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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{
  "license": "https://creativecommons.org/licenses/by/4.0/legalcode", 
  "url": "https://rodare.hzdr.de/record/1375", 
  "datePublished": "2022-01-12", 
  "@context": "https://schema.org/", 
  "name": "Data publication: Describing chain-like assembly of ethoxygroup-functionalized organic molecules on Au(111) using high-throughput simulations", 
  "creator": [
    {
      "@type": "Person", 
      "@id": "https://orcid.org/0000-0001-8679-5905", 
      "name": "Lokamani, Mani"
    }, 
    {
      "@type": "Person", 
      "@id": "https://orcid.org/0000-0003-1761-2591", 
      "name": "Kelling, Jeffrey"
    }, 
    {
      "@type": "Person", 
      "name": "Ohmann, Robin"
    }, 
    {
      "@type": "Person", 
      "name": "Meyer, J\u00f6rg"
    }, 
    {
      "@type": "Person", 
      "name": "K\u00fchne, Tim"
    }, 
    {
      "@type": "Person", 
      "name": "Cuniberti, Gianaurello"
    }, 
    {
      "@type": "Person", 
      "name": "Wolf, Jannic"
    }, 
    {
      "@type": "Person", 
      "@id": "https://orcid.org/0000-0002-9935-4428", 
      "name": "Juckeland, Guido"
    }, 
    {
      "@type": "Person", 
      "name": "Huhn, Thomas"
    }, 
    {
      "@type": "Person", 
      "@id": "https://orcid.org/0000-0003-4756-5239", 
      "name": "Zahn, Peter"
    }, 
    {
      "@type": "Person", 
      "name": "Moresco, Francesca"
    }, 
    {
      "@type": "Person", 
      "@id": "https://orcid.org/0000-0003-0455-1945", 
      "name": "Gemming, Sibylle"
    }
  ], 
  "sameAs": [
    "https://www.hzdr.de/publications/Publ-33955"
  ], 
  "identifier": "https://doi.org/10.14278/rodare.1375", 
  "@type": "Dataset", 
  "@id": "https://doi.org/10.14278/rodare.1375", 
  "distribution": [
    {
      "@type": "DataDownload", 
      "contentUrl": "https://rodare.hzdr.de/api/files/178c2860-1363-408f-8831-827e57da759b/dftb_in.hsd", 
      "fileFormat": "hsd"
    }, 
    {
      "@type": "DataDownload", 
      "contentUrl": "https://rodare.hzdr.de/api/files/178c2860-1363-408f-8831-827e57da759b/geometry.gen", 
      "fileFormat": "gen"
    }
  ], 
  "keywords": [
    "DFTB", 
    "1,4-bis(phenylethynyl)-2,5-bis(ethoxy)benzene (PEEB)", 
    "STM", 
    "High-Throughput", 
    "Meta-Structures"
  ], 
  "description": "<p>Bei diesem Datensatz handelt es sich um die Grundzustandsstruktur von PEEB auf Au(111) und die Inputdatei f&uuml;r DFTB+.</p>"
}