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Affine-response model of molecular solvation of ions: Accurate predictions of asymmetric charging free energies

Two mechanisms have been proposed to drive asymmetric solvent response to a solute charge: a static potential contribution similar to the liquid-vapor potential, and a steric contribution associated with a water molecule's structure and charge distribution. In this work, we use free-energy pert...

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Autors principals: Bardhan, Jaydeep P., Jungwirth, Pavel, Makowski, Lee
Format: Artigo
Idioma:Inglês
Publicat: American Institute of Physics 2012
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Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC3470608/
https://ncbi.nlm.nih.gov/pubmed/23020318
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4752735
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