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

6533b828fe1ef96bd1288907

RESEARCH PRODUCT

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

Remedios Cortese Roberto Schimmenti Francesco Ferrante Antonio Prestianni Dario Duca

subject

Settore CHIM/03 - Chimica Generale E Inorganica Polyols metal surface DFT

description

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.

year	journal	country	edition	language
2015-07-26

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

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