July 26, 2024 Dataset Open Access

Mitrofanov, Andrei; Dreimann, Oliver; Zakirova, Karina; Waentig, Albrecht L.; Wrzesińska-Lashkova, Angelika; Kuc, Agnieszka Beata; Ruck, Michael; Vaynzof, Yana; Feng, Xinliang; Voit, Brigitte

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{
  "@context": "https://schema.org/", 
  "identifier": "https://doi.org/10.14278/rodare.3198", 
  "@id": "https://doi.org/10.14278/rodare.3198", 
  "name": "Data publication: Simulation results on Aminophenyl Viologen", 
  "datePublished": "2024-07-26", 
  "url": "https://rodare.hzdr.de/record/3198", 
  "distribution": [
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      "fileFormat": "zip", 
      "@type": "DataDownload", 
      "contentUrl": "https://rodare.hzdr.de/api/files/4783a583-9e94-47bc-8b2e-b6a2fb49eaca/Nomad_files.zip"
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  "@type": "Dataset", 
  "sameAs": [
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  "description": "<p>Structural and electronic properties simulated using DFT/PBE level of theory with TS dispersion correction as implemented in FHI-Aims code.</p>", 
  "license": "https://creativecommons.org/licenses/by/4.0/legalcode", 
  "creator": [
    {
      "affiliation": "TUD", 
      "name": "Mitrofanov, Andrei", 
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    }, 
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      "name": "Dreimann, Oliver", 
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      "name": "Zakirova, Karina", 
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    {
      "name": "Waentig, Albrecht L.", 
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    }, 
    {
      "name": "Wrzesi\u0144ska-Lashkova, Angelika", 
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      "affiliation": "HZDR", 
      "name": "Kuc, Agnieszka Beata", 
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      "name": "Vaynzof, Yana", 
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      "affiliation": "TUD", 
      "name": "Feng, Xinliang", 
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    }, 
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      "affiliation": "TUD", 
      "name": "Voit, Brigitte", 
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