<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd"> <dc:creator>Yakutovich, Aliaksandr V.</dc:creator> <dc:creator>Hoja, Johannes</dc:creator> <dc:creator>Passerone, Daniele</dc:creator> <dc:creator>Tkatchenko, Alexandre</dc:creator> <dc:creator>Pignedoli, Carlo A.</dc:creator> <dc:date>2018-11-23</dc:date> <dc:description>We provide the input files to reproduce the data presented in the work: Hidden Beneath the Surface: Origin of the Observed Enantioselective Adsorption on PdGa(111) The files are subdivided in directories named after the figures/table of the manuscript A. V. Yakutovich, J. Hoja, D. Passerone, Alexandre Tkatchenko, C. A. Pignedoli J. Am. Chem. Soc., 140, 1401-1408 (2018) DOI: 10.1021/jacs.7b10980 In the work, we unravel the origin of the recently observed striking enantioselectivity of the PdGa(111) surface with respect to the adsorption of a small organic molecule, 9-ethynylphenanthrene, using first-principles calculations. It turns out that the key ingredient to understand the experimental evidence is the appropriate description of van der Waals interactions beyond the widely employed atomic pairwise approximation. A recently developed van der Waals-inclusive density functional method, which encompasses dielectric screening effects, reveals the origin of the experimentally observed enantioselectivity and provides conclusive evidence of chiral recognition on a bimetallic surface driven by dispersion interactions. </dc:description> <dc:identifier>https://archive.materialscloud.org/record/2018.0018/v1</dc:identifier> <dc:identifier>doi:10.24435/materialscloud:2018.0018/v1</dc:identifier> <dc:identifier>mcid:2018.0018/v1</dc:identifier> <dc:identifier>oai:materialscloud.org:67</dc:identifier> <dc:language>en</dc:language> <dc:publisher>Materials Cloud</dc:publisher> <dc:rights>info:eu-repo/semantics/openAccess</dc:rights> <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights> <dc:subject>DFT</dc:subject> <dc:subject>MARVEL </dc:subject> <dc:subject> van der Waals interactions many-body dispersion </dc:subject> <dc:subject>PdGa</dc:subject> <dc:subject>chirality</dc:subject> <dc:subject>many-body dispersion</dc:subject> <dc:title>Hidden Beneath the Surface: Origin of the Observed Enantioselective Adsorption on PdGa(111)</dc:title> <dc:type>Dataset</dc:type> </oai_dc:dc>