{
  "abstract": "The mechanisms underlying critical energy-gap fluctuations and nonadiabatic dynamics in disordered condensed phases remain elusive, and their accurate simulation poses a challenge due to the inherent complexity of these systems. In this study, we make the first attempt to leverage highly efficient coarse-grained (CG) models to investigate these fundamental mechanisms. Employing a rigorous bottom-up parameterization approach, we construct CG models for two prototypical systems: a carotenoid-porphyrin-fullerene triad in tetrahydrofuran and a perylene diimide dimer in acetonitrile. Using nonadiabatic semiclassical mapping dynamics, we evaluate a hierarchy of representations spanning fully atomistic explicit-molecule simulations, intermediate CG resolutions, and highly reduced multistate harmonic (MSH) models to assess their impact on energy-gap fluctuations and nonadiabatic properties. A distinct advantage of these explicit-molecule simulations is their ability to yield time-dependent radial distribution functions, revealing the detailed molecular picture of localized solvent rearrangement upon photoinduced charge transfer. Our results confirm that with appropriate coarse-graining of the solvent and solute, the resulting CG models faithfully preserve the structural responses, pairwise reorganization energies, and electronic population dynamics of the atomistic benchmark. Conversely, aggressive 2-heavy-atom solute mapping severely distorts local nonbonded environments. Importantly, MSH models parameterized from structurally valid CG simulations successfully reproduce explicit-molecule dynamics while discarding tens of thousands of degrees of freedom. This work provides a new, highly efficient theoretical foundation for scaling nonadiabatic dynamics simulations to larger and more complex condensed-phase systems.",
  "abstract_shown": true,
  "affiliations": [
    "Division of Arts and Sciences, NYU Shanghai, 567 West Yangsi Road, Shanghai200124, China.",
    "Department of Chemistry, New York University, New York, New York10003, United States.",
    "NYU-ECNU Center for Computational Chemistry at NYU Shanghai , 3663 Zhongshan Road North, Shanghai200062, China.",
    "School of Chemistry and Molecular Engineering, East China Normal University, Shanghai200062, China.",
    "School of Chemistry and Materials Science, Nanjing Normal University, Nanjing210000, China."
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 5,
  "authors": [
    {
      "affs": [
        0,
        1,
        2
      ],
      "name": "Zailing Song",
      "orcid": "0009-0000-2632-3148"
    },
    {
      "affs": [
        0,
        1,
        2
      ],
      "name": "Zengkui Liu",
      "orcid": "0000-0001-6506-9787"
    },
    {
      "affs": [
        2,
        3
      ],
      "name": "Fei Xia",
      "orcid": "0000-0001-9458-9175"
    },
    {
      "affs": [
        4
      ],
      "name": "Yuwei Zhang",
      "orcid": "0009-0002-8741-3889"
    },
    {
      "affs": [
        0,
        1,
        2
      ],
      "name": "Xiang Sun",
      "orcid": "0000-0002-2846-8532"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/8gwk84jv4y5yd.bib",
  "cited_by": 0,
  "doi": "10.1021/acs.jctc.6c01363",
  "fulltext_url": "https://europepmc.org/articles/PMC13602924",
  "id": "8gwk84jv4y5yd",
  "issns": [
    "1549-9618",
    "1549-9626"
  ],
  "landing_url": "https://europepmc.org/article/MED/42917464",
  "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": "W7208709017",
  "pdf_url": "https://europepmc.org/articles/PMC13602924?pdf=render",
  "pmcid": "PMC13602924",
  "pmid": "42917464",
  "published": "2026-09-01",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/8gwk84jv4y5yd.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:21:02Z",
      "native_id": "MED:42917464",
      "source": "europepmc",
      "url": "https://europepmc.org/article/MED/42917464"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:1606|Photochemistry and Electron Transfer Studies",
      "subfield": "physical"
    }
  ],
  "title": "Coarse-Grained Nonadiabatic Dynamics in Disordered Condensed Phases.",
  "title_text": "Coarse-Grained Nonadiabatic Dynamics in Disordered Condensed Phases.",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:21:02Z",
  "url": "https://research.draconitic.com/paper/8gwk84jv4y5yd",
  "venue": "Journal of chemical theory and computation",
  "versions": []
}