NAOs and vdW‐DF for simulating co‐adsorption of water and polyols on metal surfaces

Risultato della ricerca: Otherpeer review

Abstract

The computational approach employed in this study is based on the combined use of numerical atomic orbitals (NAOs), which are recognized as highly efficient basis sets, and different parameterization of vdW-DF exchange-correlation functionals, namely DRSLL and KBM as implemented in the SIESTA code.
Lingua originaleEnglish
Numero di pagine0
Stato di pubblicazionePublished - 2015

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