371 to 380 of 450 Results
Mar 1, 2024 -
Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data
Comma Separated Values - 2.2 KB -
MD5: 1ae25d97e35c3b1c6e672e05cb89a80b
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
ZIP Archive - 32.3 MB -
MD5: 06c3299d0e207f5ef0b31b0033473af8
Primary (molecular simulation data: trajectories, topologies, simulation parameters) for the calculation of solvation free energies. |
Mar 1, 2024 -
Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data
JSON - 5.7 KB -
MD5: 9e164f73d23ee1ef43508e5572c60532
PC-SAFT parameters for calculating solvation free energies, |
Mar 1, 2024 -
Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data
Markdown Text - 1.3 KB -
MD5: 94b6bdeff344e17ed904ccb08c6029f4
Information on how to use the data. |
Mar 1, 2024 -
Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data
Jupyter Notebook - 1.2 MB -
MD5: d014dee19d93c0e10f86134138e475cb
Jupyter notebook for recreating all figures of the publication. |
Mar 1, 2024 -
Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data
Plain Text - 91 B -
MD5: 13847886dda4a10a36b8a7e1ebe74e4d
Required python packages. |
Mar 1, 2024 -
Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data
Unknown - 1.5 KB -
MD5: b32b06198de7f765e8b3eadd5d1c2957
Gromacs simulation file for the generation step |
Mar 1, 2024 -
Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data
Comma Separated Values - 3.6 KB -
MD5: 46529fc17420327c1afc228f3814bbd3
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 - 1.0 KB -
MD5: 4d8207b6ca3d8c803372c8b3481ac3e5
Solvation free energies from PC-SAFT DFT, the PC-SAFT equation of state and experimental data from the MNSOL database. |
Jun 23, 2021 - Predicting Solvation Free Energies in Non-Polar Solvents using ClassicalDensity Functional Theory based on the PC-SAFT equation of state
Eller, Johannes; Matzerath, Tanja; van Westen, Thijs; Gross, Joachim, 2021, "Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene", https://doi.org/10.18419/DARUS-1734, DaRUS, V1
This data set contains the intramolecular configurations of the considered solute molecules in n-hexane, cyclohexane and benzene used to calculate solvation free energies using classical density functional theory based on the PC-SAFT equation of state. The files include the cartesian coordinates (x,y,z) and atom types of the General Amber Force Fie... |