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Dielectric response of concentrated NaCl aqueous solutions: Molecular dynamics simulations
2001
Journal of Chemical Physics
Ewald artifacts in computer simulations of ionic solvation and ion-ion interaction: A continuum electrostatics study In this paper we are investigating the effect of the dielectric environment on atomic Born radii used in generalized Born ͑GB͒ methods. Motivated by the Kirkwood expression for the reaction field of a single off-center charge in a spherical cavity, we are proposing extended formalisms for the calculation of Born radii as a function of external and internal dielectric constants.
doi:10.1063/1.1381055
fatcat:4oymx6zwunhtrmn3jwdplmvsru