{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,19]],"date-time":"2026-05-19T05:09:18Z","timestamp":1779167358816,"version":"3.51.4"},"reference-count":62,"publisher":"Wiley","issue":"8","license":[{"start":{"date-parts":[[2026,4,22]],"date-time":"2026-04-22T00:00:00Z","timestamp":1776816000000},"content-version":"vor","delay-in-days":21,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"},{"start":{"date-parts":[[2026,4,1]],"date-time":"2026-04-01T00:00:00Z","timestamp":1775001600000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Nanophotonics"],"published-print":{"date-parts":[[2026,4]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    In the context of light\u2013matter interactions between organic chromophores and confined photons of (plasmonic) nano\u2010resonators, we introduce a general framework that couples ab\u2010initio\u00a0quantum mechanics\/molecular mechanics (QM\/MM) molecular dynamics with a recent quantization approach that allows to describe the electromagnetic field in nanophotonic environments with just a few modes. Arbitrary, lossy, and spatially inhomogeneous photonic environments are represented by a minimal set of interacting\n                    <jats:italic>photonic<\/jats:italic>\n                    modes fitted to the spectral density of the light\u2010confining structure, while geometry\u2010dependent molecular properties are computed on the fly. Applications to few\u2010molecule strong coupling show that strong light\u2013matter interactions persist when molecular degrees of freedom and disorder are included for the chosen system consisting of a nanoparticle dimer coupled to five emitters. At the same time, symmetry\u2010protected degeneracies when modeling these five emitters as two\u2010level\u2010systems are lifted. The framework further reveals how spatial field inhomogeneity and molecular disorder shape cavity\u2010mediated energy transfer. This is illustrated for a donor\u2013acceptor pair consisting in a photo\u2010reactive molecule that becomes resonant to the acceptor upon a light\u2010induced intramolecular proton transfer reaction.\n                  <\/jats:p>","DOI":"10.1002\/nap2.70099","type":"journal-article","created":{"date-parts":[[2026,4,22]],"date-time":"2026-04-22T11:36:00Z","timestamp":1776857760000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Incorporating QM\/MM Molecular Dynamics Into the Few\u2010Mode Quantization Approach for Light\u2013Matter Interactions in Nanophotonic Structures"],"prefix":"10.1002","volume":"15","author":[{"given":"Ruth H.","family":"Tichauer","sequence":"first","affiliation":[{"name":"Departamento de F\u00edsica Te\u00f3rica de la Materia Condensada Universidad Aut\u00f3noma de Madrid  Madrid Spain"},{"name":"Condensed Matter Physics Center (IFIMAC) Universidad Aut\u00f3noma de Madrid  Madrid Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Maksim","family":"Lednev","sequence":"additional","affiliation":[{"name":"Departamento de F\u00edsica Te\u00f3rica de la Materia Condensada Universidad Aut\u00f3noma de Madrid  Madrid Spain"},{"name":"Condensed Matter Physics Center (IFIMAC) Universidad Aut\u00f3noma de Madrid  Madrid Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8148-5334","authenticated-orcid":false,"given":"Gerrit","family":"Groenhof","sequence":"additional","affiliation":[{"name":"Nanoscience Center and Department of Chemistry University of Jyv\u00e4skyl\u00e4  Jyv\u00e4skyl\u00e4 Finland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Johannes","family":"Feist","sequence":"additional","affiliation":[{"name":"Departamento de F\u00edsica Te\u00f3rica de la Materia Condensada Universidad Aut\u00f3noma de Madrid  Madrid Spain"},{"name":"Condensed Matter Physics Center (IFIMAC) 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