@article{bd3450fdc91048a0a0f029de96fdc00c,
title = "Cavitation contribution to the free energy of solvation.: Comparison of different formalisms in the context of MST calculations",
abstract = "We present a systematic study on the contribution of the cavitation term to the solvation free energy of a series of small neutral molecules. Different approaches to the calculation of the cavitation term in MST-SCRF calculations of the solvation free energy are analyzed. Optimum van der Waals parameters to be used with different definitions of cavitation contributions are obtained for water, chloroform and carbon tetrachloride.",
keywords = "Electrostatic free-energy, Scaled particle theory, Aqueous solvation, Cavity formation, Continuum model, Molecular liquids, Ab-initio, Solvent, Water, Parametrization",
author = "Carles Colominas and Luque, {F. Javier} and Jordi Teixid{\'o} and Modesto Orozco",
note = "Funding Information: We thank Dr. Tomasi for a copy of his version of MonsterGauss program that was modified by us to perform this study. This work was supported by the Centre de Supercomputaci{\'o} de Catalunya (CESCA, Mol. Recog. Project), and by the Spanish DGICYT PB96-1005). ",
year = "1999",
month = jan,
day = "1",
doi = "10.1016/S0301-0104(98)00333-4",
language = "English",
volume = "240",
pages = "253--264",
journal = "Chemical Physics",
issn = "0301-0104",
publisher = "Elsevier B.V.",
number = "1-2",
}