Supporting information for “Polarizable continuum reaction-field solvation models affording smooth potential energy surfaces”
نویسندگان
چکیده
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 PCMs, although the FIXPVA method as described in Ref. 5 uses a different switching function that the one employed here. Our switching function is described in detail in Section 1.2.
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