{
  "abstract": "Accurate modeling of electronically excited states in solution is essential for the rational design of photoactive molecular systems, but requires a reliable treatment of environmental effects. We present a mean-field approach that combines density functional theory with a polarizable continuum model (PCM) to account for environmental dielectric screening, providing an efficient mean-field alternative to higher-cost wavefunction- or many-body-based approaches. The framework employs dielectric-screened range-separated hybrid (SRSH) functionals within PCM to obtain excited states of solvated azobenzene derivatives, a prototypical molecular photoswitch. SRSH-PCM excitation energies better reproduce experiment when the larger static dielectric constant, which also accounts for nuclear polarization, is used to define long-range screening. Using the smaller optical dielectric constant, which represents purely electronic polarization, SRSH-PCM energies align better with previously reported high-quality GW-Bethe-Salpeter equation (GW/BSE) energies [Kshirsagar et al., JCTC 2020]. Our findings demonstrate that mean-field SRSH-PCM provides an effective description of excited-state properties while offering insights into the role of environmental screening and, in particular, the importance of accounting for nuclear contributions to dielectric screening in many-body calculations of solution-phase excitation energies.",
  "abstract_shown": true,
  "affiliations": [
    "Kent State University , Department of Chemistry and Biochemistry, Kent, Ohio44242, United States."
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 2,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Aswathy Jayachandran",
      "orcid": "0009-0004-2672-8216"
    },
    {
      "affs": [
        0
      ],
      "name": "Barry D Dunietz",
      "orcid": "0000-0002-6982-8995"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/802mvnxmv4car.bib",
  "cited_by": 0,
  "doi": "10.1021/acs.jctc.6c01302",
  "fulltext_url": "https://europepmc.org/articles/PMC13671178",
  "id": "802mvnxmv4car",
  "issns": [
    "1549-9618",
    "1549-9626"
  ],
  "landing_url": "https://europepmc.org/article/MED/42917271",
  "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",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7213892739",
  "pdf_url": "https://europepmc.org/articles/PMC13671178?pdf=render",
  "pmcid": "PMC13671178",
  "pmid": "42917271",
  "published": "2026-10-01",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/802mvnxmv4car.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:20:36Z",
      "native_id": "MED:42917271",
      "source": "europepmc",
      "url": "https://europepmc.org/article/MED/42917271"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3107|Advanced Chemical Physics Studies",
      "subfield": "amo"
    }
  ],
  "title": "Dielectric-Screened Functionals for Cis-Trans Excitation Energies of Solvated Azobenzene Derivatives: Screening Trends in Comparison with Experiment and Published GW/BSE Calculations.",
  "title_text": "Dielectric-Screened Functionals for Cis-Trans Excitation Energies of Solvated Azobenzene Derivatives: Screening Trends in Comparison with Experiment and Published GW/BSE Calculations.",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:20:36Z",
  "url": "https://research.draconitic.com/paper/802mvnxmv4car",
  "venue": "Journal of chemical theory and computation",
  "versions": []
}