{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,5]],"date-time":"2026-10-05T12:02:13Z","timestamp":1791201733630,"version":"4.2.0"},"reference-count":28,"publisher":"Wiley","issue":"26","license":[{"start":{"date-parts":[[2026,9,30]],"date-time":"2026-09-30T00:00:00Z","timestamp":1790726400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2026,9,30]],"date-time":"2026-09-30T00:00:00Z","timestamp":1790726400000},"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":["J Comput Chem"],"published-print":{"date-parts":[[2026,10,5]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>Charge\u2010aware molecular dynamics provides access to dynamically evolving effective atomic charges alongside conventional structural quantities. Here, we introduce a charge\u2010derived polarization fingerprint framework for characterizing local polarization\u2010active environments in  using trajectories generated with a charge\u2010aware neuroevolution potential (\u2010NEP). Local  environments are described using structural quantities, including Ti off\u2010centering and Ti\u2013O bond asymmetry, together with charge\u2010derived descriptors such as the local  dipole magnitude, charge asymmetry, and oxygen\u2010charge fluctuations. Correlation analysis, density mapping, event\u2010aligned trajectory analysis, and principal component analysis reveal coupled variations of structural and charge\u2010derived descriptors across the sampled local environments. In particular, oxygen\u2010charge fluctuations and local dipole magnitudes provide charge\u2010response signatures that complement geometric descriptors in distinguishing transient polarization\u2010active configurations. Independent \/Bader calculations for representative configurations further show that the \u2010NEP effective charges capture aspects of the configuration\u2010dependent charge response, while emphasizing that they should not be interpreted as direct equivalents of electronic\u2010structure partitioned charges. These results demonstrate that charge\u2010aware machine\u2010learning potentials can provide useful model\u2010derived descriptors for characterizing coupled structural and charge\u2010response behavior in complex materials.<\/jats:p>","DOI":"10.1002\/jcc.70516","type":"journal-article","created":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T02:54:29Z","timestamp":1790823269000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Charge\u2010Derived Polarization Fingerprints from Charge\u2010Aware Molecular Dynamics: A Descriptor Framework for BaTiO3"],"prefix":"10.1002","volume":"47","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8889-5889","authenticated-orcid":false,"given":"Junais Habeeb","family":"Mokkath","sequence":"first","affiliation":[{"name":"College of Integrative Studies Abdullah Al Salem University (AASU)  Khaldiya Kuwait"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,9,30]]},"reference":[{"key":"e_1_2_7_2_1","doi-asserted-by":"publisher","DOI":"10.1038\/358136a0"},{"key":"e_1_2_7_3_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.73.1861"},{"key":"e_1_2_7_4_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-540-34591-6_4"},{"key":"e_1_2_7_5_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jssc.2012.05.010"},{"key":"e_1_2_7_6_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevMaterials.5.034414"},{"key":"e_1_2_7_7_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.1103218"},{"key":"e_1_2_7_8_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.110.024101"},{"key":"e_1_2_7_9_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41524-025-01711-5"},{"key":"e_1_2_7_10_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41524-022-00845-0"},{"key":"e_1_2_7_11_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp106206y"},{"key":"e_1_2_7_12_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.86.214106"},{"key":"e_1_2_7_13_1","doi-asserted-by":"publisher","DOI":"10.1021\/ic403032r"},{"key":"e_1_2_7_14_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.4966192"},{"key":"e_1_2_7_15_1","doi-asserted-by":"publisher","DOI":"10.1137\/15M1054183"},{"key":"e_1_2_7_16_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.99.014104"},{"key":"e_1_2_7_17_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-022-29939-5"},{"key":"e_1_2_7_18_1","doi-asserted-by":"publisher","DOI":"10.1038\/s43588-023-00561-9"},{"key":"e_1_2_7_19_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.isci.2024.109673"},{"key":"e_1_2_7_20_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6c00146"},{"key":"e_1_2_7_21_1","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-physchem-042018-052331"},{"key":"e_1_2_7_22_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.3c00735"},{"key":"e_1_2_7_23_1","doi-asserted-by":"publisher","DOI":"10.1038\/s43588-025-00930-6"},{"key":"e_1_2_7_24_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0106617"},{"key":"e_1_2_7_25_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.0c02405"},{"key":"e_1_2_7_26_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0182685"},{"key":"e_1_2_7_27_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-662-69359-9_483"},{"key":"e_1_2_7_28_1","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.adx9804"},{"key":"e_1_2_7_29_1","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0606612103"}],"container-title":["Journal 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