{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,2,21]],"date-time":"2025-02-21T08:06:34Z","timestamp":1740125194996,"version":"3.37.3"},"reference-count":82,"publisher":"Royal Society of Chemistry (RSC)","issue":"34","license":[{"start":{"date-parts":[[2024,8,8]],"date-time":"2024-08-08T00:00:00Z","timestamp":1723075200000},"content-version":"am","delay-in-days":585,"URL":"http:\/\/rsc.li\/journals-terms-of-use"}],"funder":[{"DOI":"10.13039\/501100001871","name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia","doi-asserted-by":"publisher","award":["UIDB\/04046\/2020","UIDP\/ 04046\/2020","FCT\/CHINA-BILATERAL-2017\/2019","2021.00381.CEECIND"],"award-info":[{"award-number":["UIDB\/04046\/2020","UIDP\/ 04046\/2020","FCT\/CHINA-BILATERAL-2017\/2019","2021.00381.CEECIND"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002855","name":"Ministry of Science and Technology of the People's Republic of China","doi-asserted-by":"publisher","award":["2016YFE0132600"],"award-info":[{"award-number":["2016YFE0132600"]}],"id":[{"id":"10.13039\/501100002855","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Phys. Chem. Chem. Phys."],"abstract":"<jats:p>Pd(<jats:sc>ii<\/jats:sc>)Cl<jats:sub>2<\/jats:sub>catalysts favor the regioselective C8\u2013H activation of quinoline N-oxides owing to the higher stability of the \u03c3-complex, in contrast to Pd(<jats:sc>ii<\/jats:sc>) acetate which favors C2\u2013H activation.<\/jats:p>","DOI":"10.1039\/d3cp02445h","type":"journal-article","created":{"date-parts":[[2023,8,8]],"date-time":"2023-08-08T22:41:56Z","timestamp":1691534516000},"page":"22755-22767","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["C\u2013H functionalization of quinoline N-oxides catalyzed by Pd(<scp>ii<\/scp>) complexes: a computational study"],"prefix":"10.1039","volume":"25","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0492-6666","authenticated-orcid":false,"given":"Paulo J.","family":"Costa","sequence":"first","affiliation":[{"name":"BioISI \u2013 Instituto de Biossistemas e Ci\u00eancias Integrativas, Departamento de Qu\u00edmica e Bioqu\u00edmica, Faculdade de Ci\u00eancias, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1458-2526","authenticated-orcid":false,"given":"Frederico F.","family":"Martins","sequence":"additional","affiliation":[{"name":"BioISI \u2013 Instituto de Biossistemas e Ci\u00eancias Integrativas, Departamento de Qu\u00edmica e Bioqu\u00edmica, Faculdade de Ci\u00eancias, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3404-1543","authenticated-orcid":false,"given":"Chao","family":"Pi","sequence":"additional","affiliation":[{"name":"College of Chemistry, Henan Key Laboratory of Chemical Biology and Organic Chemistry, Key Laboratory of Applied Chemistry of Henan Universities, Zhengzhou University, Zhengzhou 450052, People's Republic of China"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5759-766X","authenticated-orcid":false,"given":"Xiuling","family":"Cui","sequence":"additional","affiliation":[{"name":"College of Chemistry, Henan Key Laboratory of Chemical Biology and Organic Chemistry, Key Laboratory of Applied Chemistry of Henan Universities, Zhengzhou University, Zhengzhou 450052, People's Republic of China"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6872-3569","authenticated-orcid":false,"given":"Maria Jos\u00e9","family":"Calhorda","sequence":"additional","affiliation":[{"name":"BioISI \u2013 Instituto de Biossistemas e Ci\u00eancias Integrativas, Departamento de Qu\u00edmica e Bioqu\u00edmica, Faculdade de Ci\u00eancias, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal"}]}],"member":"292","published-online":{"date-parts":[[2023]]},"reference":[{"key":"D3CP02445H\/cit1a\/1","doi-asserted-by":"crossref","first-page":"316","DOI":"10.1002\/352760183X","volume-title":"The Chemistry of Heterocycles","author":"Eicher","year":"2003","unstructured":"T.Eicher , S.Hauptmann and A.Speicher , The Chemistry of Heterocycles , Wiley-VCH , Weinheim , 2nd edn, 2003 , vol. 6, pp. 316\u2013336"},{"key":"D3CP02445H\/cit1b\/1","doi-asserted-by":"crossref","first-page":"309","DOI":"10.1016\/B978-008044992-0.00606-4","volume-title":"Comprehensive Heterocyclic Chemistry III","author":"McAteer","year":"2008","unstructured":"C. H.McAteer , M.Balasubramanian and R.Murugan , 7.06 - Pyridines and their Benzo Derivatives: Applications , in Comprehensive Heterocyclic Chemistry III , ed. A. R. Katritzky , C. A. Ramsden , E. F. V. Scriven and R. J. K. Taylor , Elsevier , Oxford , 2008 , vol. 7, pp. 309\u2013336"},{"key":"D3CP02445H\/cit1c\/1","doi-asserted-by":"crossref","first-page":"161","DOI":"10.1016\/S0010-8545(98)90027-3","volume":"171","author":"Chen","year":"1998","journal-title":"Coord. Chem. Rev."},{"key":"D3CP02445H\/cit2a\/1","doi-asserted-by":"crossref","first-page":"8481","DOI":"10.1021\/acs.chemrev.7b00307","volume":"117","author":"Crabtree","year":"2017","journal-title":"Chem. Rev."},{"key":"D3CP02445H\/cit2b\/1","doi-asserted-by":"crossref","first-page":"497","DOI":"10.1080\/01614940.2018.1474538","volume":"60","author":"Sharma","year":"2018","journal-title":"Catal. Rev."},{"key":"D3CP02445H\/cit2c\/1","doi-asserted-by":"crossref","first-page":"345","DOI":"10.1080\/01614940.2015.1058623","volume":"57","author":"Sharma","year":"2015","journal-title":"Catal. Rev."},{"key":"D3CP02445H\/cit2d\/1","doi-asserted-by":"crossref","first-page":"5031","DOI":"10.1021\/acscatal.5b01143","volume":"5","author":"Iwai","year":"2015","journal-title":"ACS Catal."},{"key":"D3CP02445H\/cit2e\/1","doi-asserted-by":"crossref","first-page":"2192","DOI":"10.1021\/acs.chemrev.8b00507","volume":"119","author":"Gandeepan","year":"2019","journal-title":"Chem. Rev."},{"key":"D3CP02445H\/cit3a\/1","doi-asserted-by":"crossref","first-page":"2448","DOI":"10.1021\/ja710766j","volume":"130","author":"Nakao","year":"2008","journal-title":"J. Am. Chem. Soc."},{"key":"D3CP02445H\/cit3b\/1","doi-asserted-by":"crossref","first-page":"18086","DOI":"10.1021\/ja208129t","volume":"133","author":"Guan","year":"2011","journal-title":"J. Am. Chem. Soc."},{"key":"D3CP02445H\/cit3c\/1","doi-asserted-by":"crossref","first-page":"20","DOI":"10.1002\/cctc.200900074","volume":"2","author":"Roger","year":"2010","journal-title":"ChemCatChem"},{"key":"D3CP02445H\/cit3d\/1","doi-asserted-by":"crossref","first-page":"3209","DOI":"10.1055\/s-0030-1260212","author":"Nakao","year":"2011","journal-title":"Synthesis"},{"key":"D3CP02445H\/cit4a\/1","doi-asserted-by":"crossref","first-page":"2028","DOI":"10.1021\/acs.orglett.8b00571","volume":"20","author":"Li","year":"2018","journal-title":"Org. Lett."},{"key":"D3CP02445H\/cit4b\/1","doi-asserted-by":"crossref","first-page":"3722","DOI":"10.1021\/acs.orglett.6b01746","volume":"18","author":"Chen","year":"2016","journal-title":"Org. Lett."},{"key":"D3CP02445H\/cit4c\/1","doi-asserted-by":"crossref","first-page":"4598","DOI":"10.1021\/ol502173d","volume":"16","author":"Jeong","year":"2014","journal-title":"Org. Lett."},{"key":"D3CP02445H\/cit4d\/1","doi-asserted-by":"crossref","first-page":"17778","DOI":"10.1021\/ja308205d","volume":"134","author":"Kwak","year":"2012","journal-title":"J. Am. Chem. Soc."},{"key":"D3CP02445H\/cit4e\/1","doi-asserted-by":"crossref","first-page":"416","DOI":"10.1021\/ol403311b","volume":"16","author":"Shang","year":"2014","journal-title":"Org. Lett."},{"key":"D3CP02445H\/cit5\/1","doi-asserted-by":"crossref","first-page":"18020","DOI":"10.1021\/ja056800x","volume":"127","author":"Campeau","year":"2005","journal-title":"J. Am. Chem. Soc."},{"key":"D3CP02445H\/cit6\/1","doi-asserted-by":"crossref","first-page":"13888","DOI":"10.1021\/ja902762a","volume":"131","author":"Wu","year":"2009","journal-title":"J. Am. Chem. Soc."},{"key":"D3CP02445H\/cit7a\/1","doi-asserted-by":"crossref","first-page":"3922","DOI":"10.1002\/adsc.201700931","volume":"359","author":"Chen","year":"2017","journal-title":"Adv. Synth. Catal."},{"key":"D3CP02445H\/cit7b\/1","doi-asserted-by":"crossref","first-page":"440","DOI":"10.1021\/acs.orglett.6b03399","volume":"19","author":"Zhang","year":"2017","journal-title":"Org. Lett."},{"key":"D3CP02445H\/cit7c\/1","doi-asserted-by":"crossref","first-page":"1445","DOI":"10.1021\/acs.orglett.5b00330","volume":"17","author":"Chen","year":"2015","journal-title":"Org. Lett."},{"key":"D3CP02445H\/cit7d\/1","doi-asserted-by":"crossref","first-page":"1840","DOI":"10.1021\/ol500183w","volume":"16","author":"Zhu","year":"2014","journal-title":"Org. Lett."},{"key":"D3CP02445H\/cit7e\/1","doi-asserted-by":"crossref","first-page":"14409","DOI":"10.1039\/C4CC07060G","volume":"50","author":"Wang","year":"2014","journal-title":"Chem. Commun."},{"key":"D3CP02445H\/cit7f\/1","doi-asserted-by":"crossref","first-page":"26244","DOI":"10.1039\/C4RA02820A","volume":"4","author":"Wang","year":"2014","journal-title":"RSC Adv."},{"key":"D3CP02445H\/cit7g\/1","doi-asserted-by":"crossref","first-page":"1270","DOI":"10.1021\/ol400178k","volume":"15","author":"Wu","year":"2013","journal-title":"Org. Lett."},{"key":"D3CP02445H\/cit7h\/1","doi-asserted-by":"crossref","first-page":"1971","DOI":"10.1002\/adsc.201300111","volume":"355","author":"Wu","year":"2013","journal-title":"Adv. Synth. Catal."},{"key":"D3CP02445H\/cit7i\/1","doi-asserted-by":"crossref","first-page":"3858","DOI":"10.1039\/C9GC01175G","volume":"21","author":"Xie","year":"2019","journal-title":"Green Chem."},{"key":"D3CP02445H\/cit7j\/1","doi-asserted-by":"crossref","first-page":"830","DOI":"10.1039\/C8QO01281D","volume":"6","author":"Han","year":"2019","journal-title":"Org. Chem. Front."},{"key":"D3CP02445H\/cit7k\/1","doi-asserted-by":"crossref","first-page":"832","DOI":"10.1002\/adsc.201801430","volume":"361","author":"Li","year":"2019","journal-title":"Adv. Synth. Catal."},{"key":"D3CP02445H\/cit7l\/1","doi-asserted-by":"crossref","first-page":"309","DOI":"10.1039\/C8OB02844C","volume":"17","author":"Zhang","year":"2019","journal-title":"Org. Biomol. Chem."},{"key":"D3CP02445H\/cit8a\/1","doi-asserted-by":"crossref","first-page":"1516","DOI":"10.1002\/adsc.201400223","volume":"356","author":"Shibata","year":"2014","journal-title":"Adv. Synth. Catal."},{"key":"D3CP02445H\/cit8b\/1","doi-asserted-by":"crossref","first-page":"10770","DOI":"10.1021\/ja5053768","volume":"136","author":"Hwang","year":"2014","journal-title":"J. Am. Chem. Soc."},{"key":"D3CP02445H\/cit8c\/1","doi-asserted-by":"crossref","first-page":"8584","DOI":"10.1021\/jacs.5b04043","volume":"137","author":"Shin","year":"2015","journal-title":"J. Am. Chem. Soc."},{"key":"D3CP02445H\/cit8d\/1","doi-asserted-by":"crossref","first-page":"4198","DOI":"10.1021\/acs.orglett.6b01845","volume":"18","author":"Kalsi","year":"2016","journal-title":"Org. Lett."},{"key":"D3CP02445H\/cit8e\/1","doi-asserted-by":"crossref","first-page":"1338","DOI":"10.1039\/C5CC08736H","volume":"52","author":"Barsu","year":"2016","journal-title":"Chem. Commun."},{"key":"D3CP02445H\/cit8f\/1","doi-asserted-by":"crossref","first-page":"3029","DOI":"10.1002\/adsc.201700484","volume":"359","author":"Wang","year":"2017","journal-title":"Adv. Synth. Catal."},{"key":"D3CP02445H\/cit8g\/1","doi-asserted-by":"crossref","first-page":"13150","DOI":"10.1021\/acs.joc.9b01548","volume":"84","author":"Kim","year":"2019","journal-title":"J. Org. Chem."},{"key":"D3CP02445H\/cit8h\/1","doi-asserted-by":"crossref","first-page":"12871","DOI":"10.1021\/acs.joc.9b01538","volume":"84","author":"Dhiman","year":"2019","journal-title":"J. Org. Chem."},{"key":"D3CP02445H\/cit8i\/1","doi-asserted-by":"crossref","first-page":"4728","DOI":"10.1039\/C8OB01108G","volume":"16","author":"You","year":"2018","journal-title":"Org. Biomol. Chem."},{"key":"D3CP02445H\/cit8j\/1","doi-asserted-by":"crossref","first-page":"4068","DOI":"10.1002\/adsc.201800659","volume":"360","author":"You","year":"2018","journal-title":"Adv. Synth. Catal."},{"key":"D3CP02445H\/cit9\/1","doi-asserted-by":"crossref","first-page":"167","DOI":"10.1021\/cs501813v","volume":"5","author":"Stephens","year":"2015","journal-title":"ACS Catal."},{"key":"D3CP02445H\/cit10a\/1","doi-asserted-by":"crossref","first-page":"2411","DOI":"10.1021\/acs.orglett.6b00923","volume":"18","author":"Chen","year":"2016","journal-title":"Org. Lett."},{"key":"D3CP02445H\/cit10b\/1","doi-asserted-by":"crossref","first-page":"3722","DOI":"10.1021\/acs.orglett.6b01746","volume":"18","author":"Chen","year":"2016","journal-title":"Org. Lett."},{"key":"D3CP02445H\/cit11\/1","doi-asserted-by":"crossref","first-page":"13888","DOI":"10.1021\/ja902762a","volume":"131","author":"Wu","year":"2009","journal-title":"J. Am. Chem. Soc."},{"key":"D3CP02445H\/cit12\/1","doi-asserted-by":"crossref","first-page":"3789","DOI":"10.1002\/adsc.201400594","volume":"356","author":"Sun","year":"2014","journal-title":"Adv. Synth. Catal."},{"key":"D3CP02445H\/cit13\/1","doi-asserted-by":"crossref","first-page":"6900","DOI":"10.1039\/c3cc43947j","volume":"49","author":"Chen","year":"2013","journal-title":"Chem. Commun."},{"key":"D3CP02445H\/cit14\/1","doi-asserted-by":"crossref","first-page":"6720","DOI":"10.1021\/acs.orglett.7b03446","volume":"19","author":"Wang","year":"2017","journal-title":"Org. Lett."},{"key":"D3CP02445H\/cit15a\/1","first-page":"795","volume":"2","author":"Kozuch","year":"2012","journal-title":"Wiley Interdiscip. Rev.: Comput. Mol. Sci."},{"key":"D3CP02445H\/cit15b\/1","doi-asserted-by":"crossref","first-page":"101","DOI":"10.1021\/ar1000956","volume":"44","author":"Kozuch","year":"2011","journal-title":"Acc. Chem. Res."},{"key":"D3CP02445H\/cit15c\/1","doi-asserted-by":"crossref","first-page":"978","DOI":"10.1002\/jcc.21669","volume":"32","author":"Uhe","year":"2011","journal-title":"J. Comput. Chem."},{"key":"D3CP02445H\/cit15d\/1","doi-asserted-by":"crossref","first-page":"1413","DOI":"10.1002\/cphc.201100137","volume":"12","author":"Kozuch","year":"2011","journal-title":"ChemPhysChem"},{"key":"D3CP02445H\/cit16\/1","doi-asserted-by":"crossref","first-page":"247","DOI":"10.1016\/S0009-2614(00)00136-6","volume":"319","author":"Agmon","year":"2000","journal-title":"Chem. Phys. Lett."},{"key":"D3CP02445H\/cit17\/1","doi-asserted-by":"crossref","first-page":"11078","DOI":"10.1002\/chem.200901946","volume":"15","author":"Nahra","year":"2009","journal-title":"Chem. \u2013 Eur. J."},{"key":"D3CP02445H\/cit18\/1","doi-asserted-by":"crossref","first-page":"1772","DOI":"10.1021\/acscatal.5b02091","volume":"6","author":"Duarte","year":"2016","journal-title":"ACS Catal."},{"key":"D3CP02445H\/cit19a\/1","doi-asserted-by":"crossref","first-page":"1755","DOI":"10.1021\/ic50197a006","volume":"18","author":"Ziegler","year":"1979","journal-title":"Inorg. Chem."},{"key":"D3CP02445H\/cit19b\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/BF02401406","volume":"46","author":"Ziegler","year":"1977","journal-title":"Theor. Chim. Acta"},{"key":"D3CP02445H\/cit20a\/1","doi-asserted-by":"crossref","first-page":"931","DOI":"10.1002\/jcc.1056","volume":"22","author":"te Velde","year":"2001","journal-title":"J. Comput. Chem."},{"key":"D3CP02445H\/cit20b\/1","first-page":"391","volume":"99","author":"Fonseca Guerra","year":"1998","journal-title":"Theor. Chem. Acc."},{"key":"D3CP02445H\/cit20c\/1","unstructured":"Theoretical Chemistry, Vrije Universiteit, Amsterdam, ADF2013 SCM http:\/\/www.scm.com (accessed July 28th, 2023)"},{"key":"D3CP02445H\/cit21\/1","volume-title":"Density-Functional Theory of Atoms and Molecules","author":"Parr","year":"1989","unstructured":"R. G.Parr and W.Yang , Density-Functional Theory of Atoms and Molecules , Oxford University Press , 1989"},{"key":"D3CP02445H\/cit22\/1","volume-title":"Gaussian 09, Revision E.01","author":"Frisch","year":"2009","unstructured":"M. J.Frisch , G. W.Trucks , H. B.Schlegel , G. E.Scuseria , M. A.Robb , J. R.Cheeseman , G.Scalmani , V.Barone , B.Mennucci , G. A.Petersson , H.Nakatsuji , M.Caricato , X.Li , H. P.Hratchian , A. F.Izmaylov , J.Bloino , G.Zheng , J. L.Sonnenberg , M.Hada , M.Ehara , K.Toyota , R.Fukuda , J.Hasegawa , M.Ishida , T.Nakajima , Y.Honda , O.Kitao , H.Nakai , T.Vreven , J. A.Montgomery Jr , J. E.Peralta , F.Ogliaro , M.Bearpark , J. J.Heyd , E.Brothers , K. N.Kudin , V. N.Staroverov , R.Kobayashi , J.Normand , K.Raghavachari , A.Rendell , J. C.Burant , S. S.Iyengar , J.Tomasi , M.Cossi , N.Rega , J. M.Millam , M.Klene , J. E.Knox , J. B.Cross , V.Bakken , C.Adamo , J.Jaramillo , R.Gomperts , R. E.Stratmann , O.Yazyev , J. A.Austin , R.Cammi , C.Pomelli , J. W.Ochterski , R. L.Martin , K.Morokuma , V. G.Zakrzewski , G. A.Voth , P.Salvador , J. J.Dannenberg , S.Dapprich , A. D.Daniels , \u00d6.Farkas , J. B.Foresman , J. V.Ortiz , J.Cioslowski and D. J.Fox , Gaussian 09, Revision E.01 , Gaussian, Inc. , Wallingford CT , 2009"},{"key":"D3CP02445H\/cit23\/1","doi-asserted-by":"crossref","first-page":"1571","DOI":"10.1002\/(SICI)1096-987X(199610)17:13<1571::AID-JCC9>3.0.CO;2-P","volume":"17","author":"Feller","year":"1996","journal-title":"J. Comput. Chem."},{"key":"D3CP02445H\/cit24\/1","doi-asserted-by":"crossref","first-page":"3297","DOI":"10.1039\/b508541a","volume":"7","author":"Weigend","year":"2005","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D3CP02445H\/cit25\/1","doi-asserted-by":"crossref","first-page":"4814","DOI":"10.1021\/acs.jcim.9b00725","volume":"59","author":"Pritchard","year":"2019","journal-title":"J. Chem. Inf. Model."},{"key":"D3CP02445H\/cit26\/1","doi-asserted-by":"crossref","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","volume":"77","author":"Perdew","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"D3CP02445H\/cit27\/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":"D3CP02445H\/cit28\/1","doi-asserted-by":"crossref","first-page":"2999","DOI":"10.1021\/cr9904009","volume":"105","author":"Tomasi","year":"2005","journal-title":"Chem. Rev."},{"key":"D3CP02445H\/cit29\/1","doi-asserted-by":"crossref","first-page":"561","DOI":"10.1002\/qua.560140504","volume":"14","author":"Bartlett","year":"1978","journal-title":"Int. J. Quantum Chem."},{"key":"D3CP02445H\/cit30\/1","doi-asserted-by":"crossref","first-page":"1910","DOI":"10.1063\/1.443164","volume":"76","author":"Purvis","year":"1982","journal-title":"J. Chem. Phys."},{"key":"D3CP02445H\/cit31\/1","doi-asserted-by":"crossref","first-page":"5968","DOI":"10.1063\/1.453520","volume":"87","author":"Pople","year":"1987","journal-title":"J. Chem. Phys."},{"key":"D3CP02445H\/cit32\/1","doi-asserted-by":"crossref","first-page":"1456","DOI":"10.1002\/jcc.21759","volume":"32","author":"Grimme","year":"2011","journal-title":"J. Comput. Chem."},{"key":"D3CP02445H\/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":"D3CP02445H\/cit34\/1","doi-asserted-by":"crossref","first-page":"2315","DOI":"10.1080\/00268976.2017.1333644","volume":"115","author":"Mardirossian","year":"2017","journal-title":"Mol. Phys."},{"key":"D3CP02445H\/cit35\/1","doi-asserted-by":"crossref","first-page":"7305","DOI":"10.1063\/1.457301","volume":"91","author":"Grev","year":"1989","journal-title":"J. Chem. Phys."},{"key":"D3CP02445H\/cit36\/1","doi-asserted-by":"crossref","first-page":"291","DOI":"10.12688\/f1000research.22758.1","volume":"9","author":"Luchini","year":"2020","journal-title":"F1000Research"},{"key":"D3CP02445H\/cit37\/1","doi-asserted-by":"crossref","first-page":"9955","DOI":"10.1002\/chem.201200497","volume":"18","author":"Grimme","year":"2012","journal-title":"Chem. \u2013 Eur. J."},{"key":"D3CP02445H\/cit38\/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":"D3CP02445H\/cit39\/1","doi-asserted-by":"crossref","first-page":"2092","DOI":"10.1063\/1.476722","volume":"109","author":"Becke","year":"1998","journal-title":"J. Chem. Phys."},{"key":"D3CP02445H\/cit40a\/1","doi-asserted-by":"crossref","first-page":"8822","DOI":"10.1103\/PhysRevB.33.8822","volume":"33","author":"Perdew","year":"1986","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D3CP02445H\/cit40b\/1","doi-asserted-by":"crossref","first-page":"7406","DOI":"10.1103\/PhysRevB.34.7406","volume":"34","author":"Perdew","year":"1986","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D3CP02445H\/cit41\/1","doi-asserted-by":"crossref","first-page":"8943","DOI":"10.1063\/1.478813","volume":"110","author":"van Lenthe","year":"1999","journal-title":"J. Chem. Phys."}],"container-title":["Physical Chemistry Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/en\/content\/articlepdf\/2023\/CP\/D3CP02445H","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,4,18]],"date-time":"2024-04-18T00:59:44Z","timestamp":1713401984000},"score":1,"resource":{"primary":{"URL":"https:\/\/xlink.rsc.org\/?DOI=D3CP02445H"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023]]},"references-count":82,"journal-issue":{"issue":"34","published-print":{"date-parts":[[2023,8,30]]}},"URL":"https:\/\/doi.org\/10.1039\/d3cp02445h","relation":{},"ISSN":["1463-9076","1463-9084"],"issn-type":[{"type":"print","value":"1463-9076"},{"type":"electronic","value":"1463-9084"}],"subject":[],"published":{"date-parts":[[2023]]}}}