{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,14]],"date-time":"2026-10-14T13:46:09Z","timestamp":1791985569282,"version":"4.4.0"},"reference-count":59,"publisher":"Royal Society of Chemistry (RSC)","issue":"39","license":[{"start":{"date-parts":[[2027,9,15]],"date-time":"2027-09-15T00:00:00Z","timestamp":1820966400000},"content-version":"am","delay-in-days":622,"URL":"http:\/\/rsc.li\/journals-terms-of-use"}],"funder":[{"DOI":"10.13039\/501100001807","name":"Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo","doi-asserted-by":"publisher","award":["2025\/27044-5"],"award-info":[{"award-number":["2025\/27044-5"]}],"id":[{"id":"10.13039\/501100001807","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001807","name":"Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo","doi-asserted-by":"publisher","award":["2025\/09784-1"],"award-info":[{"award-number":["2025\/09784-1"]}],"id":[{"id":"10.13039\/501100001807","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003593","name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico","doi-asserted-by":"publisher","award":["408449\/2024-1"],"award-info":[{"award-number":["408449\/2024-1"]}],"id":[{"id":"10.13039\/501100003593","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003593","name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico","doi-asserted-by":"publisher","award":["305002\/2025-2"],"award-info":[{"award-number":["305002\/2025-2"]}],"id":[{"id":"10.13039\/501100003593","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002322","name":"Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior","doi-asserted-by":"publisher","award":["Finance Code 001"],"award-info":[{"award-number":["Finance Code 001"]}],"id":[{"id":"10.13039\/501100002322","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002322","name":"Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior","doi-asserted-by":"publisher","award":["88887.182721\/2025-00"],"award-info":[{"award-number":["88887.182721\/2025-00"]}],"id":[{"id":"10.13039\/501100002322","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Phys. Chem. Chem. Phys."],"abstract":"<jats:p>\n                    Polypyrrole segments tune the electronic structure of carbon quantum dots, creating reactive sites for SO\n                    <jats:sub>2<\/jats:sub>\n                    adsorption and enabling charge trapping for reversible optoelectronic sensing.\n                  <\/jats:p>","DOI":"10.1039\/d6cp03225g","type":"journal-article","created":{"date-parts":[[2026,9,15]],"date-time":"2026-09-15T10:47:57Z","timestamp":1789469277000},"page":"24277-24290","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Reactivity and adsorption mechanisms in polymer\u2013graphene nanocomposites: a theoretical investigation on polypyrrole based systems"],"prefix":"10.1039","volume":"28","author":[{"ORCID":"https:\/\/orcid.org\/0009-0001-3989-3163","authenticated-orcid":false,"given":"Augusto Cisconi","family":"Deienno","sequence":"first","affiliation":[{"name":"S\u00e3o Paulo State University (UNESP), POSMAT, School of Science, Bauru\/SP, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4609-9002","authenticated-orcid":false,"given":"Augusto","family":"Batagin-Neto","sequence":"additional","affiliation":[{"name":"S\u00e3o Paulo State University (UNESP), Institute of Sciences and Engineering, Itapeva\/SP, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2026]]},"reference":[{"key":"D6CP03225G\/cit1\/1","doi-asserted-by":"crossref","first-page":"111053","DOI":"10.1016\/j.microc.2024.111053","volume":"204","author":"Olabintan","year":"2024","journal-title":"Microchem. J."},{"key":"D6CP03225G\/cit2\/1","doi-asserted-by":"crossref","first-page":"100775","DOI":"10.1016\/j.nxmate.2025.100775","volume":"8","author":"Oladele","year":"2025","journal-title":"Next Mater."},{"key":"D6CP03225G\/cit3\/1","doi-asserted-by":"crossref","first-page":"55832","DOI":"10.1039\/C4RA11827H","volume":"4","author":"Camurlu","year":"2014","journal-title":"RSC Adv."},{"key":"D6CP03225G\/cit4\/1","doi-asserted-by":"crossref","first-page":"17729","DOI":"10.1039\/C9CP02638J","volume":"21","author":"Coleone","year":"2019","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D6CP03225G\/cit5\/1","first-page":"pat.5449","author":"Coleone","year":"2021","journal-title":"Polym. Adv. Technol."},{"key":"D6CP03225G\/cit6\/1","doi-asserted-by":"crossref","first-page":"117046","DOI":"10.1016\/j.est.2025.117046","volume":"126","author":"Lapka","year":"2025","journal-title":"J. Energy Storage"},{"key":"D6CP03225G\/cit7\/1","doi-asserted-by":"crossref","first-page":"579","DOI":"10.1002\/pola.28944","volume":"56","author":"Naidek","year":"2018","journal-title":"J. Polym. Sci., Part A:Polym. Chem."},{"key":"D6CP03225G\/cit8\/1","doi-asserted-by":"crossref","first-page":"285","DOI":"10.3390\/nano16050285","volume":"16","author":"Adedoja","year":"2026","journal-title":"Nanomaterials"},{"key":"D6CP03225G\/cit9\/1","doi-asserted-by":"crossref","first-page":"3819","DOI":"10.1021\/acs.jpcc.2c08612","volume":"127","author":"Alves","year":"2023","journal-title":"J. Phys. Chem. C"},{"key":"D6CP03225G\/cit10\/1","doi-asserted-by":"crossref","first-page":"1133","DOI":"10.1007\/s00894-010-0818-1","volume":"17","author":"Hern\u00e1ndez Rosas","year":"2011","journal-title":"J. Mol. Model."},{"key":"D6CP03225G\/cit11\/1","doi-asserted-by":"crossref","first-page":"839","DOI":"10.1007\/s00894-012-1612-z","volume":"19","author":"Chigo Anota","year":"2013","journal-title":"J. Mol. Model."},{"key":"D6CP03225G\/cit12\/1","unstructured":"Advanced Chemistry Development, Inc., 2021"},{"key":"D6CP03225G\/cit13\/1","doi-asserted-by":"crossref","first-page":"17","DOI":"10.1186\/1758-2946-4-17","volume":"4","author":"Hanwell","year":"2012","journal-title":"J. Cheminf."},{"key":"D6CP03225G\/cit14\/1","doi-asserted-by":"crossref","first-page":"309","DOI":"10.1080\/08927022.2012.724174","volume":"39","author":"Batagin-Neto","year":"2013","journal-title":"Mol. Simul."},{"key":"D6CP03225G\/cit15\/1","doi-asserted-by":"crossref","first-page":"1157","DOI":"10.1002\/jcc.20035","volume":"25","author":"Wang","year":"2004","journal-title":"J. Comput. Chem."},{"key":"D6CP03225G\/cit16\/1","doi-asserted-by":"crossref","first-page":"3902","DOI":"10.1021\/ja00299a024","volume":"107","author":"Dewar","year":"1985","journal-title":"J. Am. Chem. Soc."},{"key":"D6CP03225G\/cit17\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/BF00128336","volume":"4","author":"Stewart","year":"1990","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"D6CP03225G\/cit19\/1","doi-asserted-by":"crossref","first-page":"5648","DOI":"10.1063\/1.464913","volume":"98","author":"Becke","year":"1993","journal-title":"J. Chem. Phys."},{"key":"D6CP03225G\/cit20\/1","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","volume":"37","author":"Lee","year":"1988","journal-title":"Phys. Rev. B"},{"key":"D6CP03225G\/cit21\/1","doi-asserted-by":"crossref","first-page":"1200","DOI":"10.1139\/p80-159","volume":"58","author":"Vosko","year":"1980","journal-title":"Can. J. Phys."},{"key":"D6CP03225G\/cit22\/1","doi-asserted-by":"crossref","first-page":"11623","DOI":"10.1021\/j100096a001","volume":"98","author":"Stephens","year":"1994","journal-title":"J. Phys. Chem."},{"key":"D6CP03225G\/cit24\/1","doi-asserted-by":"crossref","first-page":"37707","DOI":"10.1021\/acsomega.6c02636","volume":"11","author":"Galindo","year":"2026","journal-title":"ACS Omega"},{"key":"D6CP03225G\/cit25\/1","doi-asserted-by":"crossref","first-page":"5734","DOI":"10.1021\/acs.jcim.3c00899","volume":"63","author":"Nakata","year":"2023","journal-title":"J. Chem. Inf. Model."},{"key":"D6CP03225G\/cit26\/1","doi-asserted-by":"crossref","first-page":"52763","DOI":"10.1021\/acsomega.5c06567","volume":"10","author":"Souza-Silva","year":"2025","journal-title":"ACS Omega"},{"key":"D6CP03225G\/cit27\/1","doi-asserted-by":"crossref","first-page":"27131","DOI":"10.1021\/acs.jpcc.5b08318","volume":"119","author":"Lin","year":"2015","journal-title":"J. Phys. Chem. C"},{"key":"D6CP03225G\/cit28\/1","doi-asserted-by":"crossref","first-page":"157","DOI":"10.1007\/s00894-018-3660-5","volume":"24","author":"Mand\u00fa","year":"2018","journal-title":"J. Mol. Model."},{"key":"D6CP03225G\/cit29\/1","doi-asserted-by":"crossref","first-page":"5708","DOI":"10.1021\/ja00279a008","volume":"108","author":"Yang","year":"1986","journal-title":"J. Am. Chem. Soc."},{"key":"D6CP03225G\/cit30\/1","doi-asserted-by":"crossref","first-page":"129","DOI":"10.1007\/BF00549096","volume":"44","author":"Hirshfeld","year":"1977","journal-title":"Theor. Chim. Acta"},{"key":"D6CP03225G\/cit31\/1","doi-asserted-by":"crossref","first-page":"1198","DOI":"10.1002\/jcc.10067","volume":"23","author":"De Proft","year":"2002","journal-title":"J. Comput. Chem."},{"key":"D6CP03225G\/cit32\/1","doi-asserted-by":"crossref","first-page":"8236","DOI":"10.1063\/1.478792","volume":"110","author":"Roy","year":"1999","journal-title":"J. Chem. Phys."},{"key":"D6CP03225G\/cit33\/1","doi-asserted-by":"crossref","first-page":"154104","DOI":"10.1063\/1.3382344","volume":"132","author":"Grimme","year":"2010","journal-title":"J. Chem. Phys."},{"key":"D6CP03225G\/cit34\/1","doi-asserted-by":"crossref","first-page":"6615","DOI":"10.1039\/b810189b","volume":"10","author":"Chai","year":"2008","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D6CP03225G\/cit35\/1","doi-asserted-by":"crossref","first-page":"084106","DOI":"10.1063\/1.2834918","volume":"128","author":"Chai","year":"2008","journal-title":"J. Chem. Phys."},{"key":"D6CP03225G\/cit36\/1","first-page":"074005","volume":"28","author":"Tortorella","year":"2016","journal-title":"J. Phys.: Condens. Matter"},{"key":"D6CP03225G\/cit37\/1","doi-asserted-by":"crossref","first-page":"082503","DOI":"10.1063\/5.0216272","volume":"161","author":"Lu","year":"2024","journal-title":"J. Chem. Phys."},{"key":"D6CP03225G\/cit38\/1","doi-asserted-by":"crossref","first-page":"580","DOI":"10.1002\/jcc.22885","volume":"33","author":"Lu","year":"2012","journal-title":"J. Comput. Chem."},{"key":"D6CP03225G\/cit39\/1","doi-asserted-by":"crossref","first-page":"174","DOI":"10.1002\/jcc.21600","volume":"32","author":"Allouche","year":"2011","journal-title":"J. Comput. Chem."},{"key":"D6CP03225G\/cit40\/1","doi-asserted-by":"crossref","first-page":"553","DOI":"10.1080\/00268977000101561","volume":"19","author":"Boys","year":"1970","journal-title":"Mol. Phys."},{"key":"D6CP03225G\/cit41\/1","doi-asserted-by":"crossref","first-page":"110085","DOI":"10.1016\/j.eurpolymj.2020.110085","author":"Lascane","year":"2020","journal-title":"Eur. Polym. J."},{"key":"D6CP03225G\/cit42\/1","doi-asserted-by":"crossref","first-page":"065022","DOI":"10.1088\/1367-2630\/10\/6\/065022","volume":"10","author":"Pecchia","year":"2008","journal-title":"New J. Phys."},{"key":"D6CP03225G\/cit43\/1","first-page":"1710252","volume":"5","author":"Spiegelman","year":"2020","journal-title":"Adv. Phys. X"},{"key":"D6CP03225G\/cit44\/1","doi-asserted-by":"crossref","first-page":"338","DOI":"10.1021\/ct300849w","volume":"9","author":"Gaus","year":"2013","journal-title":"J. Chem. Theory Comput."},{"key":"D6CP03225G\/cit45\/1","doi-asserted-by":"crossref","first-page":"7169","DOI":"10.21105\/joss.07169","volume":"9","author":"Ehlert","year":"2024","journal-title":"J. Open Source Softw."},{"key":"D6CP03225G\/cit46\/1","doi-asserted-by":"crossref","first-page":"69","DOI":"10.1007\/s00214-022-02932-3","volume":"141","author":"Buimaga-Iarinca","year":"2022","journal-title":"Theor. Chem. Acc."},{"key":"D6CP03225G\/cit47\/1","doi-asserted-by":"crossref","first-page":"115105","DOI":"10.1063\/1.4999086","volume":"7","author":"Martinez-Gonzalez","year":"2017","journal-title":"AIP Adv."},{"key":"D6CP03225G\/cit48\/1","doi-asserted-by":"crossref","first-page":"6608","DOI":"10.1039\/c3cp44302g","volume":"15","author":"Thomas","year":"2013","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D6CP03225G\/cit49\/1","doi-asserted-by":"crossref","first-page":"2587210","DOI":"10.1080\/10667857.2025.2587210","volume":"40","author":"Gharaati","year":"2025","journal-title":"Mater. Technol."},{"key":"D6CP03225G\/cit50\/1","doi-asserted-by":"crossref","first-page":"233","DOI":"10.3390\/nano8040233","volume":"8","author":"Yu","year":"2018","journal-title":"Nanomaterials"},{"key":"D6CP03225G\/cit51\/1","doi-asserted-by":"crossref","first-page":"100054","DOI":"10.1016\/j.cartre.2021.100054","volume":"4","author":"Zhou","year":"2021","journal-title":"Carbon Trends"},{"key":"D6CP03225G\/cit52\/1","doi-asserted-by":"crossref","first-page":"47","DOI":"10.3390\/cryst16010047","volume":"16","author":"Bellucci","year":"2026","journal-title":"Crystals"},{"key":"D6CP03225G\/cit53\/1","doi-asserted-by":"crossref","first-page":"3726","DOI":"10.1021\/jp075968x","volume":"112","author":"Voznyy","year":"2008","journal-title":"J. Phys. Chem. C"},{"key":"D6CP03225G\/cit54\/1","doi-asserted-by":"crossref","first-page":"1873","DOI":"10.3390\/molecules30091873","volume":"30","author":"Alghamdi","year":"2025","journal-title":"Molecules"},{"key":"D6CP03225G\/cit55\/1","doi-asserted-by":"crossref","first-page":"15496","DOI":"10.1038\/s41598-025-00126-y","volume":"15","author":"Morais","year":"2025","journal-title":"Sci. Rep."},{"issue":"7","key":"D6CP03225G\/cit56\/1","first-page":"7310","volume":"9","author":"Kazemi","year":"2024","journal-title":"ACS Omega"},{"key":"D6CP03225G\/cit57\/1","doi-asserted-by":"crossref","first-page":"417","DOI":"10.1016\/B978-0-12-821496-1.00024-6","volume-title":"Handbook of Nanomaterials for Wastewater Treatment","author":"Krsti\u0107","year":"2021","unstructured":"V.Krsti\u0107 , in  Handbook of Nanomaterials for Wastewater Treatment , ed.  B. Bhanvase ,  S. Sonawane ,  V. Pawade  and  A. Pandit ,  Elsevier ,  2021 ,  pp. 417\u2013481"},{"key":"D6CP03225G\/cit58\/1","doi-asserted-by":"crossref","first-page":"442","DOI":"10.1002\/qua.24869","volume":"115","author":"Casanova","year":"2015","journal-title":"Int. J. Quantum Chem."},{"key":"D6CP03225G\/cit59\/1","volume-title":"Modeling of molecular properties","year":"2011","unstructured":"P. Comba , ed.,  Modeling of molecular properties ,  Wiley-VCH ,  Weinheim ,  2011"},{"key":"D6CP03225G\/cit60\/1","doi-asserted-by":"crossref","first-page":"468","DOI":"10.3390\/nano14050468","volume":"14","author":"Jung","year":"2024","journal-title":"Nanomaterials"},{"key":"D6CP03225G\/cit61\/1","doi-asserted-by":"crossref","first-page":"14086","DOI":"10.1021\/la5037844","volume":"30","author":"Cui","year":"2014","journal-title":"Langmuir"}],"container-title":["Physical Chemistry Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/CP\/article-pdf\/doi\/10.1039\/D6CP03225G\/0\/D6CP03225G.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,14]],"date-time":"2026-10-14T12:56:52Z","timestamp":1791982612000},"score":1,"resource":{"primary":{"URL":"http:\/\/pubs.rsc.org\/CP\/article-lookup\/doi\/10.1039\/D6CP03225G"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026]]},"references-count":59,"journal-issue":{"issue":"39","published-print":{"date-parts":[[2026,10,14]]}},"URL":"https:\/\/doi.org\/10.1039\/d6cp03225g","relation":{},"ISSN":["1463-9076","1463-9084"],"issn-type":[{"value":"1463-9076","type":"print"},{"value":"1463-9084","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026]]}}}