{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,29]],"date-time":"2026-08-29T08:27:14Z","timestamp":1787992034586,"version":"build-2784847793"},"reference-count":85,"publisher":"Royal Society of Chemistry (RSC)","issue":"11","license":[{"start":{"date-parts":[[2025,1,19]],"date-time":"2025-01-19T00:00:00Z","timestamp":1737244800000},"content-version":"am","delay-in-days":384,"URL":"http:\/\/rsc.li\/journals-terms-of-use"}],"funder":[{"DOI":"10.13039\/501100003593","name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico","doi-asserted-by":"publisher","award":["305401\/2022-0"],"award-info":[{"award-number":["305401\/2022-0"]}],"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":["401125\/2022-0"],"award-info":[{"award-number":["401125\/2022-0"]}],"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":["403961\/2021-1"],"award-info":[{"award-number":["403961\/2021-1"]}],"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":["200675\/2022-2"],"award-info":[{"award-number":["200675\/2022-2"]}],"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":["200682\/2022-9"],"award-info":[{"award-number":["200682\/2022-9"]}],"id":[{"id":"10.13039\/501100003593","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Phys. Chem. Chem. Phys."],"abstract":"<jats:p>In this work, we present a density functional theory benchmark on antioxidant-related properties for a series of six polyphenols that are well-known antioxidants: caffeic acid, cyanidin, ellagic acid, gallic acid, myricetin, and phloretin.<\/jats:p>","DOI":"10.1039\/d3cp04412b","type":"journal-article","created":{"date-parts":[[2024,1,19]],"date-time":"2024-01-19T07:41:50Z","timestamp":1705650110000},"page":"8613-8622","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":22,"title":["A density functional theory benchmark on antioxidant-related properties of polyphenols"],"prefix":"10.1039","volume":"26","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0279-4831","authenticated-orcid":false,"given":"Rodrigo A.","family":"Mendes","sequence":"first","affiliation":[{"name":"Departamento de Qu\u00edmica, Universidade Federal de Mato Grosso, Cuiab\u00e1, Mato Grosso, 78060-900, Brazil"},{"name":"Department of Chemistry, University of Alberta, Edmonton, AB, T6G 2G2, Canada"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5434-101X","authenticated-orcid":false,"given":"Victor A. S.","family":"da Mata","sequence":"additional","affiliation":[{"name":"Departamento de Qu\u00edmica, Universidade Federal de Mato Grosso, Cuiab\u00e1, Mato Grosso, 78060-900, Brazil"},{"name":"Department of Chemistry, University of Alberta, Edmonton, AB, T6G 2G2, Canada"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5384-9222","authenticated-orcid":false,"given":"Alex","family":"Brown","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Alberta, Edmonton, AB, T6G 2G2, Canada"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2192-7345","authenticated-orcid":false,"given":"Gabriel L. C.","family":"de Souza","sequence":"additional","affiliation":[{"name":"Centro de Ci\u00eancias da Natureza, Universidade Federal de S\u00e3o Carlos, Buri, S\u00e3o Paulo, 18290-000, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2024]]},"reference":[{"key":"D3CP04412B\/cit1\/1","doi-asserted-by":"crossref","first-page":"12196","DOI":"10.1021\/jp8058905","volume":"112","author":"Nenadis","year":"2008","journal-title":"J. Phys. Chem. A"},{"key":"D3CP04412B\/cit2\/1","doi-asserted-by":"crossref","first-page":"297","DOI":"10.1016\/j.foodchem.2017.04.106","volume":"237","author":"Dairi","year":"2017","journal-title":"Food Chem."},{"key":"D3CP04412B\/cit3\/1","doi-asserted-by":"crossref","first-page":"1140","DOI":"10.1080\/10942912.2023.2205040","volume":"26","author":"Shahbaz","year":"2023","journal-title":"Int. J. Food Prop."},{"key":"D3CP04412B\/cit4\/1","doi-asserted-by":"crossref","first-page":"1590","DOI":"10.1016\/j.fshw.2023.02.018","volume":"12","author":"Gao","year":"2023","journal-title":"Food Sci. Hum. Wellness"},{"key":"D3CP04412B\/cit5\/1","doi-asserted-by":"crossref","first-page":"317","DOI":"10.1007\/s11418-017-1137-y","volume":"72","author":"Morikawa","year":"2018","journal-title":"J. Nat. Med."},{"key":"D3CP04412B\/cit6\/1","doi-asserted-by":"crossref","first-page":"1173","DOI":"10.1021\/ja002455u","volume":"123","author":"Wright","year":"2001","journal-title":"J. Am. Chem. Soc."},{"key":"D3CP04412B\/cit7\/1","doi-asserted-by":"crossref","first-page":"92","DOI":"10.1021\/jp035901j","volume":"108","author":"Leopoldini","year":"2004","journal-title":"J. Phys. Chem. A"},{"key":"D3CP04412B\/cit8\/1","doi-asserted-by":"crossref","first-page":"134677","DOI":"10.1016\/j.foodchem.2022.134677","volume":"407","author":"Spiegel","year":"2023","journal-title":"Food Chem."},{"key":"D3CP04412B\/cit9\/1","doi-asserted-by":"crossref","first-page":"666647","DOI":"10.3389\/fchem.2021.666647","volume":"9","author":"Parise","year":"2021","journal-title":"Front. Chem."},{"key":"D3CP04412B\/cit10\/1","doi-asserted-by":"crossref","first-page":"9","DOI":"10.1007\/s00214-022-02946-x","volume":"142","author":"Garca-Bugarn","year":"2023","journal-title":"Theor. Chem. Acc."},{"key":"D3CP04412B\/cit11\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/s00894-023-05602-8","volume":"29","author":"Borges","year":"2023","journal-title":"J. Mol. Model."},{"key":"D3CP04412B\/cit12\/1","doi-asserted-by":"crossref","first-page":"101652","DOI":"10.1016\/j.jscs.2023.101652","volume":"27","author":"Hao","year":"2023","journal-title":"J. Saudi Chem. Soc."},{"key":"D3CP04412B\/cit13\/1","doi-asserted-by":"crossref","first-page":"697","DOI":"10.3390\/antiox12030697","volume":"12","author":"Marchese","year":"2023","journal-title":"Antioxidants"},{"key":"D3CP04412B\/cit14\/1","doi-asserted-by":"crossref","first-page":"30","DOI":"10.1007\/s00214-023-02970-5","volume":"142","author":"Ragi","year":"2023","journal-title":"Theor. Chem. Acc."},{"key":"D3CP04412B\/cit15\/1","doi-asserted-by":"crossref","first-page":"3815","DOI":"10.3390\/ijms24043815","volume":"24","author":"Yu","year":"2023","journal-title":"Int. J. Mol. Sci."},{"key":"D3CP04412B\/cit16\/1","doi-asserted-by":"crossref","first-page":"135326","DOI":"10.1016\/j.foodchem.2022.135326","volume":"409","author":"Aree","year":"2023","journal-title":"Food Chem."},{"key":"D3CP04412B\/cit17\/1","doi-asserted-by":"crossref","first-page":"933","DOI":"10.1007\/s10895-022-03104-z","volume":"33","author":"Ma","year":"2023","journal-title":"J. Fluoresc."},{"key":"D3CP04412B\/cit18\/1","doi-asserted-by":"crossref","first-page":"14497","DOI":"10.3390\/ijms232214497","volume":"23","author":"Ami\u0107","year":"2022","journal-title":"Int. J. Mol. Sci."},{"key":"D3CP04412B\/cit19\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/s00894-019-3959-x","volume":"25","author":"Mendes","year":"2019","journal-title":"J. Mol. Model."},{"key":"D3CP04412B\/cit20\/1","doi-asserted-by":"crossref","first-page":"17085","DOI":"10.1039\/D2RA02140D","volume":"12","author":"Shakira","year":"2022","journal-title":"RSC Adv."},{"key":"D3CP04412B\/cit21\/1","doi-asserted-by":"crossref","first-page":"111760","DOI":"10.1016\/j.foodres.2022.111760","volume":"160","author":"Lu","year":"2022","journal-title":"Food Res. Int."},{"key":"D3CP04412B\/cit22\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/s00894-019-3969-8","volume":"25","author":"Maciel","year":"2019","journal-title":"J. Mol. Model."},{"key":"D3CP04412B\/cit23\/1","doi-asserted-by":"crossref","first-page":"7543","DOI":"10.1038\/s41598-017-08024-8","volume":"7","author":"Zheng","year":"2017","journal-title":"Sci. Rep."},{"key":"D3CP04412B\/cit24\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/s00894-019-4247-5","volume":"26","author":"Santos","year":"2020","journal-title":"J. Mol. Model."},{"key":"D3CP04412B\/cit25\/1","first-page":"263","volume":"9","author":"Giacomelli","year":"2004","journal-title":"J. Mol. Model."},{"key":"D3CP04412B\/cit26\/1","doi-asserted-by":"crossref","first-page":"e0121276","DOI":"10.1371\/journal.pone.0121276","volume":"10","author":"Chen","year":"2015","journal-title":"PLoS One"},{"key":"D3CP04412B\/cit27\/1","doi-asserted-by":"crossref","first-page":"114","DOI":"10.1515\/acs-2016-0020","volume":"9","author":"\u0160kor\u0148a","year":"2016","journal-title":"Acta Chim. Slov."},{"key":"D3CP04412B\/cit28\/1","doi-asserted-by":"crossref","first-page":"3098","DOI":"10.1103\/PhysRevA.38.3098","volume":"38","author":"Becke","year":"1988","journal-title":"Phys. Rev. A"},{"key":"D3CP04412B\/cit29\/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":"D3CP04412B\/cit30\/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":"D3CP04412B\/cit31\/1","doi-asserted-by":"crossref","first-page":"11623","DOI":"10.1021\/j100096a001","volume":"98","author":"Stephens","year":"1994","journal-title":"J. Phys. Chem."},{"key":"D3CP04412B\/cit32\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/s00894-016-3118-6","volume":"22","author":"la Rocca","year":"2016","journal-title":"J. Mol. Model."},{"key":"D3CP04412B\/cit33\/1","doi-asserted-by":"crossref","first-page":"198","DOI":"10.1021\/acs.jpca.0c09116","volume":"125","author":"de Souza","year":"2021","journal-title":"J. Phys. Chem. A"},{"key":"D3CP04412B\/cit34\/1","doi-asserted-by":"crossref","first-page":"5058","DOI":"10.3390\/molecules26165058","volume":"26","author":"Spiegel","year":"2021","journal-title":"Molecules"},{"key":"D3CP04412B\/cit35\/1","doi-asserted-by":"crossref","first-page":"234109","DOI":"10.1063\/1.2409292","volume":"125","author":"Vydrov","year":"2006","journal-title":"J. Chem. Phys."},{"key":"D3CP04412B\/cit36\/1","doi-asserted-by":"crossref","first-page":"364","DOI":"10.1021\/ct0502763","volume":"2","author":"Zhao","year":"2006","journal-title":"J. Chem. Theory Comput."},{"key":"D3CP04412B\/cit37\/1","doi-asserted-by":"crossref","first-page":"215","DOI":"10.1007\/s00214-007-0310-x","volume":"120","author":"Zhao","year":"2008","journal-title":"Theor. Chem. Acc."},{"key":"D3CP04412B\/cit38\/1","doi-asserted-by":"crossref","first-page":"213","DOI":"10.1016\/j.tox.2005.09.011","volume":"217","author":"G\u00fcl\u00e7in","year":"2006","journal-title":"Toxicology"},{"key":"D3CP04412B\/cit39\/1","doi-asserted-by":"crossref","first-page":"166","DOI":"10.1021\/jf0108765","volume":"50","author":"Noda","year":"2002","journal-title":"J. Agric. Food Chem."},{"key":"D3CP04412B\/cit40\/1","doi-asserted-by":"crossref","first-page":"2200","DOI":"10.1021\/jf011275g","volume":"50","author":"Priyadarsini","year":"2002","journal-title":"J. Agric. Food Chem."},{"key":"D3CP04412B\/cit41\/1","doi-asserted-by":"crossref","first-page":"27540","DOI":"10.1039\/C5RA01911G","volume":"5","author":"Badhani","year":"2015","journal-title":"RSC Adv."},{"key":"D3CP04412B\/cit42\/1","doi-asserted-by":"crossref","first-page":"79","DOI":"10.1016\/S0009-3084(98)00098-X","volume":"97","author":"Gordon","year":"1998","journal-title":"Chem. Phys. Lipids"},{"key":"D3CP04412B\/cit43\/1","doi-asserted-by":"crossref","first-page":"2210","DOI":"10.1002\/ijc.24189","volume":"124","author":"Wu","year":"2009","journal-title":"Int. J. Cancer"},{"key":"D3CP04412B\/cit44\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/s00894-017-3528-0","volume":"24","author":"Mendes","year":"2018","journal-title":"J. Mol. Model."},{"key":"D3CP04412B\/cit45\/1","doi-asserted-by":"crossref","first-page":"011101","DOI":"10.1063\/1.5011798","volume":"148","author":"Guo","year":"2018","journal-title":"J. Chem. Phys."},{"key":"D3CP04412B\/cit46\/1","volume-title":"Gaussian 16 Revision C.01","author":"Frisch","year":"2016","unstructured":"M. J.Frisch , G. W.Trucks , H. B.Schlegel , G. E.Scuseria , M. A.Robb , J. R.Cheeseman , G.Scalmani , V.Barone , G. A.Petersson , H.Nakatsuji , X.Li , M.Caricato , A. V.Marenich , J.Bloino , B. G.Janesko , R.Gomperts , B.Mennucci , H. P.Hratchian , J. V.Ortiz , A. F.Izmaylov , J. L.Sonnenberg , D.Williams-Young , F.Ding , F.Lipparini , F.Egidi , J.Goings , B.Peng , A.Petrone , T.Henderson , D.Ranasinghe , V. G.Zakrzewski , J.Gao , N.Rega , G.Zheng , W.Liang , M.Hada , M.Ehara , K.Toyota , R.Fukuda , J.Hasegawa , M.Ishida , T.Nakajima , Y.Honda , O.Kitao , H.Nakai , T.Vreven , K.Throssell , J. A.Montgomery, Jr. , J. E.Peralta , F.Ogliaro , M. J.Bearpark , J. J.Heyd , E. N.Brothers , K. N.Kudin , V. N.Staroverov , T. A.Keith , R.Kobayashi , J.Normand , K.Raghavachari , A. P.Rendell , J. C.Burant , S. S.Iyengar , J.Tomasi , M.Cossi , J. M.Millam , M.Klene , C.Adamo , R.Cammi , J. W.Ochterski , R. L.Martin , K.Morokuma , O.Farkas , J. B.Foresman and D. J.Fox , Gaussian 16 Revision C.01 , Gaussian Inc. , Wallingford CT , 2016"},{"key":"D3CP04412B\/cit47\/1","doi-asserted-by":"crossref","first-page":"224108","DOI":"10.1063\/5.0004608","volume":"152","author":"Neese","year":"2020","journal-title":"J. Chem. Phys."},{"key":"D3CP04412B\/cit48\/1","doi-asserted-by":"crossref","first-page":"e1606","DOI":"10.1002\/wcms.1606","volume":"12","author":"Neese","year":"2022","journal-title":"Rev. Comput. Mol. Sci."},{"key":"D3CP04412B\/cit49\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1063\/1.1390175","volume":"577","author":"Perdew","year":"2001","journal-title":"AIP Conf. Proc."},{"key":"D3CP04412B\/cit50\/1","doi-asserted-by":"crossref","first-page":"844","DOI":"10.1103\/PhysRevB.5.844","volume":"5","author":"Slater","year":"1972","journal-title":"Phys. Rev. B"},{"key":"D3CP04412B\/cit51\/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":"D3CP04412B\/cit52\/1","doi-asserted-by":"crossref","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","volume":"77","author":"Perdew","year":"1996","journal-title":"Rev. Lett."},{"key":"D3CP04412B\/cit53\/1","doi-asserted-by":"crossref","first-page":"146401","DOI":"10.1103\/PhysRevLett.91.146401","volume":"91","author":"Tao","year":"2003","journal-title":"Phys. Rev. Lett."},{"key":"D3CP04412B\/cit54\/1","doi-asserted-by":"crossref","first-page":"400","DOI":"10.1063\/1.476577","volume":"109","author":"Van Voorhis","year":"1998","journal-title":"J. Chem. Phys."},{"key":"D3CP04412B\/cit55\/1","doi-asserted-by":"crossref","first-page":"242","DOI":"10.1016\/S0009-2614(97)00651-9","volume":"274","author":"Adamo","year":"1997","journal-title":"Chem. Phys. Lett."},{"key":"D3CP04412B\/cit56\/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":"D3CP04412B\/cit57\/1","doi-asserted-by":"crossref","first-page":"9233","DOI":"10.1063\/1.1412605","volume":"115","author":"Wilson","year":"2001","journal-title":"J. Chem. Phys."},{"key":"D3CP04412B\/cit58\/1","doi-asserted-by":"crossref","first-page":"1372","DOI":"10.1063\/1.464304","volume":"98","author":"Becke","year":"1993","journal-title":"J. Chem. Phys."},{"key":"D3CP04412B\/cit59\/1","doi-asserted-by":"crossref","first-page":"664","DOI":"10.1063\/1.475428","volume":"108","author":"Adamo","year":"1998","journal-title":"J. Chem. Phys."},{"key":"D3CP04412B\/cit60\/1","doi-asserted-by":"crossref","first-page":"6158","DOI":"10.1063\/1.478522","volume":"110","author":"Adamo","year":"1999","journal-title":"J. Chem. Phys."},{"key":"D3CP04412B\/cit61\/1","doi-asserted-by":"crossref","first-page":"2673","DOI":"10.1073\/pnas.0308730100","volume":"101","author":"Xu","year":"2004","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"key":"D3CP04412B\/cit62\/1","doi-asserted-by":"crossref","first-page":"3405","DOI":"10.1063\/1.1774975","volume":"121","author":"Boese","year":"2004","journal-title":"J. Chem. Phys."},{"key":"D3CP04412B\/cit63\/1","doi-asserted-by":"crossref","first-page":"5121","DOI":"10.1021\/jp060231d","volume":"110","author":"Zhao","year":"2006","journal-title":"J. Phys. Chem. A"},{"key":"D3CP04412B\/cit64\/1","doi-asserted-by":"crossref","first-page":"13126","DOI":"10.1021\/jp066479k","volume":"110","author":"Zhao","year":"2006","journal-title":"J. Phys. Chem. A"},{"key":"D3CP04412B\/cit65\/1","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1016\/j.cplett.2004.06.011","volume":"393","author":"Yanai","year":"2004","journal-title":"Chem. Phys. Lett."},{"key":"D3CP04412B\/cit66\/1","doi-asserted-by":"crossref","first-page":"3540","DOI":"10.1063\/1.1383587","volume":"115","author":"Iikura","year":"2001","journal-title":"J. Chem. Phys."},{"key":"D3CP04412B\/cit67\/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":"D3CP04412B\/cit68\/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":"D3CP04412B\/cit69\/1","doi-asserted-by":"crossref","first-page":"724","DOI":"10.1063\/1.1674902","volume":"54","author":"Ditchfield","year":"1971","journal-title":"J. Chem. Phys."},{"key":"D3CP04412B\/cit70\/1","doi-asserted-by":"crossref","first-page":"2257","DOI":"10.1063\/1.1677527","volume":"56","author":"Hehre","year":"1972","journal-title":"J. Chem. Phys."},{"key":"D3CP04412B\/cit71\/1","doi-asserted-by":"crossref","first-page":"213","DOI":"10.1007\/BF00533485","volume":"28","author":"Hariharan","year":"1973","journal-title":"Theor. Chim. Acta"},{"key":"D3CP04412B\/cit72\/1","doi-asserted-by":"crossref","first-page":"650","DOI":"10.1063\/1.438955","volume":"72","author":"Krishnan","year":"1980","journal-title":"J. Chem. Phys."},{"key":"D3CP04412B\/cit73\/1","doi-asserted-by":"crossref","first-page":"294","DOI":"10.1002\/jcc.540040303","volume":"4","author":"Clark","year":"1983","journal-title":"J. Comput. Chem."},{"key":"D3CP04412B\/cit74\/1","doi-asserted-by":"crossref","first-page":"210","DOI":"10.1007\/s00214-003-0544-1","volume":"111","author":"Leopoldini","year":"2004","journal-title":"Theor. Chem. Acc."},{"key":"D3CP04412B\/cit75\/1","doi-asserted-by":"crossref","first-page":"288","DOI":"10.1016\/j.foodchem.2010.08.012","volume":"125","author":"Leopoldini","year":"2011","journal-title":"Food Chem."},{"key":"D3CP04412B\/cit76\/1","doi-asserted-by":"crossref","first-page":"669","DOI":"10.1002\/jcc.10189","volume":"24","author":"Cossi","year":"2003","journal-title":"J. Comput. Chem."},{"key":"D3CP04412B\/cit77\/1","doi-asserted-by":"crossref","first-page":"23","DOI":"10.1016\/0010-4655(79)90065-1","volume":"17","author":"Douady","year":"1979","journal-title":"Comput. Phys. Commun."},{"key":"D3CP04412B\/cit78\/1","doi-asserted-by":"crossref","first-page":"385","DOI":"10.1016\/0301-0104(81)85156-7","volume":"61","author":"Bacskay","year":"1981","journal-title":"Chem. Phys."},{"key":"D3CP04412B\/cit79\/1","doi-asserted-by":"crossref","first-page":"98","DOI":"10.1016\/j.chemphys.2008.10.036","volume":"356","author":"Neese","year":"2009","journal-title":"Chem. Phys."},{"key":"D3CP04412B\/cit80\/1","doi-asserted-by":"crossref","first-page":"3297","DOI":"10.1039\/b508541a","volume":"7","author":"Weigend","year":"2007","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D3CP04412B\/cit81\/1","doi-asserted-by":"crossref","first-page":"31","DOI":"10.1016\/j.comptc.2014.10.020","volume":"1050","author":"Vag\u00e1nek","year":"2014","journal-title":"Comput. Theor. Chem."},{"key":"D3CP04412B\/cit82\/1","doi-asserted-by":"crossref","first-page":"231","DOI":"10.1016\/j.foodchem.2003.05.007","volume":"85","author":"Miliauskas","year":"2004","journal-title":"Food Chem."},{"key":"D3CP04412B\/cit83\/1","doi-asserted-by":"crossref","first-page":"344","DOI":"10.1016\/j.lwt.2005.09.011","volume":"40","author":"Kumaran","year":"2007","journal-title":"LWT"},{"key":"D3CP04412B\/cit84\/1","doi-asserted-by":"crossref","first-page":"604865","DOI":"10.1155\/2013\/604865","volume":"2013","author":"Sharma","year":"2013","journal-title":"Sci. World J."},{"key":"D3CP04412B\/cit85\/1","doi-asserted-by":"crossref","first-page":"960","DOI":"10.1016\/S2221-1691(13)60186-0","volume":"3","author":"Mandal","year":"2013","journal-title":"Asian Pac. J. Trop. Biomed."}],"container-title":["Physical Chemistry Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/en\/content\/articlepdf\/2024\/CP\/D3CP04412B","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,5]],"date-time":"2026-07-05T18:23:03Z","timestamp":1783275783000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.rsc.org\/cp\/article\/26\/11\/8613-8622\/802620"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024]]},"references-count":85,"journal-issue":{"issue":"11","published-print":{"date-parts":[[2024,3,13]]}},"URL":"https:\/\/doi.org\/10.1039\/d3cp04412b","relation":{},"ISSN":["1463-9076","1463-9084"],"issn-type":[{"value":"1463-9076","type":"print"},{"value":"1463-9084","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024]]}}}