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Minimum-distance distribution function MDDF

However, the RDF(CM) is not appropriate when the solute is an elongated molecule, as it was discussed before, for the case of (3-carotene in several solvents [47] and benzophenone in water [50], In these cases of elongated solutes, an appropriate function is the minimum-distance distribution function (MDDF), where the histogram used to calculate the distribution function is not the distance between the CMs of solute-solvent, but the minimum distance between them. The MDDF is defined as... [Pg.168]

Fig. 6 Minimum distance distribution function (MDDF) for the syn and anti mesityl oxide isomers with polarized (a) and non-polarized (b) atomic charges... Fig. 6 Minimum distance distribution function (MDDF) for the syn and anti mesityl oxide isomers with polarized (a) and non-polarized (b) atomic charges...
See other pages where Minimum-distance distribution function MDDF is mentioned: [Pg.163]    [Pg.59]    [Pg.163]    [Pg.59]   
See also in sourсe #XX -- [ Pg.163 , Pg.168 ]



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