{
  "abstract": "Vibrational and electronic spectra provide useful information about structure, dynamics, and function in the condensed phase. Electrostatic mappings have proved to be powerful tools for predicting and interpreting both vibrational and electronic spectra. Numerous special purpose programs exist; however, a general purpose framework is still missing. In this paper, we present a new general purpose mapping program for bridging the gap between structural and dynamical information obtained in molecular dynamics simulations and programs for calculating spectroscopic observables. It comes with a number of preexisting maps to, for example, predict the amide I vibrational spectrum of proteins or to model the electronic Qy band of strongly coupled chlorophyll molecules in photosynthetic systems. The program applying mappings connecting structural or electrostatic properties with excitation frequencies, transition dipoles, and couplings is designed so that the user can easily adapt existing maps or add new maps for desired chromophores.",
  "abstract_shown": true,
  "affiliations": [
    "Zernike Institute for Advanced Materials, AG Groningen, Nijenborgh 3, Netherlands, 9747",
    "Department of Mathematics, Rämistrasse 101, Zürich, Switzerland, CH-8092",
    "Groningen Biomolecular Sciences and Biotechnology institute, University of Groningen, Nijenborgh 7, AG Groningen, Netherlands, 9747",
    "Knowledge Center Biobased Economy, Zernikeplein 11, AS Groningen, Netherlands, 9747"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 10,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Kim E. van Adrichem"
    },
    {
      "affs": [
        0
      ],
      "name": "Tim Zuidema"
    },
    {
      "affs": [
        0
      ],
      "name": "Stephanie Gonzalez-Migoni"
    },
    {
      "affs": [
        0
      ],
      "name": "Gijsbert A. H. ten Hoven"
    },
    {
      "affs": [
        0
      ],
      "name": "Kai Zhong"
    },
    {
      "affs": [
        0
      ],
      "name": "Mónica K. Espinoza Cangahuala"
    },
    {
      "affs": [
        0
      ],
      "name": "Mia L. Falatko"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Markuss G. Ķēniņš"
    },
    {
      "affs": [
        2,
        3
      ],
      "name": "Tsjerk A. Wassenaar"
    },
    {
      "affs": [
        0
      ],
      "name": "Thomas L. C. Jansen",
      "orcid": "0000-0001-6066-6080"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/6zbw2xc85p6gv.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15010172/v1",
  "fulltext_url": null,
  "id": "6zbw2xc85p6gv",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010172/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",
      "3107|Spectroscopy and Quantum Chemical Studies"
    ]
  ],
  "openalex": "W7221102972",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15010172/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-09",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/6zbw2xc85p6gv.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:22Z",
      "native_id": "10.26434/chemrxiv.15010172",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010172/v1"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3107|Spectroscopy and Quantum Chemical Studies",
      "subfield": "amo"
    }
  ],
  "title": "GMAP: A General Purpose Hamiltonian Mapping Program for Computational Spectroscopy",
  "title_text": "GMAP: A General Purpose Hamiltonian Mapping Program for Computational Spectroscopy",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:22Z",
  "url": "https://research.draconitic.com/paper/6zbw2xc85p6gv",
  "venue": "ChemRxiv",
  "versions": []
}