DOI: 10.1063/1.4832475. Self-consistent continuum solvation (SCCS): The case of charged systems

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

10.1063/1.4832475

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

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.

Bibliography

Dupont, C., Andreussi, O., & Marzari, N. (2013). Self-consistent continuum solvation (SCCS): The case of charged systems. The Journal of Chemical Physics, 139(21).

Authors 3

C. Dupont (first)
O. Andreussi (additional)
N. Marzari (additional)

References 44 Referenced 109

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{'key': '2023080705162842800_c33', 'article-title': 'Electrostatics of continuum solvation models in periodic boundary conditions'} / Electrostatics of continuum solvation models in periodic boundary conditions
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{'key': '2023080705162842800_c35'}
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See supplementary material at http://dx.doi.org/10.1063/1.4832475 for the whole database of ions and additional results for anions.

Dates

Type	When
Created	11 years, 9 months ago (Dec. 4, 2013, 8:43 p.m.)
Deposited	2 years ago (Aug. 7, 2023, 1:16 a.m.)
Indexed	4 weeks, 1 day ago (Aug. 7, 2025, 4:27 p.m.)
Issued	11 years, 9 months ago (Dec. 4, 2013)
Published	11 years, 9 months ago (Dec. 4, 2013)
Published Online	11 years, 9 months ago (Dec. 4, 2013)
Published Print	11 years, 8 months ago (Dec. 7, 2013)

Funders 0

None

BibTeX

@article{Dupont_2013, title={Self-consistent continuum solvation (SCCS): The case of charged systems}, volume={139}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.4832475}, DOI={10.1063/1.4832475}, number={21}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Dupont, C. and Andreussi, O. and Marzari, N.}, year={2013}, month=dec }

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