351 to 360 of 450 Results
Mar 25, 2024 -
Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling
Fixed Field Text Data - 41.6 KB -
MD5: 98c945709352a47fd47ffabeb5aaf8ae
Velocity profile from NEMD simulations. |
Mar 25, 2024 -
Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling
Fixed Field Text Data - 41.6 KB -
MD5: ad513dfe239c54cff62356c5981c0b9a
Velocity profile from NEMD simulations. |
Mar 25, 2024 -
Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling
Fixed Field Text Data - 41.8 KB -
MD5: cca9f394cf7ae67e0da5bf833f8d6195
Velocity profile from NEMD simulations. |
Mar 1, 2024
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) and simulation parameter files (.mdp); 3) Results for solvation free... |
Mar 1, 2024 -
Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data
Comma Separated Values - 5.2 KB -
MD5: a97309de3dd6586de2f04a173415563d
Solvation free energies from PC-SAFT DFT, the PC-SAFT equation of state and experimental data from the MNSOL database. |
Mar 1, 2024 -
Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data
Tabular Data - 5.4 KB - 7 Variables, 75 Observations - UNF:6:a3LnX1fPfbEnPqBPUyqCew==
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Mar 1, 2024 -
Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data
Jupyter Notebook - 17.9 KB -
MD5: d6ea8c0acd6f60f6fa017fb768e99019
Jupyter notebook for calculating solvation free energies. |
Mar 1, 2024 -
Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data
Comma Separated Values - 6.9 KB -
MD5: eefe4ff0fa2bae8932a0c37660dea7a3
Solvation free energies from PC-SAFT DFT, the PC-SAFT equation of state and experimental data from the MNSOL database. |
Mar 1, 2024 -
Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data
Comma Separated Values - 2.7 KB -
MD5: 855fe5647c82f02eac3e91f40110d47a
Solvation free energies from PC-SAFT DFT, the PC-SAFT equation of state and experimental data from the MNSOL database. |
Mar 1, 2024 -
Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data
Tabular Data - 549 B - 1 Variables, 8 Observations - UNF:6:Fp0girSWdqoMqqDUGOHFTQ==
Solvation free energies from PC-SAFT DFT, the PC-SAFT equation of state and experimental data from the MNSOL database. |