Abstract
A geometrical method is suggested for representing a molecule by a smoothed region. The effective volume and surface area are calculated, which results in more adequate proportionality of interactant molecules compared to the classical van der Waals models.
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Lekomtsev, A.S., Chernyshev, I.V. Method for Smoothing the Boundaries of the Van Der Waals Models of Molecules. Journal of Structural Chemistry 44, 852–858 (2003). https://doi.org/10.1023/B:JORY.0000029824.94149.1d
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DOI: https://doi.org/10.1023/B:JORY.0000029824.94149.1d