In Section 1.1 of this Supporting Information, we present a formal derivation of the SWIG methodology and a rigorous proof that this method affords smooth potential energy surfaces. These arguments generalize the S-COSMO model of York and Karplus1 to more a more general class of PCMs.2–4 In slightly modified form, these arguments can be used to extend the FIXPVA method5 to these more general PC...

Separation of benzene and cyclohexane is one of the most important processes in the petrochemical industry. However, due to their close boiling points and azeotrope formation, it is difficult to separate cyclohexane and benzene by conventional distillation processes. In this work, five thiocynate-based ionic liquids were investigated as solvent for separation of benzene and cyclohexane using ex...

The COnductor-like Screening MOdel of solvent-solute interactions of Klamt and Schüürmann, COSMO, at the semiempirical AM1 level of MO calculations, augmented by limited singles and doubles configuration interaction, proves useful for the study of solvent induced shifts of fluorescence spectra. Optimization of geometry of ground S0 and excited S1 states for each solvent separately provides esti...

The ERA5 global reanalysis has been compared against a high-resolution regional (COSMO-REA6) by means of scale-separation diagnostics based on 2d Haar discrete wavelet transforms. presented method builds upon existing methods and enables the assessment bias, error skill for individual spatial scales, separately. A new score (evaluated random chance) Symmetric Bounded Efficiency are introduced. ...