{
  "abstract": "We extend the subtractive QM/Me embedding scheme from vacuum to liquid environments: the adsorbate and explicit solvent are treated by a periodic quantum-mechanical layer above a classical metal bath, avoiding the need for metal–solvent interaction parameters. For methoxy on Pt(111) in water (3070 quantum atoms), the performance of three tight-binding Hamiltonians for adiabatic solvation shifts is assessed. The embedding provides analytic energy gradients and substantially reduced computational cost compared to a fully quantum-mechanical model.",
  "abstract_shown": true,
  "affiliations": [
    "Scientific Computing, Science and Technology Facilities Council, Keckwick Lane, Warrington, United Kingdom, WA4 4AD"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 2,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "You Lu",
      "orcid": "0000-0002-7524-4179"
    },
    {
      "affs": [
        0
      ],
      "name": "Thomas W. Keal",
      "orcid": "0000-0001-8747-3975"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/0r26mryttkten.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15008837/v1",
  "fulltext_url": null,
  "id": "0r26mryttkten",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008837/v1",
  "language": null,
  "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",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7212436124",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008837/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-15",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/0r26mryttkten.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:19Z",
      "native_id": "10.26434/chemrxiv.15008837",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008837/v1"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3107|Advanced Chemical Physics Studies",
      "subfield": "amo"
    }
  ],
  "title": "Extended QM/Me: Quantum-Mechanical Explicit Solvation at Solid–Liquid Interfaces",
  "title_text": "Extended QM/Me: Quantum-Mechanical Explicit Solvation at Solid–Liquid Interfaces",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:19Z",
  "url": "https://research.draconitic.com/paper/0r26mryttkten",
  "venue": "ChemRxiv",
  "versions": []
}