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research article

Self-consistent continuum solvation (SCCS): The case of charged systems

Dupont, C.
•
Andreussi, O.  
•
Marzari, N.  
2013
Journal Of Chemical Physics

The recently developed self-consistent continuum solvation model (SCCS) [O. Andreussi, I. Dabo, and N. Marzari, J. Chem. Phys. 136, 064102 (2012)] is applied here to charged species in aqueous solutions. Describing ions in solution represents a great challenge because of the large electrostatic interactions between the solute and the solvent. The SCCS model is tested over 106 monocharged species, both cations and anions, and we demonstrate its flexibility, notwithstanding its much reduced set of parameters, to describe charged species in solution. Remarkably low mean absolute errors are obtained with values of 2.27 and 5.54 kcal/mol for cations and anions, respectively. These results are comparable or better than the state of the art to describe solvation of charged species in water. Finally, differences of behavior between cations and anions are discussed. (C) 2013 AIP Publishing LLC.

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Type
research article
DOI
10.1063/1.4832475
Web of Science ID

WOS:000328636400012

Author(s)
Dupont, C.
Andreussi, O.  
Marzari, N.  
Date Issued

2013

Publisher

Amer Inst Physics

Published in
Journal Of Chemical Physics
Volume

139

Issue

21

Article Number

214110

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
Available on Infoscience
January 20, 2014
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/99977
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