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Subject: Chemistry Funding Information Identifier: EXC 2075 - 390740016 Author Affiliation: University of Stuttgart

1 to 5 of 5 Results

Data for: 'EnzymeML-based modeling workflow: from raw data to kinetic parameters' Jan 9, 2024 - Institute of Biochemistry and Technical Biochemistry Häussler, Max, 2024, "Data for: 'EnzymeML-based modeling workflow: from raw data to kinetic parameters'", https://doi.org/10.18419/darus-3867, DaRUS, V1 Kinetic parameter estimates for small laccase (SLAC) catalyzed oxidation of ABTS, investigated across the temperature range between 25 °C and 45°C. This dataset contains the following files: Unprocessed absorption data from the respective enzyme assays (.txt) Derived calibration...
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...
Replication data for: "Interlayer Interactions as Design Tool for Large-Pore COFs" Jul 19, 2023 - SFB 1333 A3 - Lotsch group, MPI-FKF Emmerling, Sebastian; Schuldt, Robin; Bette, Sebastian; Yao, Liang; Dinnebier, Robert; Kästner, Johannes; Lotsch, Bettina, 2023, "Replication data for: "Interlayer Interactions as Design Tool for Large-Pore COFs"", https://doi.org/10.18419/darus-2728, DaRUS, V1 ABSTRACT: Covalent organic frameworks (COFs) with a pore size beyond 5 nm are still rarely seen in this emerging field. Besides obvious complications like the elaborated synthesis of large linkers with sufficient solubility, more subtle challenges regarding large-pore COF synthes...
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...

Data for: 'EnzymeML-based modeling workflow: from raw data to kinetic parameters'

Jan 9, 2024 - Institute of Biochemistry and Technical Biochemistry

Häussler, Max, 2024, "Data for: 'EnzymeML-based modeling workflow: from raw data to kinetic parameters'", https://doi.org/10.18419/darus-3867, DaRUS, V1

Kinetic parameter estimates for small laccase (SLAC) catalyzed oxidation of ABTS, investigated across the temperature range between 25 °C and 45°C. This dataset contains the following files: Unprocessed absorption data from the respective enzyme assays (.txt) Derived calibration...

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...

Replication data for: "Interlayer Interactions as Design Tool for Large-Pore COFs"

Jul 19, 2023 - SFB 1333 A3 - Lotsch group, MPI-FKF

Emmerling, Sebastian; Schuldt, Robin; Bette, Sebastian; Yao, Liang; Dinnebier, Robert; Kästner, Johannes; Lotsch, Bettina, 2023, "Replication data for: "Interlayer Interactions as Design Tool for Large-Pore COFs"", https://doi.org/10.18419/darus-2728, DaRUS, V1

ABSTRACT: Covalent organic frameworks (COFs) with a pore size beyond 5 nm are still rarely seen in this emerging field. Besides obvious complications like the elaborated synthesis of large linkers with sufficient solubility, more subtle challenges regarding large-pore COF synthes...

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...

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