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

Dario Duca; Remedios Cortese; Francesco Ferrante; Roberto Schimmenti; Antonio Prestianni

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

Dario Duca, Remedios Cortese, Francesco Ferrante, Roberto Schimmenti, Antonio Prestianni

Risultato della ricerca: Other › peer 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 originale	English
Numero di pagine	0
Stato di pubblicazione	Published - 2015

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@conference{cb28df62656645aa8d5108b63bd35211,

title = "NAOs and vdW‐DF for simulating co‐adsorption of water and polyols on metal surfaces",

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.",

keywords = "DFT, Polyols, metal surface, DFT, Polyols, metal surface",

author = "Dario Duca and Remedios Cortese and Francesco Ferrante and Roberto Schimmenti and Antonio Prestianni",

year = "2015",

language = "English",

}

TY - CONF

T1 - NAOs and vdW‐DF for simulating co‐adsorption of water and polyols on metal surfaces

AU - Duca, Dario

AU - Cortese, Remedios

AU - Ferrante, Francesco

AU - Schimmenti, Roberto

AU - Prestianni, Antonio

PY - 2015

Y1 - 2015

N2 - 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.

AB - 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.

KW - DFT

KW - Polyols

KW - metal surface

KW - DFT

KW - Polyols

KW - metal surface

UR - http://hdl.handle.net/10447/147960

M3 - Other

ER -