{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,26]],"date-time":"2026-06-26T22:09:42Z","timestamp":1782511782991,"version":"3.54.5"},"reference-count":84,"publisher":"American Chemical Society (ACS)","issue":"5","license":[{"start":{"date-parts":[[2019,4,18]],"date-time":"2019-04-18T00:00:00Z","timestamp":1555545600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2019,4,18]],"date-time":"2019-04-18T00:00:00Z","timestamp":1555545600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2019,4,18]],"date-time":"2019-04-18T00:00:00Z","timestamp":1555545600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100004281","name":"Narodowe Centrum Nauki","doi-asserted-by":"publisher","award":["2015\/19\/B\/ST4\/01812"],"award-info":[{"award-number":["2015\/19\/B\/ST4\/01812"]}],"id":[{"id":"10.13039\/501100004281","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2019,5,28]]},"DOI":"10.1021\/acs.jcim.8b00984","type":"journal-article","created":{"date-parts":[[2019,4,18]],"date-time":"2019-04-18T15:40:59Z","timestamp":1555602059000},"page":"2123-2140","source":"Crossref","is-referenced-by-count":12,"title":["Dimerization Behavior of Methyl Chlorophyllide<i>a<\/i>as the Model of Chlorophyll<i>a<\/i>in the Presence of Water Molecules\u2014Theoretical Study"],"prefix":"10.1021","volume":"59","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-4590-5845","authenticated-orcid":true,"given":"Micha\u0142","family":"Chojecki","sequence":"first","affiliation":[{"name":"Faculty of Chemistry, University of Warsaw, ul. Pasteura 1, 02-093 Warsaw, Poland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9323-1710","authenticated-orcid":true,"given":"Dorota","family":"Rutkowska-Zbik","sequence":"additional","affiliation":[{"name":"Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, ul. Niezapominajek 8, 30-239 Cracow, Poland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7169-3412","authenticated-orcid":true,"given":"Tatiana","family":"Korona","sequence":"additional","affiliation":[{"name":"Faculty of Chemistry, University of Warsaw, ul. Pasteura 1, 02-093 Warsaw, Poland"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2019,4,18]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1021\/j100054a035"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1021\/jo060225d"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1039\/C2CS35223K"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/ar400017u"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1039\/C5CC03577E"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/cr5007057"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1016\/S0006-3495(95)80192-X"},{"key":"ref8\/cit8","doi-asserted-by":"crossref","unstructured":"Blankenship, R. E.; Olson, J. M.; Miller, M. InAnoxygenic Photosynthetic Bacteria; Blankenship, R. E., Madigan, M. T., Bauer, C. E., Eds. Springer Netherlands: Dordrecht, 1995; pp 399\u2013435.","DOI":"10.1007\/0-306-47954-0"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.5b00700"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/bi8007998"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-009-0680-3"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2007.08.101"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2836(77)90151-6"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1007\/BF02184163"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1016\/j.apsusc.2017.06.026"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.94.8.3504"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1039\/C4CP01311E"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1039\/c1cp21390c"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1016\/j.comptc.2012.07.001"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1063\/1.1487831"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/ct1004627"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2011.10.016"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.7b02021"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1007\/BF00609069"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1006\/jcis.1998.5827"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1016\/j.saa.2012.10.034"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/jp963445b"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1039\/C6CP05030A"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(99)01428-1"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21334"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1063\/1.3382344"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(95)00621-A"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1063\/1.463096"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1039\/b508541a"},{"key":"ref35\/cit35","unstructured":"TURBOMOLE, version 7.0.1, 2015. http:\/\/www.turbomole.com."},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1007\/s002140050244"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/cr00031a008"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.86"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(02)00533-X"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(02)00538-9"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.77.3865"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1063\/1.478522"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1063\/1.1327260"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1063\/1.1824898"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1080\/00268979609482451"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/ct900108f"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1063\/1.3300064"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1021\/ct300281p"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1021\/ar500275m"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00869"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1021\/ct500724p"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1063\/1.4889855"},{"key":"ref53\/cit53","doi-asserted-by":"crossref","DOI":"10.1093\/oso\/9780198551683.001.0001","volume-title":"Atoms in Molecules\u2014A Quantum Theory","author":"Bader R. F. W.","year":"1990"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2004.06.011"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1063\/1.4752433"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1016\/j.jphotochem.2017.10.003"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1021\/cr9904009"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1063\/1.456153"},{"key":"ref59\/cit59","doi-asserted-by":"crossref","DOI":"10.1007\/978-3-319-27282-5","volume-title":"Handbook of Computational Chemistry","author":"Leszczynski J.","year":"2017"},{"key":"ref60\/cit60","doi-asserted-by":"crossref","unstructured":"Furche, F.; Rappoport, D.Density Functional Methods for Excited States: Equilibrium Structure and Electronic Spectra, 2005; pp 93\u2013128.","DOI":"10.1016\/S1380-7323(05)80020-2"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1021\/ct300307c"},{"key":"ref62\/cit62","unstructured":"Werner, H.J.; Knowles, P. J.; Knizia, G.; Manby, F. R.; Sch\u00fctz, M.; Celani, P.; Gy\u00f6rffy, W.; Kats, D.; Korona, T.; Lindh, R.; Mitrushenkov, A.; Rauhut, G.; Shamasundar, K. R.; Adler, T. B.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Goll, E.; Hampel, C.; Hesselmann, A.; Hetzer, G.; Hrenar, T.; Jansen, G.; K\u00f6ppl, C.; Liu, Y.; Lloyd, A. W.; Mata, R. A.; May, A. J.; McNicholas, S. J.; Meyer, W.; Mura, M. E.; Nicklass, A.; O\u2019Neill, D. P.; Palmieri, P.; Peng, D.; Pfl\u00fcger, K.; Pitzer, R.; Reiher, M.; Shiozaki, T.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T.; Wang, M.MOLPRO, version 2015.1, A package of ab initio programs, 2015; http:\/\/www.molpro.net."},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b00174"},{"key":"ref64\/cit64","unstructured":"Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Petersson, G. A.; Nakatsuji, H.; Li, X.; Caricato, M.; Marenich, A. V.; Bloino, J.; Janesko, B. G.; Gomperts, R.; Mennucci, B.; Hratchian, H. P.; Ortiz, J. V.; Izmaylov, A. F.; Sonnenberg, J. L.; Williams-Young, D.; Ding, F.; Lipparini, F.; Egidi, F.; Goings, J.; Peng, B.; Petrone, A.; Henderson, T.; Ranasinghe, D.; Zakrzewski, V. G.; Gao, J.; Rega, N.; Zheng, G.; Liang, W.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Throssell, K.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M. J.; Heyd, J. J.; Brothers, E. N.; Kudin, K. N.; Staroverov, V. N.; Keith, T. A.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A. P.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Millam, J. M.; Klene, M.; Adamo, C.; Cammi, R.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Farkas, O.; Foresman, J. B.; Fox, D. J.Gaussian 16, revision B.01; Gaussian, Inc. Wallingford, CT, 2016."},{"key":"ref65\/cit65","unstructured":"Plasser, F.THEODORE: A Package for Theoretical Density, Orbital Relaxation, and Exciton Analysis, 2016; http:\/\/theodore-qc.sourceforge.net\/."},{"key":"ref66\/cit66","doi-asserted-by":"crossref","unstructured":"Keith, T. A.AIMAll, version 16.01.09, 2016.","DOI":"10.5628\/rpcd.16.01.09"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-007-0310-x"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0802719105"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201601979"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1023\/A:1020816128794"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1021\/ct100337m"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1063\/1.4942189"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1039\/C9CP00616H"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2852(61)90236-3"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1016\/j.tetlet.2018.07.004"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1016\/S0005-2728(05)80073-8"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1021\/jp026385k"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbabio.2008.09.005"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.1080\/00958972.2018.1484915"},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1007\/s11099-005-0066-2"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23016"},{"key":"ref82\/cit82","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2015.03.001"},{"key":"ref83\/cit83","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.5b00809"},{"key":"ref84\/cit84","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b00777"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.8b00984","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,7,17]],"date-time":"2024-07-17T02:17:23Z","timestamp":1721182643000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.8b00984"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2019,4,18]]},"references-count":84,"journal-issue":{"issue":"5","published-print":{"date-parts":[[2019,5,28]]}},"alternative-id":["10.1021\/acs.jcim.8b00984"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.8b00984","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2019,4,18]]}}}