{
  "abstract": "Quantum chemistry is a foundational tool for chemistry, materials science, computational biology, and others. Despite its power, its application remains restricted to experts due to methodological complexity, software heterogeneity, and the need for informed interpretation. To bridge this accessibility gap, we introduce El Agente Quntur, a hierarchical, multi-agent system designed as a research collaborator for computational quantum chemistry. Quntur follows three strategies: (1) reasoning-driven decisions rather than hard-coded procedural policies, (2) general and composable actions, and (3) guided deep research integration of quantum-chemical reasoning with software logic and syntax. Instantiated in ORCA, Quntur reasons over software documentation and literature to plan, execute, adapt, and analyze in silico chemistry experiments. Benchmarking against Claude Code in the same software environment shows that Quntur's domain-specific agent architecture more faithfully translates open-ended chemical requests into defensible end-to-end computational protocols. We outline advances, bottlenecks, and a roadmap toward an autonomous end-to-end computational chemistry research agent.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemistry, University of Toronto, 80 St. George St., Toronto, ON M5S 3H6, Canada",
    "Vector Institute for Artificial Intelligence, W1140-108 College St., Schwartz Reisman Innovation Campus, Toronto, ON M5G 0C6, Canada",
    "Acceleration Consortium, 700 University Ave., Toronto, ON M7A 2S4, Canada",
    "Department of Computer Science, University of Toronto, 40 St. George St., Toronto, ON M5S 2E4, Canada",
    "Canadian Institute for Advanced Research (CIFAR), 661 University Ave., Toronto, ON M5G 1M1, Canada"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 15,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Juan B. Pérez-Sánchez",
      "orcid": "0000-0003-1267-3627"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Yunheng Zou",
      "orcid": "0009-0007-9131-4468"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Jorge A. Campos-Gonzalez-Angulo",
      "orcid": "0000-0003-1156-3012"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Marcel Müller"
    },
    {
      "affs": [
        0
      ],
      "name": "Ignacio Gustín",
      "orcid": "0000-0003-0240-8782"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Andrew Wang"
    },
    {
      "affs": [
        2
      ],
      "name": "Han Hao"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Tsz Wai Ko",
      "orcid": "0000-0002-0802-9559"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Changhyeok Choi",
      "orcid": "0000-0002-7181-3100"
    },
    {
      "affs": [
        2
      ],
      "name": "Eric S. Isbrandt",
      "orcid": "0009-0004-6916-9151"
    },
    {
      "affs": [
        0,
        3,
        1
      ],
      "name": "Mohammad Ghazi Vakili",
      "orcid": "0000-0002-2927-4975"
    },
    {
      "affs": [
        0
      ],
      "name": "Hanyong Xu"
    },
    {
      "affs": [
        2,
        3
      ],
      "name": "Chris Crebolder",
      "orcid": "0009-0004-5929-109X"
    },
    {
      "affs": [
        4,
        3
      ],
      "name": "Varinia Bernales",
      "orcid": "0000-0002-8446-7956"
    },
    {
      "name": "Alán Aspuru‐Guzik",
      "orcid": "0000-0002-8277-4434"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/55essknwy6692.bib",
  "cited_by": 23,
  "doi": "10.1016/j.chempr.2026.103259",
  "fulltext_url": null,
  "id": "55essknwy6692",
  "issns": [
    "2451-9294",
    "2451-9308"
  ],
  "landing_url": "https://doi.org/10.1016/j.chempr.2026.103259",
  "language": "en",
  "licence": "CC-BY-NC-ND",
  "licence_label": "CC BY-NC-ND",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by-nc-nd/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "2505|Machine Learning in Materials Science"
    ]
  ],
  "openalex": "W7127984589",
  "pdf_url": "https://www.cell.com/chem/pdf/S2451-9294(26)00325-6.pdf",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-01",
  "publisher": "Elsevier BV",
  "ris": "https://research.draconitic.com/paper/55essknwy6692.ris",
  "sources": [
    {
      "first_seen": "2026-11-04T13:21:19Z",
      "native_id": "W7127984589",
      "source": "openalex",
      "url": "https://doi.org/10.1016/j.chempr.2026.103259"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:2505|Machine Learning in Materials Science",
      "subfield": "materials-polymers"
    }
  ],
  "title": "El Agente Quntur: A research collaborator agent for quantum chemistry",
  "title_text": "El Agente Quntur: A research collaborator agent for quantum chemistry",
  "type": "peer-reviewed",
  "updated_at": "2026-11-08T13:20:56Z",
  "url": "https://research.draconitic.com/paper/55essknwy6692",
  "venue": "Chem",
  "versions": []
}