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231225s2017 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.24861
|2 doi
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|a pubmed24n0911.xml
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|a (NLM)28675454
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|a DE-627
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|a eng
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| 100 |
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|a Steinmann, Stephan N
|e verfasserin
|4 aut
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|a Molecular mechanics models for the image charge, a comment on "including image charge effects in the molecular dynamics simulations of molecules on metal surfaces"
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|c 2017
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Revised 20.11.2019
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2017 Wiley Periodicals, Inc.
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|a 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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|a Letter
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|a Research Support, U.S. Gov't, Non-P.H.S.
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|a Research Support, Non-U.S. Gov't
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|a adsorption
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|a force field
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|a image charge
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|a metal surface
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|a water
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|a Fleurat-Lessard, Paul
|e verfasserin
|4 aut
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|a Götz, Andreas W
|e verfasserin
|4 aut
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| 700 |
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|a Michel, Carine
|e verfasserin
|4 aut
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| 700 |
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|a Ferreira de Morais, Rodrigo
|e verfasserin
|4 aut
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| 700 |
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|a Sautet, Philippe
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 38(2017), 24 vom: 15. Sept., Seite 2127-2129
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:38
|g year:2017
|g number:24
|g day:15
|g month:09
|g pages:2127-2129
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|u http://dx.doi.org/10.1002/jcc.24861
|3 Volltext
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