{
  "abstract": "We demonstrate a new method for calculating the heat capacity of molecular systems by means of highly parallel molecular dynamics simulations. In an approach using dynamical non-equilibrium molecular dynamics, a temperature perturbation is applied to the system, enabling enhanced sampling of equilibrium phase space. Calculation of the isochoric heat capacity of TIP3P is used as an example to validate this method.",
  "abstract_shown": true,
  "affiliations": [
    "Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock’s Close, Bristol, UK, BS8 1TS",
    "Diamond Light Source, Harwell Campus, Didcot, UK, OX11 0DE"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 5,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Josh Dunn",
      "orcid": "0000-0003-2659-0806"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Andrew R. McCluskey"
    },
    {
      "affs": [
        0
      ],
      "name": "A. Sofia F. Oliveira"
    },
    {
      "affs": [
        0
      ],
      "name": "Neil L. Allan"
    },
    {
      "affs": [
        0
      ],
      "name": "Adrian J. Mulholland"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/b6k97ry2cb6eg.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15008407/v1",
  "fulltext_url": null,
  "id": "b6k97ry2cb6eg",
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  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008407/v1",
  "language": null,
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "1606|Advanced Physical and Chemical Molecular Interactions"
    ]
  ],
  "openalex": "W7211888631",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008407/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-07",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/b6k97ry2cb6eg.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:17Z",
      "native_id": "10.26434/chemrxiv.15008407",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008407/v2"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:1606|Advanced Physical and Chemical Molecular Interactions",
      "subfield": "physical"
    }
  ],
  "title": "An Efficient Temperature-Jump Method for the Calculation of Heat Capacities",
  "title_text": "An Efficient Temperature-Jump Method for the Calculation of Heat Capacities",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:19Z",
  "url": "https://research.draconitic.com/paper/b6k97ry2cb6eg",
  "venue": "ChemRxiv",
  "versions": []
}