Accurate and efficient corrections for missing dispersion interactions in molecular simulations
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Bert Sels, Marcel Van de Voorde · 2017 · Technology & Engineering
deduce the adsorption enthalpies from the molecular dynamics simulations ... offer a favorable balance between accuracy and computational efficiency. ... In most of the functionals the missing dispersion forces are added as correction terms, ...
deduce the adsorption enthalpies from the molecular dynamics simulations ... offer a favorable balance between accuracy and computational efficiency. ... In most of the functionals the missing dispersion forces are added as correction terms, ...
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