{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,6]],"date-time":"2026-10-06T19:59:31Z","timestamp":1791316771392,"version":"4.3.1"},"reference-count":133,"publisher":"American Chemical Society (ACS)","issue":"13","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Inorg. Chem."],"published-print":{"date-parts":[[2014,7,7]]},"DOI":"10.1021\/ic500283y","type":"journal-article","created":{"date-parts":[[2014,4,21]],"date-time":"2014-04-21T12:22:24Z","timestamp":1398082944000},"page":"6415-6426","source":"Crossref","is-referenced-by-count":70,"title":["Theoretical Spectroscopy and Photodynamics of a Ruthenium Nitrosyl Complex"],"prefix":"10.1021","volume":"53","author":[{"given":"Leon","family":"Freitag","sequence":"first","affiliation":[{"name":"Institut f\u00fcr theoretische Chemie, Universit\u00e4t Wien, W\u00e4hringer Stra\u00dfe 17, 1090 Vienna, Austria"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Leticia","family":"Gonz\u00e1lez","sequence":"additional","affiliation":[{"name":"Institut f\u00fcr theoretische Chemie, Universit\u00e4t Wien, W\u00e4hringer Stra\u00dfe 17, 1090 Vienna, Austria"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2014,4,21]]},"reference":[{"key":"ref1\/cit1a","doi-asserted-by":"crossref","first-page":"1862","DOI":"10.1126\/science.1361684","volume":"258","author":"Culotta E.","year":"1992","journal-title":"Science"},{"key":"ref1\/cit1b","volume-title":"Nitric Oxide and Infection","author":"Fang F. C.","year":"1999"},{"key":"ref1\/cit1c","volume-title":"Nitric Oxide: Biology and Pathobiology","author":"Ignarro L. J.","year":"2000"},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"238","DOI":"10.1016\/j.cbpa.2008.02.009","volume":"12","author":"Rose M. J.","year":"2008","journal-title":"Curr. Opin. Chem. Biol."},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"38","DOI":"10.1016\/j.niox.2011.11.005","volume":"26","author":"Tfouni E.","year":"2012","journal-title":"Nitric Oxide"},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"3897","DOI":"10.1021\/jm040074b","volume":"47","author":"Detty M. R.","year":"2004","journal-title":"J. Med. Chem."},{"key":"ref5\/cit5a","doi-asserted-by":"crossref","first-page":"2947","DOI":"10.1021\/ic981282v","volume":"38","author":"Bourassa J.","year":"1999","journal-title":"Inorg. Chem."},{"key":"ref5\/cit5b","doi-asserted-by":"crossref","first-page":"2288","DOI":"10.1021\/ic020309e","volume":"42","author":"Conrado C. L.","year":"2003","journal-title":"Inorg. Chem."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"68","DOI":"10.1016\/j.molstruc.2005.09.030","volume":"785","author":"Jaworska M.","year":"2006","journal-title":"J. Mol. Struct."},{"key":"ref7\/cit7a","doi-asserted-by":"crossref","first-page":"185","DOI":"10.1016\/S0010-8545(98)90031-5","volume":"171","author":"Ford P.","year":"1998","journal-title":"Coord. Chem. Rev."},{"key":"ref7\/cit7b","doi-asserted-by":"crossref","first-page":"75","DOI":"10.1016\/S0010-8545(98)00228-8","volume":"187","author":"Hoshino M.","year":"1999","journal-title":"Coord. Chem. Rev."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"993","DOI":"10.1021\/cr0000271","volume":"102","author":"Ford P. C.","year":"2002","journal-title":"Chem. Rev."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"2512","DOI":"10.1002\/1521-3773(20020715)41:14<2512::AID-ANIE2512>3.0.CO;2-7","volume":"41","author":"Patra A. K.","year":"2002","journal-title":"Angew. Chem., Int. Ed."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"6812","DOI":"10.1002\/anie.200352070","volume":"42","author":"Patra A. K.","year":"2003","journal-title":"Angew. Chem., Int. Ed."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"4447","DOI":"10.1021\/ja710265j","volume":"130","author":"Eroy-Reveles A. A.","year":"2008","journal-title":"J. Am. Chem. Soc."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"7592","DOI":"10.1021\/ja000137p","volume":"122","author":"Works C. F.","year":"2000","journal-title":"J. Am. Chem. Soc."},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"3728","DOI":"10.1021\/ic020248k","volume":"41","author":"Works C. F.","year":"2002","journal-title":"Inorg. Chem."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"7363","DOI":"10.1021\/ic030110h","volume":"42","author":"Patra A. K.","year":"2003","journal-title":"Inorg. Chem."},{"key":"ref15\/cit15a","doi-asserted-by":"crossref","first-page":"5342","DOI":"10.1021\/ja070247x","volume":"129","author":"Rose M. J.","year":"2007","journal-title":"J. Am. Chem. Soc."},{"key":"ref15\/cit15b","doi-asserted-by":"crossref","first-page":"3933","DOI":"10.1039\/b805332d","author":"Rose M. J.","year":"2008","journal-title":"Chem. Commun."},{"key":"ref15\/cit15c","doi-asserted-by":"crossref","first-page":"289","DOI":"10.1021\/ar100155t","volume":"44","author":"Fry N. L.","year":"2011","journal-title":"Acc. Chem. Res."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"8785","DOI":"10.1039\/c2jm15410b","volume":"22","author":"Bohlender C.","year":"2012","journal-title":"J. Mater. Chem."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"4713","DOI":"10.1016\/j.poly.2007.03.010","volume":"26","author":"Rose M. J.","year":"2007","journal-title":"Polyhedron"},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"10757","DOI":"10.1039\/b907148b","volume":"11","author":"Cramer C. J.","year":"2009","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"57","DOI":"10.1016\/S0010-8545(02)00177-7","volume":"236","author":"Tfouni E.","year":"2003","journal-title":"Coord. Chem. Rev."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"6925","DOI":"10.1021\/ic100491g","volume":"49","author":"De Candia A. G.","year":"2010","journal-title":"Inorg. Chem."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"12192","DOI":"10.1021\/ic201967f","volume":"50","author":"Merkle A. C.","year":"2011","journal-title":"Inorg. Chem."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"4726","DOI":"10.1039\/c2dt12470j","volume":"41","author":"Fry N. L.","year":"2012","journal-title":"Dalton Trans."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"3972","DOI":"10.1021\/ic2011953","volume":"51","author":"Zheng W.","year":"2012","journal-title":"Inorg. Chem."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"87","DOI":"10.1039\/B207765E","volume":"5","author":"Full J.","year":"2003","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"1061","DOI":"10.1063\/1.459170","volume":"93","author":"Tully J. C.","year":"1990","journal-title":"J. Chem. Phys."},{"key":"ref26\/cit26a","doi-asserted-by":"crossref","first-page":"319","DOI":"10.1142\/S0219633602000257","volume":"01","author":"Doltsinis N. L.","year":"2002","journal-title":"J. Theory Comput. Chem."},{"key":"ref26\/cit26b","doi-asserted-by":"crossref","unstructured":"bGonz\u00e1lez, L.; Marquetand, P.; Richter, M.; Gonz\u00e1lez-V\u00e1zquez, J.; Sola, I.InUltrafast Phenomena in Molecular Sciences;de Nalda, R.; Ba\u00f1ares, L., Eds.; Springer Series in Chemical Physics 107;Springer International Publishing:Cham, Switzerland, 2014; pp145\u2013170.","DOI":"10.1007\/978-3-319-02051-8_7"},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"620","DOI":"10.1002\/wcms.64","volume":"1","author":"Barbatti M.","year":"2011","journal-title":"WIREs Comput. Mol. Sci."},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"5889","DOI":"10.1002\/chem.201000184","volume":"16","author":"Moret M.-E.","year":"2010","journal-title":"Chem.\u2014Eur. J."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"101","DOI":"10.1016\/j.chemphys.2011.03.021","volume":"391","author":"Tavernelli I.","year":"2011","journal-title":"Chem. Phys."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"3291","DOI":"10.1002\/qua.23029","volume":"111","author":"Pierloot K.","year":"2011","journal-title":"Int. J. Quantum Chem."},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"28","DOI":"10.1002\/cphc.201100200","volume":"13","author":"Gonz\u00e1lez L.","year":"2012","journal-title":"ChemPhysChem"},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"284","DOI":"10.1016\/j.inoche.2005.11.023","volume":"9","author":"Jaworska M.","year":"2006","journal-title":"Inorg. Chem. Commun."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"505","DOI":"10.1021\/ja036715u","volume":"126","author":"Schenk G.","year":"2004","journal-title":"J. Am. Chem. Soc."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"1518","DOI":"10.1021\/jp910220r","volume":"114","author":"Rado\u0144 M.","year":"2010","journal-title":"J. Phys. Chem. B"},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"4471","DOI":"10.1039\/c002173c","volume":"39","author":"Lahiri G. K.","year":"2010","journal-title":"Dalton Trans."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"2093","DOI":"10.1016\/j.ccr.2007.11.011","volume":"252","author":"Rose M. J.","year":"2008","journal-title":"Coord. Chem. Rev."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"157","DOI":"10.1016\/0301-0104(80)80045-0","volume":"48","author":"Roos B. O.","year":"1980","journal-title":"Chem. Phys."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"5483","DOI":"10.1021\/j100377a012","volume":"94","author":"Andersson K.","year":"1990","journal-title":"J. Phys. Chem."},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"12088","DOI":"10.1039\/c2cc37337h","volume":"48","author":"Kurtikyan T. S.","year":"2012","journal-title":"Chem. Commun."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"11824","DOI":"10.1021\/jp806075b","volume":"112","author":"Rado\u0144 M.","year":"2008","journal-title":"J. Phys. Chem. A"},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"143","DOI":"10.1016\/S0010-8545(02)00295-3","volume":"238","author":"Daniel C.","year":"2003","journal-title":"Coord. Chem. Rev."},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"2083","DOI":"10.1080\/0026897031000109356","volume":"101","author":"Pierloot K.","year":"2003","journal-title":"Mol. Phys."},{"key":"ref43\/cit43","unstructured":"Gagliardi, L.InReviews in Computational Chemistry;Lipkowitz, K. B.; Cundari, T. R., Eds.John Wiley & Sons, Inc.:New York, 2007; pp249\u2013284."},{"key":"ref44\/cit44a","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/s00214-009-0608-y","volume":"124","author":"Pedersen T.","year":"2009","journal-title":"Theor. Chem. Acc."},{"key":"ref44\/cit44b","doi-asserted-by":"crossref","first-page":"024113","DOI":"10.1063\/1.2953696","volume":"129","author":"Aquilante F.","year":"2008","journal-title":"J. Chem. Phys."},{"key":"ref44\/cit44c","doi-asserted-by":"crossref","first-page":"694","DOI":"10.1021\/ct700263h","volume":"4","author":"Aquilante F.","year":"2008","journal-title":"J. Chem. Theory Comput."},{"key":"ref45\/cit45","unstructured":"Delcey, M.; Freitag, L.; Pedersen, T. B.; Aquilante, F.; Lindh, R.; Gonz\u00e1lez, L.J. Chem. Phys. 2014.Accepted"},{"key":"ref46\/cit46a","doi-asserted-by":"crossref","first-page":"2085","DOI":"10.1002\/qua.23219","volume":"112","author":"Brahim H.","year":"2012","journal-title":"Int. J. Quantum Chem."},{"key":"ref46\/cit46b","doi-asserted-by":"crossref","first-page":"975","DOI":"10.1016\/j.ccr.2010.12.027","volume":"255","author":"Bakov\u00e1 R.","year":"2011","journal-title":"Coord. Chem. Rev."},{"key":"ref46\/cit46c","doi-asserted-by":"crossref","first-page":"13","DOI":"10.1016\/j.chemphys.2004.10.036","volume":"311","author":"Vallet V.","year":"2005","journal-title":"Chem. Phys."},{"key":"ref46\/cit46d","first-page":"255","author":"Kayanuma M.","year":"2011","journal-title":"Coord. Chem. Rev."},{"key":"ref46\/cit46e","doi-asserted-by":"crossref","first-page":"11319","DOI":"10.1021\/jp305461z","volume":"116","author":"Heydov\u00e1 R.","year":"2012","journal-title":"J. Phys. Chem. A"},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"187","DOI":"10.1002\/wcms.83","volume":"2","author":"Marian C. M.","year":"2012","journal-title":"WIREs Comput. Mol. Sci."},{"key":"ref48\/cit48a","doi-asserted-by":"crossref","first-page":"8398","DOI":"10.1021\/ja026135h","volume":"124","author":"Bhasikuttan A. C.","year":"2002","journal-title":"J. Am. Chem. Soc."},{"key":"ref48\/cit48b","doi-asserted-by":"crossref","first-page":"12629","DOI":"10.1021\/jp0472313","volume":"108","author":"Bhasikuttan A. C.","year":"2004","journal-title":"J. Phys. Chem. B"},{"key":"ref48\/cit48c","doi-asserted-by":"crossref","first-page":"876","DOI":"10.1021\/ar030111d","volume":"36","author":"McCusker J. K.","year":"2003","journal-title":"Acc. Chem. Res."},{"key":"ref48\/cit48d","doi-asserted-by":"crossref","first-page":"3246","DOI":"10.1002\/ange.200600125","volume":"118","author":"Cannizzo A.","year":"2006","journal-title":"Angew. Chem., Int. Ed."},{"key":"ref48\/cit48e","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1016\/j.chemphys.2011.11.022","volume":"393","author":"Br\u00e4m O.","year":"2012","journal-title":"Chem. Phys."},{"key":"ref48\/cit48f","doi-asserted-by":"crossref","first-page":"8199","DOI":"10.1021\/ja070454x","volume":"129","author":"Gawelda W.","year":"2007","journal-title":"J. Am. Chem. Soc."},{"key":"ref48\/cit48g","doi-asserted-by":"crossref","first-page":"057401","DOI":"10.1103\/PhysRevLett.98.057401","volume":"98","author":"Gawelda W.","year":"2007","journal-title":"Phys. Rev. Lett."},{"key":"ref48\/cit48h","doi-asserted-by":"crossref","first-page":"489","DOI":"10.1126\/science.1165733","volume":"323","author":"Bressler C.","year":"2009","journal-title":"Science"},{"key":"ref48\/cit48i","doi-asserted-by":"crossref","first-page":"7184","DOI":"10.1002\/anie.200902728","volume":"48","author":"Consani C.","year":"2009","journal-title":"Angew. Chem., Int. Ed."},{"key":"ref48\/cit48j","doi-asserted-by":"crossref","first-page":"2677","DOI":"10.1016\/j.ccr.2009.12.007","volume":"254","author":"Cannizzo A.","year":"2010","journal-title":"Coord. Chem. Rev."},{"key":"ref48\/cit48k","doi-asserted-by":"crossref","first-page":"15958","DOI":"10.1021\/jp405362e","volume":"117","author":"Br\u00e4m O.","year":"2013","journal-title":"J. Phys. Chem. C"},{"key":"ref48\/cit48l","doi-asserted-by":"crossref","first-page":"8967","DOI":"10.1021\/ja710763w","volume":"130","author":"Cannizzo A.","year":"2008","journal-title":"J. Am. Chem. Soc."},{"key":"ref48\/cit48m","doi-asserted-by":"crossref","first-page":"6857","DOI":"10.1021\/ja042153i","volume":"127","author":"Juban E. A.","year":"2005","journal-title":"J. Am. Chem. Soc."},{"key":"ref48\/cit48n","doi-asserted-by":"crossref","first-page":"2","DOI":"10.1021\/jp808944n","volume":"113","author":"Hedley G. J.","year":"2009","journal-title":"J. Phys. Chem. A"},{"key":"ref48\/cit48o","doi-asserted-by":"crossref","first-page":"6776","DOI":"10.1021\/ja057687d","volume":"128","author":"Burdzinski G. T.","year":"2006","journal-title":"J. Am. Chem. Soc."},{"key":"ref48\/cit48p","doi-asserted-by":"crossref","first-page":"3523","DOI":"10.1021\/ic801477a","volume":"48","author":"Iwakura I.","year":"2009","journal-title":"Inorg. Chem."},{"key":"ref49\/cit49","doi-asserted-by":"crossref","first-page":"7538","DOI":"10.1021\/jp2021006","volume":"115","author":"Colvin M. T.","year":"2011","journal-title":"J. Phys. Chem. A"},{"key":"ref50\/cit50a","doi-asserted-by":"crossref","first-page":"184","DOI":"10.1021\/jp002042f","volume":"105","author":"Full J.","year":"2001","journal-title":"J. Phys. Chem. A"},{"key":"ref50\/cit50b","doi-asserted-by":"crossref","first-page":"1781","DOI":"10.1002\/jcc.20483","volume":"27","author":"Gonz\u00e1lez L.","year":"2006","journal-title":"J. Comput. Chem."},{"key":"ref50\/cit50c","doi-asserted-by":"crossref","first-page":"4737","DOI":"10.1021\/jp0704259","volume":"111","author":"Ambrosek D.","year":"2007","journal-title":"J. Phys. Chem. A"},{"key":"ref50\/cit50d","doi-asserted-by":"crossref","first-page":"8225","DOI":"10.1039\/c0cc02661a","volume":"46","author":"Gindensperger E.","year":"2010","journal-title":"Chem. Commun."},{"key":"ref50\/cit50e","doi-asserted-by":"crossref","first-page":"1904","DOI":"10.1039\/b800585k","volume":"32","author":"Costa P. J.","year":"2008","journal-title":"New J. Chem."},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"8822","DOI":"10.1103\/PhysRevB.33.8822","volume":"33","author":"Perdew J. P.","year":"1986","journal-title":"Phys. Rev. B"},{"key":"ref52\/cit52","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":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"514","DOI":"10.1016\/0009-2614(93)89151-7","volume":"213","author":"Vahtras O.","year":"1993","journal-title":"Chem. Phys. Lett."},{"key":"ref54\/cit54","doi-asserted-by":"crossref","first-page":"652","DOI":"10.1016\/0009-2614(95)00838-U","volume":"242","author":"Eichkorn K.","year":"1995","journal-title":"Chem. Phys. Lett."},{"key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"9136","DOI":"10.1063\/1.1567253","volume":"118","author":"Sierka M.","year":"2003","journal-title":"J. Chem. Phys."},{"key":"ref56\/cit56","doi-asserted-by":"crossref","first-page":"2571","DOI":"10.1063\/1.463096","volume":"97","author":"Sch\u00e4fer A.","year":"1992","journal-title":"J. Chem. Phys."},{"key":"ref57\/cit57","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":"ref58\/cit58","doi-asserted-by":"crossref","first-page":"123","DOI":"10.1007\/BF01114537","volume":"77","author":"Andrae D.","year":"1990","journal-title":"Theor. Chim. Acta"},{"key":"ref59\/cit59","doi-asserted-by":"crossref","first-page":"119","DOI":"10.1007\/s002140050244","volume":"97","author":"Eichkorn K.","year":"1997","journal-title":"Theor. Chem. Acc."},{"key":"ref60\/cit60","doi-asserted-by":"crossref","first-page":"799","DOI":"10.1039\/P29930000799","author":"Klamt A.","year":"1993","journal-title":"J. Chem. Soc., Perkin Trans. 2"},{"key":"ref61\/cit61","unstructured":"TURBOMOLE V6.5, 2013, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989\u20132007, TURBOMOLE GmbH, since 2007; available fromhttp:\/\/www.turbomole.com."},{"key":"ref62\/cit62","doi-asserted-by":"crossref","first-page":"224","DOI":"10.1002\/jcc.21318","volume":"31","author":"Aquilante F.","year":"2010","journal-title":"J. Comput. Chem."},{"key":"ref63\/cit63","doi-asserted-by":"crossref","first-page":"6575","DOI":"10.1021\/jp0581126","volume":"109","author":"Roos B. O.","year":"2005","journal-title":"J. Phys. Chem. A"},{"key":"ref64\/cit64","doi-asserted-by":"crossref","first-page":"299","DOI":"10.1016\/S0009-2614(98)00252-8","volume":"288","author":"Finley J.","year":"1998","journal-title":"Chem. Phys. Lett."},{"key":"ref65\/cit65","doi-asserted-by":"crossref","first-page":"215","DOI":"10.1016\/0009-2614(95)01010-7","volume":"245","author":"Roos B. O.","year":"1995","journal-title":"Chem. Phys. Lett."},{"key":"ref66\/cit66","doi-asserted-by":"crossref","first-page":"669","DOI":"10.1002\/jcc.10189","volume":"24","author":"Cossi M.","year":"2003","journal-title":"J. Comput. Chem."},{"key":"ref67\/cit67","doi-asserted-by":"crossref","first-page":"230","DOI":"10.1016\/S0009-2614(02)00498-0","volume":"357","author":"Malmqvist P. A.","year":"2002","journal-title":"Chem. Phys. Lett."},{"key":"ref68\/cit68","doi-asserted-by":"crossref","first-page":"4959","DOI":"10.1039\/b924956g","volume":"12","author":"Barbatti M.","year":"2010","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref69\/cit69","doi-asserted-by":"crossref","first-page":"98","DOI":"10.1103\/PhysRev.159.98","volume":"159","author":"Verlet L.","year":"1967","journal-title":"Phys. Rev."},{"key":"ref70\/cit70","doi-asserted-by":"crossref","first-page":"1253","DOI":"10.1021\/ct1007394","volume":"7","author":"Richter M.","year":"2011","journal-title":"J. Chem. Theory Comput."},{"key":"ref71\/cit71a","doi-asserted-by":"crossref","first-page":"3090","DOI":"10.1021\/jz301312h","volume":"3","author":"Richter M.","year":"2012","journal-title":"J. Phys. Chem. Lett."},{"key":"ref71\/cit71b","doi-asserted-by":"crossref","first-page":"2920","DOI":"10.1002\/cphc.201300370","volume":"14","author":"Mai S.","year":"2013","journal-title":"ChemPhysChem"},{"key":"ref71\/cit71c","unstructured":"cMai, S.; Marquetand, P.; Gonz\u00e1lez, L.J. Chem. Phys. 2014, accepted"},{"key":"ref72\/cit72","doi-asserted-by":"crossref","first-page":"023001","DOI":"10.1103\/PhysRevLett.98.023001","volume":"98","author":"Tapavicza E.","year":"2007","journal-title":"Phys. Rev. Lett."},{"key":"ref73\/cit73","doi-asserted-by":"crossref","first-page":"196101","DOI":"10.1063\/1.3265858","volume":"131","author":"Tavernelli I.","year":"2009","journal-title":"J. Chem. Phys."},{"key":"ref74\/cit74","doi-asserted-by":"crossref","first-page":"194104","DOI":"10.1063\/1.3503765","volume":"133","author":"Tavernelli I.","year":"2010","journal-title":"J. Chem. Phys."},{"key":"ref75\/cit75a","unstructured":"aCasida, M. E.; Natarajan, B.; Deutsch, T.InFundamentals of Time-Dependent Density Functional Theory;Marques, M. A. L.; Maitra, N. T.; Nogueira, F. M. S.; Gross, E. K. U.; Rubio, A., Eds.; Lecture Notes in Physics 837;Springer:Berlin, 2012; pp279\u2013299."},{"key":"ref75\/cit75b","doi-asserted-by":"crossref","first-page":"3917","DOI":"10.1021\/ct4003465","volume":"9","author":"Huix-Rotllant M.","year":"2013","journal-title":"J. Chem. Theory Comput."},{"key":"ref75\/cit75c","doi-asserted-by":"crossref","first-page":"164111","DOI":"10.1063\/1.2786997","volume":"127","author":"Cordova F.","year":"2007","journal-title":"J. Chem. Phys."},{"key":"ref76\/cit76a","doi-asserted-by":"crossref","first-page":"124108","DOI":"10.1063\/1.2978380","volume":"129","author":"Tapavicza E.","year":"2008","journal-title":"J. Chem. Phys."},{"key":"ref76\/cit76b","doi-asserted-by":"crossref","first-page":"20986","DOI":"10.1039\/c1cp21292c","volume":"13","author":"Tapavicza E.","year":"2011","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref76\/cit76c","doi-asserted-by":"crossref","first-page":"18336","DOI":"10.1039\/c3cp51514a","volume":"15","author":"Tapavicza E.","year":"2013","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref76\/cit76d","doi-asserted-by":"crossref","first-page":"1314","DOI":"10.1002\/cphc.201200941","volume":"14","author":"Curchod B. F. E.","year":"2013","journal-title":"ChemPhysChem"},{"key":"ref77\/cit77","doi-asserted-by":"crossref","first-page":"199","DOI":"10.1021\/cr60240a004","volume":"66","author":"Lower S. K.","year":"1966","journal-title":"Chem. Rev."},{"key":"ref78\/cit78","doi-asserted-by":"crossref","first-page":"1808","DOI":"10.1063\/1.461028","volume":"95","author":"Manaa M. R.","year":"1991","journal-title":"J. Chem. Phys."},{"key":"ref79\/cit79","doi-asserted-by":"crossref","first-page":"1820","DOI":"10.1021\/ja044371h","volume":"127","author":"Merch\u00e1n M.","year":"2005","journal-title":"J. Am. Chem. Soc."},{"key":"ref80\/cit80","doi-asserted-by":"crossref","first-page":"667","DOI":"10.1002\/asia.201100864","volume":"7","author":"Escudero D.","year":"2012","journal-title":"Chem. Asian J."},{"key":"ref81\/cit81","doi-asserted-by":"crossref","first-page":"4657","DOI":"10.1063\/1.467455","volume":"101","author":"Hammes-Schiffer S.","year":"1994","journal-title":"J. Chem. Phys."},{"key":"ref82\/cit82","doi-asserted-by":"crossref","first-page":"147","DOI":"10.1016\/j.chemphys.2008.10.013","volume":"356","author":"Pittner J.","year":"2009","journal-title":"Chem. Phys."},{"key":"ref83\/cit83","doi-asserted-by":"crossref","first-page":"26","DOI":"10.1002\/wcms.1158","volume":"4","author":"Barbatti M.","year":"2014","journal-title":"WIREs Comput. Mol. Sci."},{"key":"ref84\/cit84","doi-asserted-by":"crossref","first-page":"5002","DOI":"10.1021\/ja00822a057","volume":"96","author":"Enemark J. H.","year":"1974","journal-title":"J. Am. Chem. Soc."},{"key":"ref85\/cit85a","doi-asserted-by":"crossref","first-page":"5495","DOI":"10.1002\/chem.200701563","volume":"14","author":"Tong G. S. M.","year":"2008","journal-title":"Chem.\u2014Eur. J."},{"key":"ref85\/cit85b","doi-asserted-by":"crossref","first-page":"5789","DOI":"10.1021\/ja049346q","volume":"126","author":"Carre\u00f3n-Macedo J.-L.","year":"2004","journal-title":"J. Am. Chem. Soc."},{"key":"ref85\/cit85c","doi-asserted-by":"crossref","first-page":"1429","DOI":"10.1002\/jcc.20454","volume":"27","author":"Kuta J.","year":"2006","journal-title":"J. Comput. Chem."},{"key":"ref85\/cit85d","doi-asserted-by":"crossref","first-page":"6898","DOI":"10.1021\/jp810223h","volume":"113","author":"Lodowski P.","year":"2009","journal-title":"J. Phys. Chem. B"},{"key":"ref85\/cit85e","doi-asserted-by":"crossref","first-page":"2419","DOI":"10.1021\/jp0685840","volume":"111","author":"Jaworska M.","year":"2007","journal-title":"J. Phys. Chem. B"},{"key":"ref85\/cit85f","doi-asserted-by":"crossref","first-page":"12936","DOI":"10.1021\/jp803174m","volume":"112","author":"DeBeer George S.","year":"2008","journal-title":"J. Phys. Chem. A"},{"key":"ref85\/cit85g","doi-asserted-by":"crossref","first-page":"11102","DOI":"10.1021\/ja052435y","volume":"127","author":"Goossen L. J.","year":"2005","journal-title":"J. Am. Chem. Soc."},{"key":"ref86\/cit86","doi-asserted-by":"crossref","first-page":"106","DOI":"10.1016\/j.theochem.2009.04.021","volume":"914","author":"Ziegler T.","year":"2009","journal-title":"THEOCHEM"},{"key":"ref87\/cit87","doi-asserted-by":"crossref","first-page":"7062","DOI":"10.1063\/1.1313558","volume":"113","author":"Casida M. E.","year":"2000","journal-title":"J. Chem. Phys."},{"key":"ref88\/cit88","doi-asserted-by":"crossref","first-page":"338","DOI":"10.1016\/j.cplett.2008.07.018","volume":"461","author":"Giesbertz K.","year":"2008","journal-title":"Chem. Phys. Lett."}],"container-title":["Inorganic Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ic500283y","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,22]],"date-time":"2023-04-22T11:28:20Z","timestamp":1682162900000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ic500283y"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2014,4,21]]},"references-count":133,"journal-issue":{"issue":"13","published-print":{"date-parts":[[2014,7,7]]}},"alternative-id":["10.1021\/ic500283y"],"URL":"https:\/\/doi.org\/10.1021\/ic500283y","relation":{},"ISSN":["0020-1669","1520-510X"],"issn-type":[{"value":"0020-1669","type":"print"},{"value":"1520-510X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2014,4,21]]}}}