{
  "abstract": "Triplet-triplet annihilation upconversion depends on a near-resonant energetic balance between the relevant singlet and triplet excited states. Here we introduce a computational framework for mechanically tuning this balance by applying an external force that permits to locate the molecular geometry reaching the singlet-triplet resonance condition, i.e., ES1 - ES0 = 2(ET1 - ES0). Our approach formulates this problem as a constrained optimization in which the force magnitude is minimized while enforcing the target energetic resonance condition. Using a local quadratic model for the triplet-state potential energy surface together with a linearized description of the relevant energy gaps, we derive a minimum-force update procedure to obtain the optimal displacement and the associated external force. The resulting algorithm provides the mechanically controlled geometry and the optimal force vector required to reach it. The method offers a practical computational route to identify mechanically accessible structures with improved upconversion characteristics, paving the way for the design of mechanoresponsive chromophores and materials with stress-tunable optical behavior.",
  "abstract_shown": true,
  "affiliations": [
    "Nanomaterials and Nanotechnology Research Center (CINN) Spanish National Research Council (CSIC) and Donostia International Physics Center (DIPC), Avenida de la Vega 4-6, El Entrego33940, Spain.",
    "Universidad de Alcalá, Departamento de Química Analítica, Química Física e Ingeniería Química, Grupo de Reactividad y Estructura Molecular (RESMOL), Alcalá de Henares, 28805Madrid, Spain.",
    "Universidad de Alcalá, Instituto de Investigación Química 'Andrés M. del Río'' (IQAR), Alcalá de Henares, 28805Madrid, Spain."
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 3,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Edgard Miranda-Sáenz"
    },
    {
      "affs": [
        0
      ],
      "name": "Pedro B Coto",
      "orcid": "0000-0001-9199-8387"
    },
    {
      "affs": [
        1,
        2
      ],
      "name": "Luis Manuel Frutos",
      "orcid": "0000-0003-1036-7108"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/3zxzzgry13rny.bib",
  "cited_by": 0,
  "doi": "10.1021/acs.jctc.6c01488",
  "fulltext_url": "https://europepmc.org/articles/PMC13671174",
  "id": "3zxzzgry13rny",
  "issns": [
    "1549-9618",
    "1549-9626"
  ],
  "landing_url": "https://europepmc.org/article/MED/42917282",
  "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",
      "1606|Photochemistry and Electron Transfer Studies"
    ]
  ],
  "openalex": "W7214348639",
  "pdf_url": "https://europepmc.org/articles/PMC13671174?pdf=render",
  "pmcid": "PMC13671174",
  "pmid": "42917282",
  "published": "2026-10-01",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/3zxzzgry13rny.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:20:36Z",
      "native_id": "MED:42917282",
      "source": "europepmc",
      "url": "https://europepmc.org/article/MED/42917282"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:1606|Photochemistry and Electron Transfer Studies",
      "subfield": "physical"
    }
  ],
  "title": "Mechanical Tuning of Singlet-Triplet Resonance for Efficient Triplet-Triplet Annihilation Upconversion.",
  "title_text": "Mechanical Tuning of Singlet-Triplet Resonance for Efficient Triplet-Triplet Annihilation Upconversion.",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:20:36Z",
  "url": "https://research.draconitic.com/paper/3zxzzgry13rny",
  "venue": "Journal of chemical theory and computation",
  "versions": []
}