January 12, 2022 Dataset Open Access

Lokamani, Mani; Kelling, Jeffrey; Ohmann, Robin; Meyer, Jörg; Kühne, Tim; Cuniberti, Gianaurello; Wolf, Jannic; Juckeland, Guido; Huhn, Thomas; Zahn, Peter; Moresco, Francesca; Gemming, Sibylle

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  "@id": "https://doi.org/10.14278/rodare.1375", 
  "license": "https://creativecommons.org/licenses/by/4.0/legalcode", 
  "datePublished": "2022-01-12", 
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  "keywords": [
    "DFTB", 
    "1,4-bis(phenylethynyl)-2,5-bis(ethoxy)benzene (PEEB)", 
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    "High-Throughput", 
    "Meta-Structures"
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  "@type": "Dataset", 
  "description": "<p>Bei diesem Datensatz handelt es sich um die Grundzustandsstruktur von PEEB auf Au(111) und die Inputdatei f&uuml;r DFTB+.</p>", 
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      "name": "Lokamani, Mani"
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      "@id": "https://orcid.org/0000-0003-1761-2591", 
      "name": "Kelling, Jeffrey"
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      "name": "Ohmann, Robin"
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  "name": "Data publication: Describing chain-like assembly of ethoxygroup-functionalized organic molecules on Au(111) using high-throughput simulations", 
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