Steinmann, Stephan N; Fleurat-Lessard, Paul; Götz, Andreas W; Michel, Carine; Ferreira de Morais, Rodrigo; Sautet, Philippe

doi:10.1002/jcc.24861

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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".

2017

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

Published Web Location