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Molecular mechanics models for the image charge, a comment on "including image charge effects in the molecular dynamics simulations of molecules on metal surfaces".

  • Author(s): Steinmann, Stephan N
  • Fleurat-Lessard, Paul
  • Götz, Andreas W
  • Michel, Carine
  • Ferreira de Morais, Rodrigo
  • Sautet, Philippe
  • et al.

Published Web Location

https://doi.org/10.1002/jcc.24861
Abstract

We re-investigate the image charge model of Iori and Corni (Iori and Corni, J. Comput. Chem. 2008, 29, 1656). We find that a simple symmetrization of their model allows to obtain quantitatively correct results for the electrostatic interaction of a water molecule with a metallic surface. This symmetrization reduces the magnitude of the electrostatic interaction to less than 10% of the total interaction energy. © 2017 Wiley Periodicals, Inc.

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