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

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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.
Original languageEnglish
Number of pages0
Publication statusPublished - 2015

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