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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'.
- Source :
-
Journal of Computational Chemistry . 9/15/2017, Vol. 38 Issue 24, p2127-2129. 4p. - Publication Year :
- 2017
-
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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 01928651
- Volume :
- 38
- Issue :
- 24
- Database :
- Academic Search Index
- Journal :
- Journal of Computational Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 124315243
- Full Text :
- https://doi.org/10.1002/jcc.24861