{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T14:31:52Z","timestamp":1787063512194,"version":"build-2736575974"},"reference-count":86,"publisher":"American Chemical Society (ACS)","issue":"46","license":[{"start":{"date-parts":[[2020,11,9]],"date-time":"2020-11-09T00:00:00Z","timestamp":1604880000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2020,11,9]],"date-time":"2020-11-09T00:00:00Z","timestamp":1604880000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2020,11,9]],"date-time":"2020-11-09T00:00:00Z","timestamp":1604880000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100003329","name":"Ministerio de Econom?a y Competitividad","doi-asserted-by":"publisher","award":["CTQ2015-69136-R"],"award-info":[{"award-number":["CTQ2015-69136-R"]}],"id":[{"id":"10.13039\/501100003329","id-type":"DOI","asserted-by":"publisher"}]},{"name":"CERCA Programme and DEC\/Generalitat de Catalunya","award":["Grant No. 2014SGR827 and Grant No. 2017SGR1139"],"award-info":[{"award-number":["Grant No. 2014SGR827 and Grant No. 2017SGR1139"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Phys. Chem. B"],"published-print":{"date-parts":[[2020,11,19]]},"DOI":"10.1021\/acs.jpcb.0c08507","type":"journal-article","created":{"date-parts":[[2020,11,9]],"date-time":"2020-11-09T14:55:31Z","timestamp":1604933731000},"page":"10486-10499","source":"Crossref","is-referenced-by-count":6,"title":["Separating Enthalpic, Configurational, and Solvation Entropic Components in Host\u2013Guest Binding: Application to Cucurbit[7]uril Complexes through a Full\n                    <i>In Silico<\/i>\n                    Approach via Water Nanodroplets"],"prefix":"10.1021","volume":"124","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-2619-7932","authenticated-orcid":true,"given":"Mauro","family":"Fianchini","sequence":"first","affiliation":[{"name":"Institute of Chemical Research of Catalonia (ICIQ), The Barcelona Institute of Science and Technology, Avgda Pa\u00efsos Catalans, 16, 43007 Tarragona, Catalonia, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lluis","family":"Llorens","sequence":"additional","affiliation":[{"name":"Institute of Chemical Research of Catalonia (ICIQ), The Barcelona Institute of Science and Technology, Avgda Pa\u00efsos Catalans, 16, 43007 Tarragona, Catalonia, Spain"},{"name":"Departament de Qu\u00edmica Inorg\u00e0nica i Org\u00e0nica, Universitat de Barcelona (UB), 08028 Barcelona, Catalonia, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0195-8846","authenticated-orcid":true,"given":"Miquel A.","family":"Peric\u00e0s","sequence":"additional","affiliation":[{"name":"Institute of Chemical Research of Catalonia (ICIQ), The Barcelona Institute of Science and Technology, Avgda Pa\u00efsos Catalans, 16, 43007 Tarragona, Catalonia, Spain"},{"name":"Departament de Qu\u00edmica Inorg\u00e0nica i Org\u00e0nica, Universitat de Barcelona (UB), 08028 Barcelona, Catalonia, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2020,11,9]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","DOI":"10.1002\/3527607439","volume-title":"Supramolecular Chemistry","author":"Lehn J.-M.","year":"1995"},{"key":"ref2\/cit2","volume-title":"Comprehensive Supramolecular Chemistry","author":"Atwood J. L.","year":"1996","edition":"1"},{"key":"ref3\/cit3","doi-asserted-by":"crossref","DOI":"10.1002\/9783527632817","volume-title":"From Non-Covalent Assemplies to Molecular Machines","author":"Sauvage J.-P.","year":"2010"},{"key":"ref4\/cit4","doi-asserted-by":"crossref","DOI":"10.1002\/9783527634408","volume-title":"Molecular Switches","author":"Feringa B. L.","year":"2011"},{"key":"ref5\/cit5","volume-title":"The Nature of the Mechanical Bond: From Molecules to Machines","author":"Bruns C. J.","year":"2017"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/cr970328j"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201408487"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1039\/c2cs35162e"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200200565"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/cr500344e"},{"key":"ref11\/cit11","volume-title":"The Weak Hydrogen Bond in Structural Chemistry and Biology","author":"Gautam Desiraju T. S.","year":"2001"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/cr020080k"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/cr970095w"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/cr500081p"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1002\/jlac.19053390102"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/ja00414a070"},{"key":"ref17\/cit17","volume-title":"Cucurbiturils Chemistry, Supramolecular Chemistry and Applications","author":"Kimoon K.","year":"2018"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/ja993376p"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/jo015897c"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1002\/ijch.201100042"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1039\/C1RA00768H"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2012.12.014"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1039\/c3cs60261c"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/ar500075g"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/ar5000133"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1039\/C4CC05192K"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1039\/c3cs60471c"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/ar500105t"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1039\/C4CS00273C"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1039\/C5CS00631G"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1002\/ijch.201100044"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/ja055013x"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/ja052912c"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/ja109904u"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201309635"},{"key":"ref36\/cit36","first-page":"219","volume":"36","author":"Swamy M. J.","year":"1995","journal-title":"Biochem. Mol. Biol. Int."},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/ja994180s"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/ja303309e"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-biophys-083012-130318"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0706407105"},{"key":"ref41\/cit41","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.\n                      Gaussian 09\n                      , revision D.01; Gaussian, Inc.: Wallingford, CT, 2016."},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1039\/b508541a"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1021\/jp810292n"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21759"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.37.785"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1063\/1.3382344"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1021\/ct400036b"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201601833"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.5281\/zenodo.1435820"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201200497"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1063\/1.4804399"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1021\/jp910674d"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1021\/jp027815+"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1021\/ct200304d"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1021\/jp0484332"},{"key":"ref56\/cit56","doi-asserted-by":"crossref","DOI":"10.1093\/oso\/9780198551683.001.0001","volume-title":"Atoms in Molecule: A Quantum Theory","author":"Bader R. F. W.","year":"1990"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1007\/s12039-016-1172-3"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.22885"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1021\/ja100936w"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(98)00036-0"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20084"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1016\/0263-7855(96)00018-5"},{"key":"ref63\/cit63","volume-title":"Persistence of Vision(TM)","year":"2004"},{"key":"ref64\/cit64","volume-title":"An Efficient Library for Parallel Ray Tracing and Animation","author":"Stone J.","year":"1998"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-012-9554-1"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1039\/C5SC04475H"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1021\/ja0319846"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1021\/ct900622h"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.7b09175"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1021\/ct5004109"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1002\/ijch.201900178"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.7b00056"},{"key":"ref73\/cit73","unstructured":"Berthet, J. C.; Thuery, P.; Ephritikhine, M. Cucurbit(7)uril Oxonium Perrhenate Hexahydrate, CCDC 729252.\n                      CSD Communication\n                      2009."},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1246\/cl.2010.1016"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1039\/C5OB00784D"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1086"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1039\/C5CP00288E"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b00169"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.1021\/ja209266x"},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.9b03691"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1021\/jp907550k"},{"key":"ref82\/cit82","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201308609"},{"key":"ref83\/cit83","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.26068"},{"key":"ref84\/cit84","doi-asserted-by":"publisher","DOI":"10.1021\/cr5004419"},{"key":"ref85\/cit85","doi-asserted-by":"publisher","DOI":"10.1016\/0301-4622(94)00051-4"},{"key":"ref86\/cit86","doi-asserted-by":"publisher","DOI":"10.1021\/ja808175m"}],"container-title":["The Journal of Physical Chemistry B"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpcb.0c08507","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,8,17]],"date-time":"2024-08-17T00:54:51Z","timestamp":1723856091000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jpcb.0c08507"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,11,9]]},"references-count":86,"journal-issue":{"issue":"46","published-print":{"date-parts":[[2020,11,19]]}},"alternative-id":["10.1021\/acs.jpcb.0c08507"],"URL":"https:\/\/doi.org\/10.1021\/acs.jpcb.0c08507","relation":{},"ISSN":["1520-6106","1520-5207"],"issn-type":[{"value":"1520-6106","type":"print"},{"value":"1520-5207","type":"electronic"}],"subject":[],"published":{"date-parts":[[2020,11,9]]}}}