{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,2,21]],"date-time":"2025-02-21T06:53:34Z","timestamp":1740120814593,"version":"3.37.3"},"reference-count":61,"publisher":"American Chemical Society (ACS)","issue":"21","funder":[{"DOI":"10.13039\/501100001871","name":"Funda??o para a Ci?ncia e a Tecnologia","doi-asserted-by":"publisher","award":["PTDC\/FIS\/103587\/2008"],"award-info":[{"award-number":["PTDC\/FIS\/103587\/2008"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004359","name":"Vetenskapsr?det","doi-asserted-by":"publisher","award":["621-2010-5014"],"award-info":[{"award-number":["621-2010-5014"]}],"id":[{"id":"10.13039\/501100004359","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Centro de F?sica de Materiales, Euskal Herriko Unibertsitatea"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Phys. Chem. A"],"published-print":{"date-parts":[[2015,5,28]]},"DOI":"10.1021\/jp5102362","type":"journal-article","created":{"date-parts":[[2015,1,13]],"date-time":"2015-01-13T21:05:43Z","timestamp":1421183143000},"page":"5368-5376","source":"Crossref","is-referenced-by-count":7,"title":["Resonant-Convergent PCM Response Theory for the Calculation of Second Harmonic Generation in Makaluvamines A\u2013V: Pyrroloiminoquinone Marine Natural Products from Poriferans of Genus <i>Zyzzya<\/i>"],"prefix":"10.1021","volume":"119","author":[{"given":"Bruce F.","family":"Milne","sequence":"first","affiliation":[{"name":"Nano-Bio\rSpectroscopy Group and ETSF Scientific Development Centre, Department\rof Materials Physics, University of the Basque Country, CFM CSIC-UPV\/EHU-MPC and DIPC, Avenida de Tolosa 72, E-20018 Donostia, Spain"},{"name":"Centre\rfor Computational Physics, Department of Physics, University of Coimbra, Rua Larga, 3004-516 Coimbra, Portugal"}]},{"given":"Patrick","family":"Norman","sequence":"additional","affiliation":[{"name":"Department\rof Physics, Chemistry and Biology, Link\u00f6ping University, SE-581 83 Link\u00f6ping, Sweden"}]}],"member":"316","published-online":{"date-parts":[[2015,1,29]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"77","DOI":"10.1089\/ind.2009.5.077","volume":"5","author":"Allen M. J.","year":"2009","journal-title":"Indian J. Biotechnol."},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"6658","DOI":"10.1016\/j.bmc.2011.07.017","volume":"19","author":"Radjasa O. K.","year":"2011","journal-title":"Bioorg. Med. Chem."},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"15713","DOI":"10.1021\/ja805171q","volume":"130","author":"Asselberghs I.","year":"2008","journal-title":"J. Am. Chem. Soc."},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"13437","DOI":"10.1021\/jp9046837","volume":"113","author":"Deniset-Besseau A.","year":"2009","journal-title":"J. Phys. Chem. B"},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"074705","DOI":"10.1063\/1.2484035","volume":"126","author":"Perez-Moreno J.","year":"2007","journal-title":"J. Chem. Phys."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"064505-1","DOI":"10.1117\/1.JNP.6.064505","volume":"6","author":"Matczyszyn K.","year":"2012","journal-title":"J. Nanophoton."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"4061","DOI":"10.1021\/ja400098b","volume":"135","author":"De Meulenaere E.","year":"2013","journal-title":"J. Am. Chem. Soc."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"14814","DOI":"10.1039\/c3cp52528g","volume":"15","author":"Milne B. F.","year":"2013","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref9\/cit9","volume-title":"Materials for Key Enabling Technologies","author":"Richter H.","year":"2011","edition":"2"},{"volume-title":"A European Strategy for Key Enabling Technologies \u2013 A Bridge to Growth and Jobs","year":"2012","key":"ref10\/cit10"},{"volume-title":"Directing Matter and Energy: Five Challenges for Science and the Imagination: A Report from the Basic Energy Science Advisory Committee","year":"2007","author":"Hemminger J.","key":"ref11\/cit11"},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"28","DOI":"10.1063\/1.2963009","volume":"61","author":"Fleming G. R.","year":"2008","journal-title":"Phys. Today"},{"key":"ref13\/cit13","volume-title":"Introduction to Nonlinear Optical Effects in Molecules and Polymers","author":"Prasad P. N.","year":"1991","edition":"1"},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"131","DOI":"10.1039\/B512646K","author":"Marder S. R.","year":"2006","journal-title":"Chem. Commun."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"13484","DOI":"10.1039\/c003720f","volume":"12","author":"Reeve J. E.","year":"2010","journal-title":"Phys. Chem. Chem. Phys."},{"volume-title":"Applied Nonlinear Optics","year":"1973","author":"Zernike F.","key":"ref16\/cit16"},{"key":"ref17\/cit17","doi-asserted-by":"crossref","DOI":"10.1017\/CBO9781139167994","volume-title":"The Elements of Nonlinear Optics","author":"Butcher P. N.","year":"1990"},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"776","DOI":"10.1021\/np010581l","volume":"65","author":"Chang L. C.","year":"2002","journal-title":"J. Nat. Prod."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","unstructured":"Dias, N.; Vezin, H.; Lansiaux, A.; Bailly, C.InDNA Binders and Related Subjects;Waring, M. J.; Chaires, J. B., Eds.Topics in Current Chemistry253;Springer:Berlin, 2005; pp89\u2013108.","DOI":"10.1007\/b100444"},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"13593","DOI":"10.1016\/S0040-4020(01)85674-X","volume":"50","author":"Izawa T.","year":"1994","journal-title":"Tetrahedron"},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"1861","DOI":"10.1021\/np50126a008","volume":"58","author":"Schmidt E. W.","year":"1995","journal-title":"J. Nat. Prod."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"2890","DOI":"10.1016\/j.bmcl.2007.02.065","volume":"17","author":"Shinkre B. A.","year":"2007","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"1424","DOI":"10.1021\/np050154y","volume":"68","author":"Utkina N. K.","year":"2005","journal-title":"J. Nat. Prod."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"408","DOI":"10.1021\/np9607262","volume":"60","author":"Venables D. A.","year":"1997","journal-title":"J. Nat. Prod."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"194103","DOI":"10.1063\/1.2107627","volume":"123","author":"Norman P.","year":"2005","journal-title":"J. Chem. Phys."},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"513","DOI":"10.1080\/00268977100100481","volume":"20","author":"Orr B. J.","year":"1971","journal-title":"Mol. Phys."},{"volume-title":"Nonlinear Optics","year":"2003","author":"Boyd R. W.","key":"ref27\/cit27"},{"key":"ref28\/cit28","first-page":"151","volume":"16","author":"Bloembergen N.","year":"1977","journal-title":"Indian J. Pure Appl. Phys."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"20519","DOI":"10.1039\/c1cp21951k","volume":"13","author":"Norman P.","year":"2011","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"1164","DOI":"10.1021\/ct400946k","volume":"10","author":"Pedersen M. N.","year":"2014","journal-title":"J. Chem. Theory Comput."},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"2027","DOI":"10.1021\/cr00031a013","volume":"94","author":"Tomasi J.","year":"1994","journal-title":"Chem. Rev."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"391","DOI":"10.1016\/0301-0104(95)00362-2","volume":"204","author":"Coitino E. L.","year":"1996","journal-title":"Chem. Phys."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"20","DOI":"10.1002\/jcc.540160103","volume":"16","author":"Coitino E. L.","year":"1995","journal-title":"J. Comput. Chem."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"2999","DOI":"10.1021\/cr9904009","volume":"105","author":"Tomasi J.","year":"2005","journal-title":"Chem. Rev."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"2161","DOI":"10.1021\/cr960149m","volume":"99","author":"Cramer R.","year":"1999","journal-title":"Chem. Rev."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"365","DOI":"10.1146\/annurev.physchem.57.032905.104740","volume":"57","author":"Mikkelsen K. V.","year":"2006","journal-title":"Annu. Rev. Phys. Chem."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"144117","DOI":"10.1063\/1.2055180","volume":"123","author":"Frediani L.","year":"2005","journal-title":"J. Chem. Phys."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"5576","DOI":"10.1063\/1.477175","volume":"109","author":"Sylvester-Hvid K. O.","year":"1998","journal-title":"J. Chem. Phys."},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"1347","DOI":"10.1002\/jcc.540141112","volume":"14","author":"Schmidt M. W.","year":"1993","journal-title":"J. Comput. Chem."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"1583","DOI":"10.1002\/qua.22757","volume":"111","author":"Labidi S. N.","year":"2011","journal-title":"Int. J. Quantum Chem."},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"5648","DOI":"10.1063\/1.464913","volume":"98","author":"Becke A. D.","year":"1993","journal-title":"J. Chem. Phys."},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"11623","DOI":"10.1021\/j100096a001","volume":"98","author":"Stephens P. J.","year":"1994","journal-title":"J. Phys. Chem."},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"3297","DOI":"10.1039\/b508541a","volume":"7","author":"Weigend F.","year":"2005","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"134105","DOI":"10.1063\/1.3484283","volume":"133","author":"Rappoport D.","year":"2010","journal-title":"J. Chem. Phys."},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"6223","DOI":"10.1039\/b806561f","volume":"10","author":"Plaquet A.","year":"2008","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"14172","DOI":"10.1039\/c003514a","volume":"12","author":"Botek E.","year":"2010","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"8474","DOI":"10.1021\/jp1056804","volume":"114","author":"Bogdan E.","year":"2010","journal-title":"J. Phys. Chem. A"},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"074113","DOI":"10.1063\/1.3549814","volume":"134","author":"de Wergifosse M.","year":"2011","journal-title":"J. Chem. Phys."},{"key":"ref49\/cit49","doi-asserted-by":"crossref","first-page":"194108","DOI":"10.1063\/1.3134744","volume":"130","author":"Hammond J. R.","year":"2009","journal-title":"J. Chem. Phys."},{"key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"3695","DOI":"10.1039\/c2dt31894f","volume":"42","author":"Milne B. F.","year":"2013","journal-title":"Dalton Trans."},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"044118","DOI":"10.1063\/1.2831900","volume":"128","author":"Peach M. J. G.","year":"2008","journal-title":"J. Chem. Phys."},{"key":"ref52\/cit52","doi-asserted-by":"crossref","first-page":"4465","DOI":"10.1039\/b822941d","volume":"11","author":"Peach M. J. G.","year":"2009","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref53\/cit53","unstructured":"DALTON, A Molecular Electronic Structure Program, release DALTON2013.0, 2013.http:\/\/daltonprogram.org."},{"key":"ref54\/cit54","doi-asserted-by":"crossref","first-page":"269","DOI":"10.1002\/wcms.1172","volume":"4","author":"Aidas K.","year":"2013","journal-title":"WIREs Comput. Mol. Sci."},{"key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"1007","DOI":"10.1063\/1.456153","volume":"90","author":"Dunning T. H.","year":"1989","journal-title":"J. Chem. Phys."},{"key":"ref56\/cit56","doi-asserted-by":"crossref","first-page":"2975","DOI":"10.1063\/1.466439","volume":"100","author":"Woon D. E.","year":"1994","journal-title":"J. Chem. Phys."},{"key":"ref57\/cit57","doi-asserted-by":"crossref","first-page":"4490","DOI":"10.1039\/b903582f","volume":"11","author":"Li Q.","year":"2009","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref58\/cit58","doi-asserted-by":"crossref","first-page":"864","DOI":"10.1103\/PhysRev.136.B864","volume":"136","author":"Hohenberg P.","year":"1964","journal-title":"Phys. Rev."},{"key":"ref59\/cit59","doi-asserted-by":"crossref","first-page":"A1133","DOI":"10.1103\/PhysRev.140.A1133","volume":"140","author":"Kohn W.","year":"1965","journal-title":"Phys. Rev."},{"key":"ref60\/cit60","doi-asserted-by":"crossref","first-page":"997","DOI":"10.1103\/PhysRevLett.52.997","volume":"52","author":"Runge E.","year":"1984","journal-title":"Phys. Rev. Lett."},{"key":"ref61\/cit61","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1016\/j.cplett.2004.06.011","volume":"393","author":"Yanai T.","year":"2004","journal-title":"Chem. Phys. Lett."}],"container-title":["The Journal of Physical Chemistry A"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/jp5102362","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,18]],"date-time":"2023-04-18T05:54:04Z","timestamp":1681797244000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/jp5102362"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2015,1,29]]},"references-count":61,"journal-issue":{"issue":"21","published-print":{"date-parts":[[2015,5,28]]}},"alternative-id":["10.1021\/jp5102362"],"URL":"https:\/\/doi.org\/10.1021\/jp5102362","relation":{},"ISSN":["1089-5639","1520-5215"],"issn-type":[{"type":"print","value":"1089-5639"},{"type":"electronic","value":"1520-5215"}],"subject":[],"published":{"date-parts":[[2015,1,29]]}}}