Applicability of a thermodynamic cycle approach for a force field parametrization targeting non-aqueous solvation free energies. - Andreas Mecklenfeld; Gabriele Raabe (J. Comput. Aided Mol. Des., 2020)

Genetic Parameterization of Interfacial Force Fields Based on Classical Bulk Force Fields and Ab Initio Data: Application to the Methanol-ZnO Interfaces. - Gerardo Valadez Huerta; Gabriele Raabe (J. Chem. Inf. Model., 2020)

Molecular dynamics studies of the solubility behavior of carbon dioxide (CO2), difluoromethane (R-32), 1-chloro-3,3,3-trifluoropropene (R-1233zd(E)) and 2,3,3,3-tetrafluoro-1-propene (R-1234yf) in pentaerythritol tetra(2-ethylhexanoate) (PEB8), pentaerythritol tetrabutyrate (PEC4) and pentaerythritol tetraoctanoate (PEC8). - Jan Bode; Gabriele Raabe (J. Comput. Chem., 2023)