulation Kobayashi, Takeshi; Kraus, Hamzeh; Hansen, Niels; Fyta, Maria, 2021, "Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'", https://doi.org/10.18419/darus-1138, DaRUS, V1 This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files are provided for the simulations discussed in the paper. The data of the final NVT production simulation run are stored for t...

Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition

Dec 14, 2023 - Materials Design

Jung, Jong Hyun; Forslund, Axel; Srinivasan, Prashanth; Grabowski, Blazej, 2023, "Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition", https://doi.org/10.18419/darus-3582, DaRUS, V1, UNF:6:PcXLVWUQ0T4geRQy0F0sgg== [fileUNF]

Data for the publication, Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition, Phys. Rev. B 108, 184107 (2023). This data set contains 1) - the training sets (VASP files), - the low moment-tensor-potentia...

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...

Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials

Jan 11, 2023 - Materials Design

Jung, Jong Hyun; Srinivasan, Prashanth; Forslund, Axel; Grabowski, Blazej, 2023, "Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials", https://doi.org/10.18419/darus-3239, DaRUS, V1

Data for the publication High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials, npj Comput. Mater., DOI: 10.1038/s41524-022-00956-8 (2023) This data set contains - the training sets (VASP files), - the low mom...

Replication data of C6 group for: "A thermalized electrokinetics model including stochastic reactions suitable for multiscale simulations of reaction-advection-diffusion systems"

Jul 20, 2022 - SFB 1333 C6 - Holm group, ICP

Tischler, Ingo; Holm, Christian; Weeber, Rudolf; Kuron, Michael; Weik, Florian; Kaufmann, Robert, 2022, "Replication data of C6 group for: "A thermalized electrokinetics model including stochastic reactions suitable for multiscale simulations of reaction-advection-diffusion systems"", https://doi.org/10.18419/darus-2258, DaRUS, V1

All primary data files of measurements and processed data of the journal article mentioned under related publications from C6 group can be found here. The data is structured according to figures and schemes in the research article and contains the following data types: text files...

Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Mar 9, 2022 - Molecular Simulation

Kraus, Hamzeh; Hansen, Niels, 2022, "Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'", https://doi.org/10.18419/darus-2154, DaRUS, V1

This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter files are provided for all simulations conducted within the paper. The simulation is divided into three steps, an energy-minimizati...

Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'

Apr 29, 2021 - Molecular Simulation

Kobayashi, Takeshi; Kraus, Hamzeh; Hansen, Niels; Fyta, Maria, 2021, "Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'", https://doi.org/10.18419/darus-1138, DaRUS, V1

This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files are provided for the simulations discussed in the paper. The data of the final NVT production simulation run are stored for t...

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