January 17, 2026 Dataset Open Access

Lokamani, Mani; Kilibarda, Filip; Günther, Florian; Kelling, Jeffrey; Strobel, Alexander; Zahn, Peter; Juckeland, Guido; Gothelf, Kurt; Scheer, Elke; Gemming, Sibylle; Erbe, Artur

DataCite XML Export

<?xml version='1.0' encoding='utf-8'?>
<resource xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://datacite.org/schema/kernel-4" xsi:schemaLocation="http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4.1/metadata.xsd">
  <identifier identifierType="DOI">10.14278/rodare.4433</identifier>
  <creators>
    <creator>
      <creatorName>Lokamani, Mani</creatorName>
      <givenName>Mani</givenName>
      <familyName>Lokamani</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0001-8679-5905</nameIdentifier>
    </creator>
    <creator>
      <creatorName>Kilibarda, Filip</creatorName>
      <givenName>Filip</givenName>
      <familyName>Kilibarda</familyName>
    </creator>
    <creator>
      <creatorName>Günther, Florian</creatorName>
      <givenName>Florian</givenName>
      <familyName>Günther</familyName>
    </creator>
    <creator>
      <creatorName>Kelling, Jeffrey</creatorName>
      <givenName>Jeffrey</givenName>
      <familyName>Kelling</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0003-1761-2591</nameIdentifier>
    </creator>
    <creator>
      <creatorName>Strobel, Alexander</creatorName>
      <givenName>Alexander</givenName>
      <familyName>Strobel</familyName>
    </creator>
    <creator>
      <creatorName>Zahn, Peter</creatorName>
      <givenName>Peter</givenName>
      <familyName>Zahn</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0003-4756-5239</nameIdentifier>
    </creator>
    <creator>
      <creatorName>Juckeland, Guido</creatorName>
      <givenName>Guido</givenName>
      <familyName>Juckeland</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-9935-4428</nameIdentifier>
    </creator>
    <creator>
      <creatorName>Gothelf, Kurt</creatorName>
      <givenName>Kurt</givenName>
      <familyName>Gothelf</familyName>
    </creator>
    <creator>
      <creatorName>Scheer, Elke</creatorName>
      <givenName>Elke</givenName>
      <familyName>Scheer</familyName>
    </creator>
    <creator>
      <creatorName>Gemming, Sibylle</creatorName>
      <givenName>Sibylle</givenName>
      <familyName>Gemming</familyName>
    </creator>
    <creator>
      <creatorName>Erbe, Artur</creatorName>
      <givenName>Artur</givenName>
      <familyName>Erbe</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0001-6368-8728</nameIdentifier>
    </creator>
  </creators>
  <titles>
    <title>Data publication: Static and dynamic simulation approach using density-functional tight-binding in molecular electronics</title>
  </titles>
  <publisher>Rodare</publisher>
  <publicationYear>2026</publicationYear>
  <dates>
    <date dateType="Issued">2026-01-17</date>
  </dates>
  <resourceType resourceTypeGeneral="Dataset"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://rodare.hzdr.de/record/4433</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="Cites">10.17815/jlsrf-3-159</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsIdenticalTo">https://www.hzdr.de/publications/Publ-42784</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsReferencedBy">https://www.hzdr.de/publications/Publ-41509</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.14278/rodare.4432</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsPartOf">https://rodare.hzdr.de/communities/fwi</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsPartOf">https://rodare.hzdr.de/communities/ibc</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsPartOf">https://rodare.hzdr.de/communities/rodare</relatedIdentifier>
  </relatedIdentifiers>
  <rightsList>
    <rights rightsURI="https://creativecommons.org/licenses/by/4.0/legalcode">Creative Commons Attribution 4.0 International</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">&lt;p&gt;Configurations and Input files for DFTB simulations&lt;/p&gt;</description>
  </descriptions>
</resource>