{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,25]],"date-time":"2026-03-25T21:53:32Z","timestamp":1774475612069,"version":"3.50.1"},"reference-count":47,"publisher":"American Chemical Society (ACS)","issue":"18","funder":[{"DOI":"10.13039\/501100005856","name":"Faculdade de Ci?ncias e Tecnologia, Universidade Nova de Lisboa","doi-asserted-by":"publisher","award":["SFRH\/BSAB\/135473\/2017"],"award-info":[{"award-number":["SFRH\/BSAB\/135473\/2017"]}],"id":[{"id":"10.13039\/501100005856","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100008530","name":"European Regional Development Fund","doi-asserted-by":"publisher","award":["LISBOA-01-0145-FEDER-028455"],"award-info":[{"award-number":["LISBOA-01-0145-FEDER-028455"]}],"id":[{"id":"10.13039\/501100008530","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"Funda??o para a Ci?ncia e a Tecnologia","doi-asserted-by":"publisher","award":["IF\/00069\/2014\/CP1216\/CT0006"],"award-info":[{"award-number":["IF\/00069\/2014\/CP1216\/CT0006"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Funda??o para a Ci?ncia e a Tecnologia Portugal","award":["UID\/MULTI\/00612\/2013"],"award-info":[{"award-number":["UID\/MULTI\/00612\/2013"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Inorg. Chem."],"published-print":{"date-parts":[[2018,9,17]]},"DOI":"10.1021\/acs.inorgchem.8b01847","type":"journal-article","created":{"date-parts":[[2018,9,6]],"date-time":"2018-09-06T18:26:15Z","timestamp":1536258375000},"page":"11704-11716","source":"Crossref","is-referenced-by-count":4,"title":["Accurate Description of Low-Lying Excited States in a Series of Photoreactive Clusters [Os<sub>3<\/sub>(CO)<sub>10<\/sub>(\u03b1-diimine)] by DFT Calculations"],"prefix":"10.1021","volume":"57","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-7013-5360","authenticated-orcid":true,"given":"Franti\u0161ek","family":"Hartl","sequence":"first","affiliation":[{"name":"Department of Chemistry, University of Reading, Whiteknights, Reading, RG6 6AD, United Kingdom"}]},{"given":"Maarten J.","family":"Bakker","sequence":"additional","affiliation":[{"name":"Institute of Molecular Chemistry, University of Amsterdam, Nieuwe Achtergracht 166, 1018 WV Amsterdam, The Netherlands"}]},{"given":"Vanessa F.","family":"Santos","sequence":"additional","affiliation":[{"name":"Centro de Qu\u00edmica e Bioqu\u00edmica and BioISI - Biosystems & Integrative Sciences Institute, Departamento de Qu\u00edmica e Bioqu\u00edmica, Faculdade de Ci\u00eancias, Universidade de Lisboa, 1749-016 Lisboa, Portugal"},{"name":"Instituto de Qu\u00edmica, Universidade Federal do Rio de Janeiro, Rio de Janeiro, Rio de Janeiro 21941-909, Brazil"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0492-6666","authenticated-orcid":true,"given":"Paulo J.","family":"Costa","sequence":"additional","affiliation":[{"name":"Centro de Qu\u00edmica e Bioqu\u00edmica and BioISI - Biosystems & Integrative Sciences Institute, Departamento de Qu\u00edmica e Bioqu\u00edmica, Faculdade de Ci\u00eancias, Universidade de Lisboa, 1749-016 Lisboa, Portugal"}]},{"given":"Maria Jos\u00e9","family":"Calhorda","sequence":"additional","affiliation":[{"name":"Centro de Qu\u00edmica e Bioqu\u00edmica and BioISI - Biosystems & Integrative Sciences Institute, Departamento de Qu\u00edmica e Bioqu\u00edmica, Faculdade de Ci\u00eancias, Universidade de Lisboa, 1749-016 Lisboa, Portugal"}]}],"member":"316","published-online":{"date-parts":[[2018,9,6]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1021\/ic00129a016"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1021\/ic9707319"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1016\/S0022-328X(98)00955-3"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/om990366o"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/om990366o"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/om000395v"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1039\/B303437B"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1021\/ic049191n"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1002\/ejic.200401040"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1016\/S0010-8545(02)00088-7"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1016\/0010-8545(91)84039-8"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1016\/0010-8545(94)80034-0"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1016\/S0020-1693(96)05203-6"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1016\/S0010-8545(98)90017-0"},{"key":"ref15\/cit15","volume-title":"Density Functional Theory of Atoms and Molecules","author":"Parr R. G.","year":"1989"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(96)00440-X"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1002\/1099-0682(20011)2001:1<223::AID-EJIC223>3.0.CO;2-U"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/om00100a005"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1039\/a702099f"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1107\/S2052520616003954"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/ic00167a031"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1016\/0010-8545(90)80040-Z"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1080\/02603599208048467"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1016\/S0010-8545(98)00099-X"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/ic00093a004"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/ic9509802"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/j100331a018"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1016\/S0020-1693(97)00014-5"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/ic50212a035"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/om9608667"},{"key":"ref33\/cit2009","unstructured":"Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, O.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, revision E.01; Gaussian, Inc.: Wallingford, CT, 2009."},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/ct8000409"},{"key":"ref35\/cit35a","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(199610)17:13<1571::AID-JCC9>3.0.CO;2-P"},{"key":"ref35\/cit35b","doi-asserted-by":"publisher","DOI":"10.1021\/ci600510j"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1021\/jp810292n"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1063\/1.478522"},{"key":"ref38\/cit38a","doi-asserted-by":"publisher","DOI":"10.1063\/1.464913"},{"key":"ref38\/cit38b","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.37.785"},{"key":"ref39\/cit39a","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.46.6671"},{"key":"ref39\/cit39b","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.48.4978.2"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2004.06.011"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-007-0310-x"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20823"},{"key":"ref43\/cit43","unstructured":"Chemcraft - graphical software for visualization\nof quantum chemistry computations. http:\/\/www.chemcraftprog.com\/index.html."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"766","DOI":"10.2533\/chimia.2000.766","volume":"54","author":"Portmann S.","year":"2000","journal-title":"Chimia"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1039\/P29810000341"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1351\/pac200476122105"}],"container-title":["Inorganic Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.inorgchem.8b01847","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,17]],"date-time":"2023-04-17T22:08:05Z","timestamp":1681769285000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.inorgchem.8b01847"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2018,9,6]]},"references-count":47,"journal-issue":{"issue":"18","published-print":{"date-parts":[[2018,9,17]]}},"alternative-id":["10.1021\/acs.inorgchem.8b01847"],"URL":"https:\/\/doi.org\/10.1021\/acs.inorgchem.8b01847","relation":{},"ISSN":["0020-1669","1520-510X"],"issn-type":[{"value":"0020-1669","type":"print"},{"value":"1520-510X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2018,9,6]]}}}