October 2, 2025 Dataset Open Access

Karen Schaefer; Carmen Herrmann

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{"DOI":"10.25592/uhhfdm.18002","abstract":"<p>Theoretical raw data for the publication:&nbsp;</p>\n\n<p>Yudhajit Bhattacharjee, Lukas Mielke, Mahmoud Al-Hussein, Shivam Singh, Karen Schaefer, Borja Rodriguez-Barea, Qiong Li, Anik Kumar Ghosh<sub>, </sub>Artur Erbe, Carmen Herrmann, Yana Vaynzof, Andreas Fery, Hendrik Schlicke,&nbsp;<em>Molecular Cross-linking of MXenes: Tunable Interfaces and Chemiresistive Sensing</em></p>\n\n<p>This includes Density Functional Theory (DFT) calculations of the adsorption energies of butylamine ligands on Ti\u2083C\u2082T\u2093 surfaces, as well as structural optimizations of diamine cross-linked MXene surfaces to identify the lowest-energy configurations and corresponding center-to-center distances.</p>\n\n<p>A preprint can be found at&nbsp;arXiv:2504.11166&nbsp;(https://doi.org/10.48550/arXiv.2504.1116).</p>","author":[{"family":"Karen Schaefer"},{"family":"Carmen Herrmann"}],"id":"18002","issued":{"date-parts":[[2025,10,2]]},"language":"eng","title":"Molecular Cross-linking of MXenes: Tunable Interfaces and Chemiresistive Sensing","type":"dataset"}