%0 Generic %1 eller2021supporting %A Eller, Johannes %A Matzerath, Tanja %A Westen, Thijs van %A Groß, Joachim %D 2021 %K %R 10.18419/darus-1734 %T Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene %X 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.

@misc{eller2021supporting, 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.}, added-at = {2023-12-20T10:53:54.000+0100}, affiliation = {Eller, Johannes/Universität Stuttgart, Matzerath, Tanja/Universität Stuttgart, van Westen, Thijs/Universität Stuttgart, Gross, Joachim/Universität Stuttgart}, author = {Eller, Johannes and Matzerath, Tanja and Westen, Thijs van and Groß, Joachim}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/2151118d729ac347fca055f8e840c5428/unibiblio}, doi = {10.18419/darus-1734}, howpublished = {Dataset}, interhash = {416efafccaa15fb29217bbcb72e917a3}, intrahash = {151118d729ac347fca055f8e840c5428}, keywords = {}, note = {Related to: 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. doi: 10.1063/5.0051201}, orcid-numbers = {Eller, Johannes/0000-0002-3244-8999, Matzerath, Tanja/0000-0001-6587-4911, van Westen, Thijs/0000-0002-0878-8731, Gross, Joachim/0000-0001-8632-357X}, timestamp = {2023-12-20T09:53:54.000+0100}, title = {Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene}, year = 2021 }