These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


Pubmed for Handhelds

PUBMED FOR HANDHELDS

Search MEDLINE/PubMed

  • Title: Comparative study on solvation free energy expressions in reference interaction site model integral equation theory.
    Author: Sato K, Chuman H, Ten-no S.
    Journal: J Phys Chem B; 2005 Sep 15; 109(36):17290-5. PubMed ID: 16853207.
    Abstract:
    The performance of the recently proposed partial wave (PW) free energy functional is compared with those of two previous expressions, Gaussian fluctuation (GF) and hypernetted chain (HNC), within the reference interaction site model framework. The applications to the calculations of ambient and supercritical water, solvation free energies of organic molecules, and partition coefficients clearly show that the PW and GF free energy expressions provide more reliable results than the HNC functional, indicating rather associative situations of geometry in ordinary liquids of medium-sized molecules.
    [Abstract] [Full Text] [Related] [New Search]