{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,24]],"date-time":"2026-01-24T05:12:29Z","timestamp":1769231549553,"version":"3.49.0"},"reference-count":48,"publisher":"American Chemical Society (ACS)","issue":"13","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Phys. Chem. A"],"published-print":{"date-parts":[[2013,4,4]]},"DOI":"10.1021\/jp312239n","type":"journal-article","created":{"date-parts":[[2013,3,9]],"date-time":"2013-03-09T01:36:11Z","timestamp":1362792971000},"page":"2844-2853","source":"Crossref","is-referenced-by-count":15,"title":["New Parameterization Scheme of DFT-D for Graphitic Materials"],"prefix":"10.1021","volume":"117","author":[{"given":"Karol","family":"Struty\u0144ski","sequence":"first","affiliation":[{"name":"REQUIMTE, Departamento de Qu\u00edmica,\rFaculdade de Ci\u00eancias, Universidade do Porto, Rua do Campo Alegre S\/N, 4169-007 Porto, Portugal"}]},{"given":"Manuel","family":"Melle-Franco","sequence":"additional","affiliation":[{"name":"REQUIMTE, Departamento de Qu\u00edmica,\rFaculdade de Ci\u00eancias, Universidade do Porto, Rua do Campo Alegre S\/N, 4169-007 Porto, Portugal"},{"name":"Departamento de Inform\u00e1tica,\rCentro de Ci\u00eancias e Tecnologias da Computa\u00e7\u00e3o, Universidade do Minho, 4710-057 Braga, Portugal"}]},{"given":"Jos\u00e9 A. N. F.","family":"Gomes","sequence":"additional","affiliation":[{"name":"REQUIMTE, Departamento de Qu\u00edmica,\rFaculdade de Ci\u00eancias, Universidade do Porto, Rua do Campo Alegre S\/N, 4169-007 Porto, Portugal"}]}],"member":"316","published-online":{"date-parts":[[2013,3,25]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"27","DOI":"10.1016\/j.cplett.2007.09.003","volume":"447","author":"Janowski T.","year":"2007","journal-title":"Chem. Phys. Lett."},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"246401","DOI":"10.1103\/PhysRevLett.92.246401","volume":"92","author":"Dion M.","year":"2004","journal-title":"Phys. Rev. Lett."},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"124108","DOI":"10.1063\/1.2768530","volume":"127","author":"Becke A. D.","year":"2007","journal-title":"J. Chem. Phys."},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"10345","DOI":"10.1021\/jp064095o","volume":"110","author":"Podeszwa R.","year":"2006","journal-title":"J. Phys. Chem. A"},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"289","DOI":"10.1021\/ct6002719","volume":"3","author":"Zhao Y.","year":"2007","journal-title":"J. Chem. Theory Comput."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"153004","DOI":"10.1103\/PhysRevLett.93.153004","volume":"93","author":"von Lilienfeld O. A.","year":"2004","journal-title":"Phys. Rev. Lett."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"024101","DOI":"10.1063\/1.1949201","volume":"123","author":"Johnson E. R.","year":"2005","journal-title":"J. Chem. Phys."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"5149","DOI":"10.1063\/1.1329889","volume":"114","author":"Elstner M.","year":"2001","journal-title":"J. Chem. Phys."},{"key":"ref9\/cit9","first-page":"211","volume":"1","author":"Grimme S.","year":"2011","journal-title":"Wiley Interdiscip. Rev.: Comput. Mol. Sci."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"3233","DOI":"10.1021\/j100296a026","volume":"91","author":"Grover J. R.","year":"1987","journal-title":"J. Phys. Chem."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"4294","DOI":"10.1063\/1.465035","volume":"98","author":"Arunan E.","year":"1993","journal-title":"J. Chem. Phys."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"10200","DOI":"10.1021\/jp0469517","volume":"108","author":"Sinnokrot M. O.","year":"2004","journal-title":"J. Phys. Chem. A"},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"1829","DOI":"10.1021\/ct800229h","volume":"4","author":"Pito\u0148\u00e1k M.","year":"2008","journal-title":"J. Chem. Theory Comput."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"114102","DOI":"10.1063\/1.2890968","volume":"128","author":"Bludsk\u00fd O.","year":"2008","journal-title":"J. Chem. Phys."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"1463","DOI":"10.1002\/jcc.20078","volume":"25","author":"Grimme S.","year":"2004","journal-title":"J. Comput. Chem."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"1787","DOI":"10.1002\/jcc.20495","volume":"27","author":"Grimme S.","year":"2006","journal-title":"J. Comput. Chem."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"154104","DOI":"10.1063\/1.3382344","volume":"132","author":"Grimme S.","year":"2010","journal-title":"J. Chem. Phys."},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"7827","DOI":"10.1021\/ja00046a032","volume":"114","author":"Halgren T. A.","year":"1992","journal-title":"J. Am. Chem. Soc."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"555","DOI":"10.1002\/jcc.20570","volume":"28","author":"Jure\u010dka P.","year":"2007","journal-title":"J. Comput. Chem."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"205101","DOI":"10.1103\/PhysRevB.73.205101","volume":"73","author":"Ortmann F.","year":"2006","journal-title":"Phys. Rev. B"},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"1456","DOI":"10.1002\/jcc.21759","volume":"32","author":"Grimme S.","year":"2011","journal-title":"J. Comput. Chem."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"1664","DOI":"10.2320\/matertrans.MF200911","volume":"50","author":"Liu Y.","year":"2009","journal-title":"Mater. Trans."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"3414","DOI":"10.1002\/cphc.201100521","volume":"12","author":"Ehrlich S.","year":"2011","journal-title":"ChemPhysChem"},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"333","DOI":"10.1016\/j.cplett.2007.12.075","volume":"452","author":"Pavone M.","year":"2008","journal-title":"Chem. Phys. Lett."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"1835","DOI":"10.1021\/ct8002282","volume":"4","author":"\u0158ez\u00e1\u010d J.","year":"2008","journal-title":"J. Chem. Theory Comput."},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"220","DOI":"10.1016\/j.cplett.2011.05.025","volume":"510","author":"Voloshina E.","year":"2011","journal-title":"Chem. Phys. Lett."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"934","DOI":"10.1002\/jcc.21112","volume":"30","author":"Barone V.","year":"2009","journal-title":"J. Comput. Chem."},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"861","DOI":"10.1002\/jcc.20841","volume":"29","author":"Vald\u00e9s H.","year":"2008","journal-title":"J. Comput. Chem."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"245429","DOI":"10.1103\/PhysRevB.83.245429","volume":"83","author":"Slstrokawinacuteska J.","year":"2011","journal-title":"Phys. Rev. B"},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"308","DOI":"10.1093\/comjnl\/7.4.308","volume":"7","author":"Nelder J. A.","year":"1965","journal-title":"Comput. J."},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"1477","DOI":"10.1016\/j.cpc.2010.04.018","volume":"181","author":"Valiev M.","year":"2010","journal-title":"Comput. Phys. Commun."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"3098","DOI":"10.1103\/PhysRevA.38.3098","volume":"38","author":"Becke A. D.","year":"1988","journal-title":"Phys. Rev. A"},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","volume":"37","author":"Lee C.","year":"1988","journal-title":"Phys. Rev. B"},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"844","DOI":"10.1103\/PhysRevB.5.844","volume":"5","author":"Slater J. C.","year":"1972","journal-title":"Phys. Rev. B"},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"5048","DOI":"10.1103\/PhysRevB.23.5048","volume":"23","author":"Perdew J. P.","year":"1981","journal-title":"Phys. Rev. B"},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"215","DOI":"10.1007\/s00214-007-0310-x","volume":"120","author":"Zhao Y.","year":"2008","journal-title":"Theor. Chim. Acta"},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"2257","DOI":"10.1063\/1.1677527","volume":"56","author":"Hehre W. J.","year":"1972","journal-title":"J. Chem. Phys."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"1223","DOI":"10.1063\/1.476673","volume":"109","author":"Rassolov V. A.","year":"1998","journal-title":"J. Chem. Phys."},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"5829","DOI":"10.1063\/1.467146","volume":"100","author":"Sch\u00e4fer A.","year":"1994","journal-title":"J. Chem. Phys."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"1382","DOI":"10.1063\/1.434039","volume":"66","author":"Dunning T. H.","year":"1977","journal-title":"J. Chem. Phys."},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"553","DOI":"10.1080\/00268977000101561","volume":"19","author":"Boys S.","year":"1970","journal-title":"Mol. Phys."},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"155406","DOI":"10.1103\/PhysRevB.69.155406","volume":"69","author":"Zacharia R.","year":"2004","journal-title":"Phys. Rev. B"},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"544","DOI":"10.1103\/PhysRev.100.544","volume":"100","author":"Baskin Y.","year":"1955","journal-title":"Phys. Rev."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"490","DOI":"10.1016\/S0009-2614(97)01466-8","volume":"286","author":"Benedict L. X.","year":"1998","journal-title":"Chem. Phys. Lett."},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"196401","DOI":"10.1103\/PhysRevLett.103.196401","volume":"103","author":"Spanu L.","year":"2009","journal-title":"Phys. Rev. Lett."},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"196401","DOI":"10.1103\/PhysRevLett.105.196401","volume":"105","author":"Leb\u00e8gue S.","year":"2010","journal-title":"Phys. Rev. Lett."},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"11199","DOI":"10.1021\/jp0720791","volume":"111","author":"Grimme S.","year":"2007","journal-title":"J. Phys. Chem. C"},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"410","DOI":"10.1126\/science.254.5030.410","volume":"254","author":"Hedberg K.","year":"1991","journal-title":"Science"}],"container-title":["The Journal of Physical Chemistry A"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/jp312239n","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,14]],"date-time":"2023-04-14T08:50:58Z","timestamp":1681462258000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/jp312239n"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2013,3,25]]},"references-count":48,"journal-issue":{"issue":"13","published-print":{"date-parts":[[2013,4,4]]}},"alternative-id":["10.1021\/jp312239n"],"URL":"https:\/\/doi.org\/10.1021\/jp312239n","relation":{},"ISSN":["1089-5639","1520-5215"],"issn-type":[{"value":"1089-5639","type":"print"},{"value":"1520-5215","type":"electronic"}],"subject":[],"published":{"date-parts":[[2013,3,25]]}}}