{
  "abstract": "The exceptional stability and broad application potential of zirconium-based metal-organic frameworks call for reliable atomistic methods capable of describing their structural, thermal, and mechanical properties. In this work, we benchmark the recently introduced extension of the DFTB3/3OB parameter set for the transition metal zirconium by evaluating a representative set of Zr-containing metal-organic frameworks spanning different secondary building units and topologies, namely UiO-66, UiO-67, MOF-801, MIL-140A, and MIL-163. Equilibrium lattice parameters, X-ray diffraction patterns, thermal expansion coefficients, and volumetric stiffness measures have been computed from DFTB3/3OB molecular dynamics simulations and compared to literature reference data. The results have been further assessed using hybrid DFT (HSEsol) reference calculations and contextualized through an independent comparison with neural-network-based MACE-DAC-1 simulations. Across the benchmark set, DFTB3/3OB provides a consistent structural description and reproduces the dominant experimental diffraction features, while the deviations of the lattice parameters remain small. DFTB3/3OB correctly reproduces the negative thermal expansion behavior of the UiO frameworks and predicts positive thermal expansion for MOF-801; for the investigated MIL-type systems, the observed anisotropic expansion highlights a stronger method dependence. For the cubic frameworks UiO-66 and UiO-67, the bulk moduli obtained via DFTB3/3OB fall within reported reference ranges and generally indicate intermediate stiffness relative to MACE-DAC-1 and HSEsol. For the non-cubic MIL-140A and MIL-163, the corresponding MD-derived fixed-shape isotropic volumetric moduli provide a consistent basis for comparison between DFTB3/3OB and MACE-DAC-1. Overall, the presented results support the applicability and transferability of DFTB3/3OB to molecular dynamics simulations of zirconium-based MOFs beyond the prototypical UiO frameworks.",
  "abstract_shown": true,
  "affiliations": [
    "Department of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innsbruck, Austria."
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 2,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Armin Penz",
      "orcid": "0009-0003-9702-1907"
    },
    {
      "affs": [
        0
      ],
      "name": "Thomas S Hofer",
      "orcid": "0000-0002-6559-1513"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/a30838zxjmwz2.bib",
  "cited_by": 0,
  "doi": "10.1002/jcc.70536",
  "fulltext_url": "https://europepmc.org/articles/PMC13717057",
  "id": "a30838zxjmwz2",
  "issns": [
    "0192-8651",
    "1096-987X"
  ],
  "landing_url": "https://europepmc.org/article/MED/42952055",
  "language": "eng",
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "heading",
      "Research Article"
    ],
    [
      "openalex",
      "1604|Metal-Organic Frameworks: Synthesis and Applications"
    ]
  ],
  "openalex": "W7224334409",
  "pdf_url": "https://europepmc.org/articles/PMC13717057?pdf=render",
  "pmcid": "PMC13717057",
  "pmid": "42952055",
  "published": "2026-10-01",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/a30838zxjmwz2.ris",
  "sources": [
    {
      "first_seen": "2026-10-31T00:20:35Z",
      "native_id": "MED:42952055",
      "source": "europepmc",
      "url": "https://europepmc.org/article/MED/42952055"
    },
    {
      "first_seen": "2026-11-02T12:21:27Z",
      "native_id": "PMC13717057",
      "source": "pmc",
      "url": "https://doi.org/10.1002/jcc.70536"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:1604|Metal-Organic Frameworks: Synthesis and Applications",
      "subfield": "inorganic"
    }
  ],
  "title": "Assessing Structural, Thermal, and Mechanical Properties of Zirconium-Based Metal-Organic Frameworks via DFTB3/3OB MD Simulations: A Benchmark Beyond UiO Frameworks.",
  "title_text": "Assessing Structural, Thermal, and Mechanical Properties of Zirconium-Based Metal-Organic Frameworks via DFTB3/3OB MD Simulations: A Benchmark Beyond UiO Frameworks.",
  "type": "peer-reviewed",
  "updated_at": "2026-11-02T12:21:27Z",
  "url": "https://research.draconitic.com/paper/a30838zxjmwz2",
  "venue": "Journal of computational chemistry",
  "versions": []
}