{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,3]],"date-time":"2026-09-03T07:15:49Z","timestamp":1788419749594,"version":"build-2803163510"},"reference-count":71,"publisher":"Wiley","license":[{"start":{"date-parts":[[2026,8,11]],"date-time":"2026-08-11T00:00:00Z","timestamp":1786406400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"},{"start":{"date-parts":[[2026,8,11]],"date-time":"2026-08-11T00:00:00Z","timestamp":1786406400000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Chemistry A European J"],"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>We assess the dielectrically consistent reference interaction site model (DRISM) as an implicit electrolyte framework for modeling the electrochemical double layer, and compare it with the Poisson\u2013Boltzmann model and explicit molecular dynamics results from the literature. We use the gold\u2013electrolyte interface as the main test case and analyze solvent and ionic density profiles, the differential capacitance, and the solvation contribution to CO adsorption. The results show a strong sensitivity to the Lennard\u2010Jones parametrization of metal\u2013ion and metal\u2013water interactions. In particular, we find that the default Lorentz\u2013Berthelot mixing rules are inadequate and lead to excessive  accumulation at the interface, which results in an increase of the differential capacitance at negative electrode potentials. We demonstrate that introducing pair\u2010specific metal\u2013ion parameters yields more symmetric charging behavior and provides greater flexibility. Our findings suggest that using pair\u2010specific parameters, rather than relying on Lorentz\u2013Berthelot mixing rules, improves the accuracy of the model and opens the way for future studies with this improved yet equally performant\u00a0model.<\/jats:p>","DOI":"10.1002\/chem.71502","type":"journal-article","created":{"date-parts":[[2026,8,11]],"date-time":"2026-08-11T14:57:44Z","timestamp":1786460264000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Investigating the Electrochemical Double Layer with Quantum\u2010Chemical Simulations and Implicit Solvation Models"],"prefix":"10.1002","author":[{"ORCID":"https:\/\/orcid.org\/0009-0002-5267-2661","authenticated-orcid":false,"given":"Alessandro","family":"Mangiameli","sequence":"first","affiliation":[{"name":"Department of Chemistry and Catalysis Research Center TUM School of Natural Sciences Technical University Munich Garching 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