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For this purpose, seven density functional approximations (DFAs) were used, differing in the exchange\u2013correlation functional (PBE, SCAN, HSE06, and vdW-optB86b) and the long-range dispersion correction (D2, D3, D4, and MBD). Thermal effects on the structure, enthalpy (\u0394adsH), and Gibbs free energy (\u0394adsG) of adsorption were analyzed. The relatively fast surface diffusion of the adsorbate was identified as the dominant anharmonic effect causing an increase in \u0394adsG of up to 50% compared to static harmonic calculations. In contrast, the anharmonic effect on \u0394adsH was shown to be nearly negligible. The computed thermodynamic data were used to predict the desorption kinetics parameters, i.e., activation energy (Ea), Arrhenius pre-factor (\u03bd), and position of desorption maximum (Tmax). Among the DFAs tested, the PBE + D4 method was found to provide the best overall agreement with the experimental data. The SCAN + MBD, PBE + D3, and PBE + D2 methods predict Ea values that agree with the experimentally determined value within the reported uncertainty but significantly underestimate Tmax.<\/jats:p>","DOI":"10.1063\/5.0280806","type":"journal-article","created":{"date-parts":[[2025,9,23]],"date-time":"2025-09-23T11:58:46Z","timestamp":1758628726000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":3,"title":["Adsorption of benzene on graphene studied by ML-accelerated <i>ab\u00a0initio<\/i> molecular dynamics simulations"],"prefix":"10.1063","volume":"163","author":[{"ORCID":"https:\/\/orcid.org\/0009-0006-5910-6565","authenticated-orcid":false,"given":"Katar\u00edna","family":"Skladanov\u00e1","sequence":"first","affiliation":[{"name":"Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University in Bratislava 1 , Ilkovi\u010dova 6, SK-84215 Bratislava,","place":["Slovakia"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5847-9478","authenticated-orcid":false,"given":"Tom\u00e1\u0161","family":"Bu\u010dko","sequence":"additional","affiliation":[{"name":"Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University in Bratislava 1 , Ilkovi\u010dova 6, SK-84215 Bratislava,","place":["Slovakia"]},{"name":"Institute of Inorganic Chemistry, Slovak Academy of Sciences 2 , D\u00fabravsk\u00e1 cesta 9, SK-84236 Bratislava,","place":["Slovakia"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2025,9,23]]},"reference":[{"key":"2025092307584462300_c1","doi-asserted-by":"publisher","first-page":"666","DOI":"10.1126\/science.1102896","volume":"306","year":"2004","journal-title":"Science"},{"key":"2025092307584462300_c2","doi-asserted-by":"publisher","first-page":"183","DOI":"10.1038\/nmat1849","volume":"6","year":"2007","journal-title":"Nat. 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