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Communication: Modeling charge-sign asymmetric solvation free energies with nonlinear boundary conditions

We show that charge-sign-dependent asymmetric hydration can be modeled accurately using linear Poisson theory after replacing the standard electric-displacement boundary condition with a simple nonlinear boundary condition. Using a single multiplicative scaling factor to determine atomic radii from...

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Detalhes bibliográficos
Main Authors: Bardhan, Jaydeep P., Knepley, Matthew G.
Formato: Artigo
Idioma:Inglês
Publicado em: American Institute of Physics 2014
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC4193973/
https://ncbi.nlm.nih.gov/pubmed/25296776
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4897324
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