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Funding Information Agency: DFG Data Generation: Prediction Author Affiliation: Universität Stuttgart

1 to 8 of 8 Results

Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling Mar 25, 2024 - A01: Molecular detail in ﬂuid simulations: Density Functional Theory within component and momentum balances Bursik, Benjamin; Stierle, Rolf; Schlaich, Alexander; Rehner, Philipp; Gross, Joachim, 2024, "Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling", https://doi.org/10.18419/darus-3769, DaRUS, V1 This data set contains data of three categories: 1) LAMMPS input files (.lammps), postprocessing python script (.py) and density and velocity profiles (.dat) from NEMD. 2) DFT three-dimensional density profiles (.npy) for all systems. 3) Jupyter notebooks (.ipynb) for the calcula...
Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data Mar 1, 2024 - A01: Molecular detail in ﬂuid simulations: Density Functional Theory within component and momentum balances Bursik, Benjamin; Eller, Johannes; Gross, Joachim, 2024, "Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data", https://doi.org/10.18419/darus-3756, DaRUS, V1, UNF:6:0QTV2eSt2s5RktyiTCTmAg== [fileUNF] This dataset contains three types of data: 1) Jupyter notebooks (.ipynb) for the calculation of solvation free energies and for the recreation of all figures in the publication; 2) Gromacs files containing the solute and solvent topology (.gro, .itp, .top), the trajectories (.trr...
Replication Data for: "Deep learning-based estimation of the neutral body posture considering three-dimensional local joint angles" Nov 28, 2023 - Neutral Body Posture Lerge, Patrick; Nölle, Lennart Vincent; Schmitt, Syn, 2023, "Replication Data for: "Deep learning-based estimation of the neutral body posture considering three-dimensional local joint angles"", https://doi.org/10.18419/darus-3793, DaRUS, V1 This dataset contains the pose estimation results from the third-party framework "PARE" (Max Planck Institute for Intelligent Systems) and the pose averaging script (Matlab, Mathworks, Natick, MA) to obtain the joint angle results described in the paper "Deep learning-based estim...
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, 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...
Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state' Aug 26, 2022 - Institute of Thermodynamics and Thermal Process Engineering Zimmermann, Nils Edvin Richard; Guevara-Carrion, Gabriela; Vrabec, Jadran; Hansen, Niels, 2022, "Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state'", https://doi.org/10.18419/darus-2996, DaRUS, V2 Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state' (N. E. R. Zimmermann, G. Guevara-Carrion, J. Vrabec, N. Hansen, Adv. Theory Simul., 2022) containing scripts, packages, and files to re-create and...
Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction' May 4, 2022 - Institute of Thermodynamics and Thermal Process Engineering Fleck, Maximilian; Markthaler, Daniel; Stankiewicz, Bartosz; Hansen, Niels, 2022, "Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction'", https://doi.org/10.18419/darus-2132, DaRUS, V1, UNF:6:8wyFNcxoOTcKA+4ZpSWLAg== [fileUNF] Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction' containing files to (re-)execute GROMACS simulations performed during the mutation study. This dataset contains simulation input files in GROMACS format accompanying the mention...
Publication data for: "Noble metal location in porous supports determined by reaction with phosphines - data from Dyballa group" Mar 12, 2021 - SFB 1333 C1 - Dyballa group, ITC Rieg, Carolin, 2021, "Publication data for: "Noble metal location in porous supports determined by reaction with phosphines - data from Dyballa group"", https://doi.org/10.18419/darus-1253, DaRUS, V1 Different phosphines (PR3, R= phenyl, 4-methoxyphenyl) are demonstrated to be useful probe molecules for the spatial location and quantification of noble metal (NM) atoms within mesoporous and microporous support materials, such as silica A200, mesoporous SBA-15, and different ze...
Replication data for "Importance of Specific Substrate Utilization by Microbes in Microbially Enhanced Coal-Bed Methane Production: A Modelling Study" Jul 31, 2020 - Emmert2020a Emmert, Simon; Class, Holger; Davis, Katherine; Gerlach, Robin, 2020, "Replication data for "Importance of Specific Substrate Utilization by Microbes in Microbially Enhanced Coal-Bed Methane Production: A Modelling Study"", https://doi.org/10.18419/darus-636, DaRUS, V1, UNF:6:etoZeSymT82caAlH+cVtVA== [fileUNF] This contains the generated DuMuX model output (VTK files), extracted output (Python script) and plots (png) for the publication "Importance of Specific Substrate Utilization by Microbes in Microbially Enhanced Coal-Bed Methane Production: A Modelling Study" in International Jour...

Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling

Mar 25, 2024 - A01: Molecular detail in ﬂuid simulations: Density Functional Theory within component and momentum balances

Bursik, Benjamin; Stierle, Rolf; Schlaich, Alexander; Rehner, Philipp; Gross, Joachim, 2024, "Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling", https://doi.org/10.18419/darus-3769, DaRUS, V1

This data set contains data of three categories: 1) LAMMPS input files (.lammps), postprocessing python script (.py) and density and velocity profiles (.dat) from NEMD. 2) DFT three-dimensional density profiles (.npy) for all systems. 3) Jupyter notebooks (.ipynb) for the calcula...

Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data

Mar 1, 2024 - A01: Molecular detail in ﬂuid simulations: Density Functional Theory within component and momentum balances

Bursik, Benjamin; Eller, Johannes; Gross, Joachim, 2024, "Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data", https://doi.org/10.18419/darus-3756, DaRUS, V1, UNF:6:0QTV2eSt2s5RktyiTCTmAg== [fileUNF]

This dataset contains three types of data: 1) Jupyter notebooks (.ipynb) for the calculation of solvation free energies and for the recreation of all figures in the publication; 2) Gromacs files containing the solute and solvent topology (.gro, .itp, .top), the trajectories (.trr...

Replication Data for: "Deep learning-based estimation of the neutral body posture considering three-dimensional local joint angles"

Nov 28, 2023 - Neutral Body Posture

Lerge, Patrick; Nölle, Lennart Vincent; Schmitt, Syn, 2023, "Replication Data for: "Deep learning-based estimation of the neutral body posture considering three-dimensional local joint angles"", https://doi.org/10.18419/darus-3793, DaRUS, V1

This dataset contains the pose estimation results from the third-party framework "PARE" (Max Planck Institute for Intelligent Systems) and the pose averaging script (Matlab, Mathworks, Natick, MA) to obtain the joint angle results described in the paper "Deep learning-based estim...

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, 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...

Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state'

Aug 26, 2022 - Institute of Thermodynamics and Thermal Process Engineering

Zimmermann, Nils Edvin Richard; Guevara-Carrion, Gabriela; Vrabec, Jadran; Hansen, Niels, 2022, "Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state'", https://doi.org/10.18419/darus-2996, DaRUS, V2

Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state' (N. E. R. Zimmermann, G. Guevara-Carrion, J. Vrabec, N. Hansen, Adv. Theory Simul., 2022) containing scripts, packages, and files to re-create and...

Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction'

May 4, 2022 - Institute of Thermodynamics and Thermal Process Engineering

Fleck, Maximilian; Markthaler, Daniel; Stankiewicz, Bartosz; Hansen, Niels, 2022, "Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction'", https://doi.org/10.18419/darus-2132, DaRUS, V1, UNF:6:8wyFNcxoOTcKA+4ZpSWLAg== [fileUNF]

Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction' containing files to (re-)execute GROMACS simulations performed during the mutation study. This dataset contains simulation input files in GROMACS format accompanying the mention...

Publication data for: "Noble metal location in porous supports determined by reaction with phosphines - data from Dyballa group"

Mar 12, 2021 - SFB 1333 C1 - Dyballa group, ITC

Rieg, Carolin, 2021, "Publication data for: "Noble metal location in porous supports determined by reaction with phosphines - data from Dyballa group"", https://doi.org/10.18419/darus-1253, DaRUS, V1

Different phosphines (PR3, R= phenyl, 4-methoxyphenyl) are demonstrated to be useful probe molecules for the spatial location and quantification of noble metal (NM) atoms within mesoporous and microporous support materials, such as silica A200, mesoporous SBA-15, and different ze...

Replication data for "Importance of Specific Substrate Utilization by Microbes in Microbially Enhanced Coal-Bed Methane Production: A Modelling Study"

Jul 31, 2020 - Emmert2020a

Emmert, Simon; Class, Holger; Davis, Katherine; Gerlach, Robin, 2020, "Replication data for "Importance of Specific Substrate Utilization by Microbes in Microbially Enhanced Coal-Bed Methane Production: A Modelling Study"", https://doi.org/10.18419/darus-636, DaRUS, V1, UNF:6:etoZeSymT82caAlH+cVtVA== [fileUNF]

This contains the generated DuMuX model output (VTK files), extracted output (Python script) and plots (png) for the publication "Importance of Specific Substrate Utilization by Microbes in Microbially Enhanced Coal-Bed Methane Production: A Modelling Study" in International Jour...

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