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An Adiabatic Molecular Dynamics Method for the Calculation of Free Energy Profiles

✍ Scribed by Rosso, Lula; Tuckerman, Mark E.


Book ID
115494212
Publisher
Taylor and Francis Group
Year
2002
Tongue
English
Weight
307 KB
Volume
28
Category
Article
ISSN
0892-7022

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An improved method for the calculation of excess free energies of surface solutions is proposed. It is shown that, although the method is based on rigorous thermodynamic arguments, it is not free from nonthermodynamic parameters, which, as in the previous ones, may affect considerably the calculated