Tuning dispersion correction in DFT-D2 for metal-molecule interactions: A tailored reparameterization strategy for the adsorption of aromatic systems on Ag(1 1 1)
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DOI: 10.1016/j.cplett.2018.01.005
Abstract: Abstract Common local and semi-local density functionals poorly describe the molecular physisorption on metal surfaces due to the lack of dispersion interactions. In the last decade, several correction schemes have been proposed to amend this… read more here.
Keywords: aromatic systems; reparameterization strategy; correction; metal ... See more keywords