{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,21]],"date-time":"2026-04-21T16:01:30Z","timestamp":1776787290528,"version":"3.51.2"},"reference-count":76,"publisher":"Wiley","issue":"3","license":[{"start":{"date-parts":[[2026,1,31]],"date-time":"2026-01-31T00:00:00Z","timestamp":1769817600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2026,1,31]],"date-time":"2026-01-31T00:00:00Z","timestamp":1769817600000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"funder":[{"DOI":"10.13039\/501100001843","name":"Science and Engineering Research Board","doi-asserted-by":"publisher","award":["CRG\/2022\/006873"],"award-info":[{"award-number":["CRG\/2022\/006873"]}],"id":[{"id":"10.13039\/501100001843","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["aces.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Chemistry \u0097 An Asian Journal"],"published-print":{"date-parts":[[2026,2]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    The quantitative prediction of the \u03c0\u2013\u03c0 interaction energetics of the adsorption of polycyclic aromatic hydrocarbons (PAHs) on graphene remains a challenge, prompting the need for computationally efficient yet reliable methods. Herein, we investigated the intermolecular interactions of aromatic hydrocarbons, benzene, naphthalene, anthracene, pyrene, and coronene, with differently\u2010sized nanographene models using the symmetry\u2010adapted perturbation theory (SAPT) approach at the SAPT0 level. Convergence analysis of the total intermolecular interaction energies and the intervening components established circumcircumcoronene as the smallest nanographene model that can model the adsorption of the chosen aromatic hydrocarbons. The SAPT0 energies were then employed as the reference data for parametrizing an anisotropic analytic potential, namely the PAH anisotropic potential (PAHAP). The thus\u2010parametrized PAHAP was subsequently employed to predict the most stable adsorption geometries of aromatic hydrocarbons over graphene. The estimated interaction energies and equilibrium distances differed significantly from those obtained using the original PAHAP parametrized against SAPT(DFT) interaction energies for small PAH dimers (\n                    <jats:italic>J. Chem. Theory Comput<\/jats:italic>\n                    .,\n                    <jats:bold>2010<\/jats:bold>\n                    ,\n                    <jats:italic>6<\/jats:italic>\n                    , 683\u2013695). Nonetheless, single\u2010point density functional theory electronic energy computation of both sets of PAHAP data yielded very similar energies, suggesting the competence of PAHAP parametrized against a comparatively low\u2010demand computational approach like SAPT0 in modeling \u03c0\u2013\u03c0 interactions.\n                  <\/jats:p>","DOI":"10.1002\/asia.70603","type":"journal-article","created":{"date-parts":[[2026,1,31]],"date-time":"2026-01-31T15:42:16Z","timestamp":1769874136000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Adsorption of Aromatic Hydrocarbons on Graphene: From Energy Decomposition to Stable Adsorption Geometries"],"prefix":"10.1002","volume":"21","author":[{"given":"Megha","family":"Rajeevan","sequence":"first","affiliation":[{"name":"School of Chemistry Indian Institute of Science Education and Research Thiruvananthapuram (IISER TVM)  Thiruvananthapuram India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ajay","family":"Melekamburath","sequence":"additional","affiliation":[{"name":"School of Chemistry Indian Institute of Science Education and Research Thiruvananthapuram (IISER TVM)  Thiruvananthapuram India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Rotti Srinivasamurthy","family":"Swathi","sequence":"additional","affiliation":[{"name":"School of Chemistry Indian Institute of Science Education and Research Thiruvananthapuram (IISER TVM)  Thiruvananthapuram India"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2026,1,31]]},"reference":[{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.1102896"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1021\/nl0731872"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.1157996"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.1038\/nphys1836"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0502848102"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1038\/nature04233"},{"key":"e_1_2_8_8_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.sna.2017.12.028"},{"key":"e_1_2_8_9_1","doi-asserted-by":"publisher","DOI":"10.1007\/s11467\u2010018\u20100859\u2010y"},{"key":"e_1_2_8_10_1","doi-asserted-by":"publisher","DOI":"10.1021\/nn300989g"},{"key":"e_1_2_8_11_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr900070d"},{"key":"e_1_2_8_12_1","first-page":"12403","article-title":"Recent 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