{
  "abstract": "We present an automated path-integral generator for resonance Raman (RR) calculations supporting Herzberg-Teller effects and Duschinsky rotation, and able to treat any type of vibrational transition, including overtones, combination bands, as well as hot bands. The method constructs the required tensor invariants directly from low-rank intermediates, avoiding both transition-specific manual derivations and the explicit construction of high-order correlation functions. The generated expressions are canonicalized symbolically and evaluated through optimized contraction paths. Compared to formulations based on explicit high-rank correlation tensors, this substantially lowers the asymptotic cost for several higher-order transition classes while providing a unified workflow for automatic expression generation. We validate the approach for multiple transition families, examine the influence of finite-temperature effects through hot-band contributions, and show how it can be straightforwardly extended to resonance Raman optical activity (RROA).",
  "abstract_shown": true,
  "affiliations": [
    "Scuola Normale Superiore , Piazza dei Cavalieri 7, 56126Pisa, Italy."
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 2,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Andrea Bianchi",
      "orcid": "0009-0000-1713-0635"
    },
    {
      "affs": [
        0
      ],
      "name": "Julien Bloino",
      "orcid": "0000-0003-4245-4695"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/76a54f27mzbks.bib",
  "cited_by": 0,
  "doi": "10.1021/acs.jctc.6c01051",
  "fulltext_url": "https://europepmc.org/articles/PMC13602930",
  "id": "76a54f27mzbks",
  "issns": [
    "1549-9618",
    "1549-9626"
  ],
  "landing_url": "https://europepmc.org/article/MED/42917448",
  "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|Spectroscopy and Quantum Chemical Studies"
    ]
  ],
  "openalex": "W7205015823",
  "pdf_url": "https://europepmc.org/articles/PMC13602930?pdf=render",
  "pmcid": "PMC13602930",
  "pmid": "42917448",
  "published": "2026-09-01",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/76a54f27mzbks.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:21:02Z",
      "native_id": "MED:42917448",
      "source": "europepmc",
      "url": "https://europepmc.org/article/MED/42917448"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3107|Spectroscopy and Quantum Chemical Studies",
      "subfield": "amo"
    }
  ],
  "title": "Efficient Simulation of Higher-Order Transitions in Resonance Raman Spectroscopy and Its Chiral Extension.",
  "title_text": "Efficient Simulation of Higher-Order Transitions in Resonance Raman Spectroscopy and Its Chiral Extension.",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:21:02Z",
  "url": "https://research.draconitic.com/paper/76a54f27mzbks",
  "venue": "Journal of chemical theory and computation",
  "versions": []
}