{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,30]],"date-time":"2026-09-30T08:00:48Z","timestamp":1790755248012,"version":"4.1.0"},"reference-count":59,"publisher":"Wiley","issue":"25","license":[{"start":{"date-parts":[[2026,9,21]],"date-time":"2026-09-21T00:00:00Z","timestamp":1789948800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by-nc\/4.0\/"},{"start":{"date-parts":[[2026,9,21]],"date-time":"2026-09-21T00:00:00Z","timestamp":1789948800000},"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":[[2026,9,30]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>Partial atomic charges are indispensable tools in chemistry, materials science, and atomic\u2010scale modeling of materials, yet they are not uniquely defined. In this work, we introduce a new charge\u2010assignment model\u2014the Dipole\u2010Projected Overlap Density (DPOD) charges\u2014and assess it systematically against several other schemes: Mulliken (M), L\u00f6wdin (L), electrostatic\u2010potential\u2010fitted (ESP), Weighted L\u00f6wdin (WL), also introduced here, and Mulliken\u2010Dipole (MD) on which DPOD builds. Using Kohn\u2013Sham DFT electron densities for a diverse test set of 37 molecules, we evaluate the ability of each scheme to: (i) reproduce the molecular dipole moment, (ii) accurately describe the electrostatic potential in regions relevant for intermolecular interactions, and (iii) yield chemically meaningful and transferable charge distributions. The DPOD model, which incorporates both monopole and bond\u2010directed dipolar contributions from overlap densities and distributes intra\u2010atomic dipoles locally, is shown to reproduce the molecular dipole moment by construction while providing a robust and chemically consistent description of atomic charges. Across the entire test set, DPOD and ESP charges are the only methods that consistently yield accurate dipole moments; however, ESP charges often suffer from weakly determined fits leading to chemically unreasonable values, particularly in hydrocarbons. DPOD charges, in contrast, remain stable across chemical environments and achieve good electrostatic\u2010potential description. Surprisingly, WL charges, which are related to Natural Population Analysis, also display reasonably good electrostatic\u2010potential performance despite poor dipole\u2010moment accuracy. Overall, our results demonstrate that the DPOD scheme combines strong physical grounding, excellent dipole\u2010moment reproduction, good electrostatic\u2010potential accuracy, and chemical interpretability, making it a promising and reliable option for atomistic simulations, force\u2010field parameterization, and studies requiring chemically meaningful partial atomic charges.<\/jats:p>","DOI":"10.1002\/jcc.70496","type":"journal-article","created":{"date-parts":[[2026,9,22]],"date-time":"2026-09-22T05:52:32Z","timestamp":1790056352000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Partial Atomic Charges, Dipole Moments and Electrostatic Potentials"],"prefix":"10.1002","volume":"47","author":[{"ORCID":"https:\/\/orcid.org\/0009-0009-4344-2582","authenticated-orcid":false,"given":"Jorge","family":"Vega Mart\u00edn","sequence":"first","affiliation":[{"name":"Departamento de F\u00edsica Te\u00f3rica de la Materia Condensada and Condensed Matter Physics Center (IFIMAC) Facultad de Ciencias, Universidad Aut\u00f3noma de Madrid  Madrid Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Daniel G.","family":"Trabada","sequence":"additional","affiliation":[{"name":"Departamento de F\u00edsica Te\u00f3rica de la Materia Condensada and Condensed Matter Physics Center (IFIMAC) Facultad de Ciencias, Universidad Aut\u00f3noma de Madrid  Madrid Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Diego","family":"Soler\u2010Polo","sequence":"additional","affiliation":[{"name":"IMDEA Nanociencia  Madrid Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0009-7491-4634","authenticated-orcid":false,"given":"C.","family":"Rold\u00e1n\u2010Pi\u00f1ero","sequence":"additional","affiliation":[{"name":"Departamento de F\u00edsica Te\u00f3rica de la Materia Condensada and Condensed Matter Physics Center (IFIMAC) Facultad de 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