{
  "abstract": "Using real-time all-electron TD-CASSCF/Ehrenfest simulations, we investigate the molecular origin of magnetoresistance in the organic material BTBN, a tetrathiafulvalene-nitronyl nitroxide diradical. The calculations reveal that charge transport and spin dynamics are strongly coupled. In the high-spin state, where localized spins are aligned in parallel, charge propagates efficiently through the π-stacked system via coherent wave-like migration. In contrast, in low-spin states containing antiparallel spin alignments, the charge migration competes with the spin-permutation processes between localized radical spins. These additional spin-exchange pathways do not transfer charge but divert population away from the charge transport channel, reducing charge-transfer efficiency by roughly 50%, in the example studied, relative to the high-spin state. The simulations therefore identify the competition between electron migration and spin permutation as the fundamental molecular mechanism responsible for magnetoresistance in BTBN, explaining why magnetic-field-induced spin alignment enhances charge transport and lowers electrical resistance.",
  "abstract_shown": true,
  "affiliations": [
    "Departament de Ciència de Materials i Química Física & IQTCUB, Facultat de Química, Universitat de Barcelona, Martí i Franquès 1, BarcelonaE-08820, Spain.",
    "Department of Chemistry, Molecular Sciences Research Hub, Imperial College London, White City Campus, 80 Wood Lane, W12 0BZLondon, United Kingdom."
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 3,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Mercè Deumal",
      "orcid": "0000-0002-6385-8149"
    },
    {
      "affs": [
        0
      ],
      "name": "Jordi Ribas-Ariño",
      "orcid": "0000-0003-4088-6187"
    },
    {
      "affs": [
        1
      ],
      "name": "Michael A Robb",
      "orcid": "0000-0003-0478-8301"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/7x2d4qht6xr2b.bib",
  "cited_by": 0,
  "doi": "10.1021/acs.jpclett.6c02508",
  "fulltext_url": "https://europepmc.org/articles/PMC13592076",
  "id": "7x2d4qht6xr2b",
  "issns": [
    "1948-7185"
  ],
  "landing_url": "https://europepmc.org/article/MED/42915469",
  "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": [
    [
      "openalex",
      "2504|Organic and Molecular Conductors Research"
    ]
  ],
  "openalex": "W7207532434",
  "pdf_url": "https://europepmc.org/articles/PMC13592076?pdf=render",
  "pmcid": "PMC13592076",
  "pmid": "42915469",
  "published": "2026-09-01",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/7x2d4qht6xr2b.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:21:02Z",
      "native_id": "MED:42915469",
      "source": "europepmc",
      "url": "https://europepmc.org/article/MED/42915469"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:2504|Organic and Molecular Conductors Research",
      "subfield": "materials-polymers"
    }
  ],
  "title": "Real-Time CASSCF Ehrenfest (TD-CASSCF) Modeling of Spintronics in a Tetrathiafulvalene-Based Nitronyl Nitroxide (BTBN) Model: The Competition between Charge Transfer and Spin Permutation.",
  "title_text": "Real-Time CASSCF Ehrenfest (TD-CASSCF) Modeling of Spintronics in a Tetrathiafulvalene-Based Nitronyl Nitroxide (BTBN) Model: The Competition between Charge Transfer and Spin Permutation.",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:21:02Z",
  "url": "https://research.draconitic.com/paper/7x2d4qht6xr2b",
  "venue": "The journal of physical chemistry letters",
  "versions": []
}