361 to 370 of 450 Results
Mar 1, 2024 -
Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data
JSON - 862.1 KB -
MD5: 192093b119359e8a3bfd92e99917d89b
Parameters for the calculation of solvation free energies with the PC-SAFT equation of state. |
Mar 1, 2024 -
Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data
Comma Separated Values - 2.1 KB -
MD5: 4a617020e969af84898da7ca0362b71c
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 - 4.6 KB -
MD5: 7bdd38f0afa086ba0541a99a3df4d82f
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 - 14.6 KB -
MD5: 16c793041778eb6065225747d68a5c49
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 - 4.8 KB -
MD5: 5e28c61cf6b0b782f0aa02d960fe3ff8
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
Unknown - 528 B -
MD5: d5fbcc179929eafc035feb8604f5c621
Gromacs simulation file for the minimization |
Mar 1, 2024 -
Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data
Comma Separated Values - 1.8 KB -
MD5: 0a48b4083786b92f45782f61b7d7a9dc
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
Unknown - 1.5 KB -
MD5: 107a8b20d01f79cdc2f03a27406a31e8
Gromacs simulation file for the npt simulation step |
Mar 1, 2024 -
Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data
Unknown - 1.4 KB -
MD5: c3c71c3f1fe451427662e3e9bb9106a5
Gromacs simulation file for the nvt simulation step |
Mar 1, 2024 -
Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data
Comma Separated Values - 3.1 KB -
MD5: b074de190232b07a67ab41822894aa20
Solvation free energies from PC-SAFT DFT, the PC-SAFT equation of state and experimental data from the MNSOL database. |