October 2, 2025 Dataset Open Access

Karen Schaefer; Carmen Herrmann

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  <dc:contributor>Yudhajit Bhattacharjee</dc:contributor>
  <dc:contributor>Lukas Mielke</dc:contributor>
  <dc:contributor>Mahmoud Al-Hussein</dc:contributor>
  <dc:contributor>Shivam Singh</dc:contributor>
  <dc:contributor>Borja Rodriguez-Barea</dc:contributor>
  <dc:contributor>Qiong Li</dc:contributor>
  <dc:contributor>Anik Kumar Ghosh</dc:contributor>
  <dc:contributor>Artur Erbe</dc:contributor>
  <dc:contributor>Yana Vaynzof</dc:contributor>
  <dc:contributor>Andreas Fery</dc:contributor>
  <dc:contributor>Hendrik Schlicke</dc:contributor>
  <dc:creator>Karen Schaefer</dc:creator>
  <dc:creator>Carmen Herrmann</dc:creator>
  <dc:date>2025-10-02</dc:date>
  <dc:description>Theoretical raw data for the publication: 

Yudhajit Bhattacharjee, Lukas Mielke, Mahmoud Al-Hussein, Shivam Singh, Karen Schaefer, Borja Rodriguez-Barea, Qiong Li, Anik Kumar Ghosh, Artur Erbe, Carmen Herrmann, Yana Vaynzof, Andreas Fery, Hendrik Schlicke, Molecular Cross-linking of MXenes: Tunable Interfaces and Chemiresistive Sensing

This includes Density Functional Theory (DFT) calculations of the adsorption energies of butylamine ligands on Ti₃C₂Tₓ surfaces, as well as structural optimizations of diamine cross-linked MXene surfaces to identify the lowest-energy configurations and corresponding center-to-center distances.

A preprint can be found at arXiv:2504.11166 (https://doi.org/10.48550/arXiv.2504.1116).</dc:description>
  <dc:identifier>https://www.fdr.uni-hamburg.de/record/18002</dc:identifier>
  <dc:identifier>10.25592/uhhfdm.18002</dc:identifier>
  <dc:identifier>oai:fdr.uni-hamburg.de:18002</dc:identifier>
  <dc:language>eng</dc:language>
  <dc:relation>doi:10.25592/uhhfdm.18001</dc:relation>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>DFT</dc:subject>
  <dc:subject>MXene</dc:subject>
  <dc:subject>Molecular cross-linking</dc:subject>
  <dc:subject>Hybrid nanomaterials</dc:subject>
  <dc:title>Molecular Cross-linking of MXenes: Tunable Interfaces and Chemiresistive Sensing</dc:title>
  <dc:type>info:eu-repo/semantics/other</dc:type>
  <dc:type>dataset</dc:type>
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