@article {597,
	title = {Continuum solvation models: Dissecting the free energy of solvation},
	journal = {Physical Chemistry Chemical Physics},
	volume = {5},
	year = {2003},
	month = {2003},
	pages = {3827 - 3836},
	abstract = {The most usual self-consistent reaction field (SCRF) continuum models for the description of solvation within the quantum mechanical (QM) framework are reviewed, trying to emphasize their common roots as well as the inherent approximations assumed in the calculation of the free energy of solvation. Particular attention is also paid to the specific features involved in the development of current state-of-the-art QM SCRF continuum models. This is used to discuss the need to maintain a close correspondence between each SCRF formalism and the specific details entailing its parametrization, as well as the need to be cautious in analyzing the balance between electrostatic and non-electrostatic contributions to the solvation free energy between different SCRF models. Finally, special emphasis is given to the post-processing of the free energy of solvation to derive parameters providing a compact picture of the ability of a molecule to interact with different solvents, which can be of particular interest in biopharmaceutical studies.},
	keywords = {consistent reaction field, density-functional   theory, electrostatic free-energy, iv atomic charges, molecular-surface area, mst-scrf   calculations, nonlinear   schrodinger-equation, nucleic-acid bases, simple computational model, solvent effect theories},
	isbn = {1463-9076},
	author = {F. J. Luque and Curutchet, Carles and Munoz-Muriedas,J. and A. Bidon-Chanal and Soteras,I. and Morreale,A. and Gelpi,J. L. and M. Orozco}
}
