{
  "annotation_id": "4c132702-b312-41c1-ab13-b977cbec9822",
  "date_created": "2026-03-02T18:00:42.156000Z",
  "date_modified": "2026-03-02T18:00:42.156000Z",
  "file_hash": "9ef2454acdd05b8f7ed4e1e89879242f3d3bf695419a999acb3d4bbc9eaf2333",
  "private": false,
  "record": {
    "abstract": "We present a density-functional theory based molecular-dynamics study of the\nstructural, dynamical, and electronic properties of liquid methanol under\nambient conditions. The calculated radial distribution functions involving the\noxygen and hydroxyl hydrogen show a pronounced hydrogen bonding and compare\nwell with recent neutron diffraction data, except for an underestimate of the\noxygen-oxygen correlation. We observe that, in line with infrared spectroscopic\ndata, the hydroxyl stretching mode is significantly red-shifted in the liquid.\nA substantial enhancement of the dipole moment is accompanied by significant\nfluctuations due to thermal motion. Our results provide valuable data for\nimprovement of empirical potentials.",
    "arxiv_id": "physics/0210123",
    "authors": [
      "Jan-Willem Handgraaf",
      "Titus S. van Erp",
      "Evert Jan Meijer"
    ],
    "categories": [
      "physics.chem-ph"
    ],
    "doi": "10.1016/S0009-2614(02)01779-7",
    "journal_ref": "Chem. Phys. Lett. 367, 617 (2003)",
    "title": "Ab initio molecular dynamics study of liquid methanol",
    "url": "https://arxiv.org/abs/physics/0210123"
  },
  "schema_id": "dorsal/arxiv",
  "source": {
    "execution_id": "5c047f23-07a0-4959-9622-e97c3f50fbd8",
    "id": "arXiv Dataset IDs",
    "type": "Model",
    "variant": "snapshot-2026-03-01",
    "version": "0.1.0"
  },
  "user_id": 1000002
}