Group contributions to the solvation free energy from MST continuum calculations
نویسندگان
چکیده
منابع مشابه
Group Contributions to the Solvation Free Energy from MST Continuum Calculations
Group contributions to the free energy of solvation in water and octanol as well as to the octanol/water partition coefficient have been determined from Miertus-Scrocco-Tomasi continuum calculations. Particular attention is paid to the influence exerted by the procedure used to carry out the charge normalization in the MST model, as well as to the formalism of the partitioning scheme. A good ag...
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ژورنال
عنوان ژورنال: Brazilian Journal of Physics
سال: 2004
ISSN: 0103-9733
DOI: 10.1590/s0103-97332004000100008