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Steinmann, Stephan N., Fleurat-Lessard, Paul, Götz, Andreas W., Michel, Carine, Ferreira de Morais, Rodrigo, Sautet, Philippe (2017) Molecular mechanics models for the image charge, a comment on “including image charge effects in the molecular dynamics simulations of molecules on metal surfaces”. Journal of Computational Chemistry, 38 (24). 2127-2129 doi:10.1002/jcc.24861

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Reference TypeJournal (article/letter/editorial)
TitleMolecular mechanics models for the image charge, a comment on “including image charge effects in the molecular dynamics simulations of molecules on metal surfaces”
JournalJournal of Computational Chemistry
AuthorsSteinmann, Stephan N.Author
Fleurat-Lessard, PaulAuthor
Götz, Andreas W.Author
Michel, CarineAuthor
Ferreira de Morais, RodrigoAuthor
Sautet, PhilippeAuthor
Year2017 (September 15)Volume38
Issue24
PublisherWiley
DOIdoi:10.1002/jcc.24861Search in ResearchGate
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Mindat Ref. ID3152247Long-form Identifiermindat:1:5:3152247:6
GUID0
Full ReferenceSteinmann, Stephan N., Fleurat-Lessard, Paul, Götz, Andreas W., Michel, Carine, Ferreira de Morais, Rodrigo, Sautet, Philippe (2017) Molecular mechanics models for the image charge, a comment on “including image charge effects in the molecular dynamics simulations of molecules on metal surfaces”. Journal of Computational Chemistry, 38 (24). 2127-2129 doi:10.1002/jcc.24861
Plain TextSteinmann, Stephan N., Fleurat-Lessard, Paul, Götz, Andreas W., Michel, Carine, Ferreira de Morais, Rodrigo, Sautet, Philippe (2017) Molecular mechanics models for the image charge, a comment on “including image charge effects in the molecular dynamics simulations of molecules on metal surfaces”. Journal of Computational Chemistry, 38 (24). 2127-2129 doi:10.1002/jcc.24861
In(2017, September) Journal of Computational Chemistry Vol. 38 (24) Wiley

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Iori, F., Corni, S. (2008) Including image charge effects in the molecular dynamics simulations of molecules on metal surfaces. Journal of Computational Chemistry, 29 (10). 1656-1666 doi:10.1002/jcc.20928
Gautier, Sarah, Steinmann, Stephan N., Michel, Carine, Fleurat-Lessard, Paul, Sautet, Philippe (2015) Molecular adsorption at Pt(111). How accurate are DFT functionals?. Physical Chemistry Chemical Physics, 17 (43). 28921-28930 doi:10.1039/c5cp04534g
Réocreux, Romain, Michel, Carine, Fleurat-Lessard, Paul, Sautet, Philippe, Steinmann, Stephan N. (2019) Evaluating Thermal Corrections for Adsorption Processes at the Metal/Gas Interface. The Journal of Physical Chemistry C, 123 (47). 28828-28835 doi:10.1021/acs.jpcc.9b09863
Corni, Stefano (2017) Reply to “Molecular mechanics models for the image charge”. Journal of Computational Chemistry, 38 (24). 2130-2133 doi:10.1002/jcc.24855
Steinmann, Stephan N., Sautet, Philippe, Michel, Carine (2016) Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models. Physical Chemistry Chemical Physics, 18 (46). 31850-31861 doi:10.1039/c6cp04094b
Fleurat-Lessard, Paul, Michel, Carine, Bulo, Rosa E. (2012) Energy extrapolation schemes for adaptive multi-scale molecular dynamics simulations. The Journal of Chemical Physics, 137 (7). 74111pp. doi:10.1063/1.4739743
Kerber, Torsten, Kerber, Rachel Nathaniel, Rozanska, Xavier, Sautet, Philippe, Fleurat-Lessard, Paul (2013) QMX: A versatile environment for hybrid calculations applied to the grafting of Al2Cl3Me3on a silica surface. Journal of Computational Chemistry, 34 (13). 1155-1163 doi:10.1002/jcc.23225
Gu, Geun Ho, Schweitzer, Benjamin, Michel, Carine, Steinmann, Stephan N., Sautet, Philippe, Vlachos, Dionisios G. (2017) Group Additivity for Aqueous Phase Thermochemical Properties of Alcohols on Pt(111). The Journal of Physical Chemistry C, 121 (39). 21510-21519 doi:10.1021/acs.jpcc.7b07340
Steinmann, Stephan N., Michel, Carine, Schwiedernoch, Renate, Sautet, Philippe (2015) Impacts of electrode potentials and solvents on the electroreduction of CO2: a comparison of theoretical approaches. Physical Chemistry Chemical Physics, 17 (21). 13949-13963 doi:10.1039/c5cp00946d
Monyoncho, Evans A., Steinmann, Stephan N., Sautet, Philippe, Baranova, Elena A., Michel, Carine (2018) Computational screening for selective catalysts: Cleaving the C C bond during ethanol electro-oxidation reaction. Electrochimica Acta, 274. 274-278 doi:10.1016/j.electacta.2018.04.102
Götz, Andreas W., Clark, Matthew A., Walker, Ross C. (2014) An extensible interface for QM/MM molecular dynamics simulations with AMBER. Journal of Computational Chemistry, 35 (2). 95-108 doi:10.1002/jcc.23444
 
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