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Part 1: Document Description
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Citation |
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Title: |
Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene |
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Identification Number: |
doi:10.18419/darus-1734 |
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Distributor: |
DaRUS |
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Date of Distribution: |
2021-06-23 |
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Version: |
1 |
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Bibliographic Citation: |
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 |
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Citation |
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Title: |
Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene |
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Identification Number: |
doi:10.18419/darus-1734 |
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Authoring Entity: |
Eller, Johannes (Universität Stuttgart) |
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Matzerath, Tanja (Universität Stuttgart) |
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van Westen, Thijs (Universität Stuttgart) |
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Gross, Joachim (Universität Stuttgart) |
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Distributor: |
DaRUS |
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Access Authority: |
Gross, Joachim |
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Depositor: |
Eller, Johannes |
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Date of Deposit: |
2021-03-16 |
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Holdings Information: |
https://doi.org/10.18419/darus-1734 |
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Study Scope |
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Keywords: |
Engineering, Physics |
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Abstract: |
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 Field for all atomistic interactions sites. |
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Notes: |
Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) - Project Number 327154368 - SFB 1313. |
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Methodology and Processing |
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Sources Statement |
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Data Access |
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Other Study Description Materials |
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Related Publications |
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Citation |
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Title: |
Eller, J., Matzerath, T., van Westen, T., & Gross, J. (2021). Predicting solvation free energies in non-polar solvents using classical density functional theory based on the PC-SAFT equation of state. The Journal of chemical physics, 154(24), 244106. |
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Identification Number: |
10.1063/5.0051201 |
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Bibliographic Citation: |
Eller, J., Matzerath, T., van Westen, T., & Gross, J. (2021). Predicting solvation free energies in non-polar solvents using classical density functional theory based on the PC-SAFT equation of state. The Journal of chemical physics, 154(24), 244106. |
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butane.nml |
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application/vnd.enliven |
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decane.nml |
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application/vnd.enliven |
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ethane.nml |
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application/vnd.enliven |
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heptane.nml |
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application/vnd.enliven |
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hexane.nml |
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application/vnd.enliven |
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methane.nml |
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application/vnd.enliven |
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nonane.nml |
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application/vnd.enliven |
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octane.nml |
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application/vnd.enliven |
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pentane.nml |
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application/vnd.enliven |
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propane.nml |
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application/vnd.enliven |
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1_4-dichlorobenzene.nml |
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application/vnd.enliven |
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acetone.nml |
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application/vnd.enliven |
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butane.nml |
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application/vnd.enliven |
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chlorobenzene.nml |
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application/vnd.enliven |
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ethanol.nml |
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application/vnd.enliven |
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hexanol.nml |
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application/vnd.enliven |
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methanol.nml |
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application/vnd.enliven |
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o-xylene.nml |
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application/vnd.enliven |
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toluene.nml |
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application/vnd.enliven |
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1_4-dichlorobenzene.nml |
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application/vnd.enliven |
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acetone.nml |
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application/vnd.enliven |
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butane.nml |
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application/vnd.enliven |
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chlorobenzene.nml |
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application/vnd.enliven |
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ethanol.nml |
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application/vnd.enliven |
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hexanol.nml |
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application/vnd.enliven |
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methanol.nml |
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application/vnd.enliven |
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o-xylene.nml |
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application/vnd.enliven |
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toluene.nml |
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application/vnd.enliven |
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1-4_dichlorobenzene.nml |
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Notes: |
application/vnd.enliven |
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acetone.nml |
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application/vnd.enliven |
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benzene.nml |
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application/vnd.enliven |
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butane.nml |
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application/vnd.enliven |
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butanol.nml |
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application/vnd.enliven |
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chlorobenzene.nml |
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application/vnd.enliven |
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ethanol.nml |
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application/vnd.enliven |
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hexachlorobenzene.nml |
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application/vnd.enliven |
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hexanol.nml |
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application/vnd.enliven |
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m-xylene.nml |
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application/vnd.enliven |
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methanol.nml |
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application/vnd.enliven |