{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,20]],"date-time":"2026-05-20T14:18:22Z","timestamp":1779286702654,"version":"3.51.4"},"reference-count":87,"publisher":"American Chemical Society (ACS)","issue":"9","funder":[{"DOI":"10.13039\/100000165","name":"Division of Chemistry","doi-asserted-by":"publisher","award":["CHE 1352608"],"award-info":[{"award-number":["CHE 1352608"]}],"id":[{"id":"10.13039\/100000165","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002848","name":"Comisi?n Nacional de Investigaci?n Cient?fica y Tecnol?gica","doi-asserted-by":"publisher","award":["21140918"],"award-info":[{"award-number":["21140918"]}],"id":[{"id":"10.13039\/501100002848","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003130","name":"Fonds Wetenschappelijk Onderzoek","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100003130","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100007229","name":"Bijzonder Onderzoeksfonds","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100007229","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002850","name":"Fondo Nacional de Desarrollo Cient?fico y Tecnol?gico","doi-asserted-by":"publisher","award":["1160197"],"award-info":[{"award-number":["1160197"]}],"id":[{"id":"10.13039\/501100002850","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000057","name":"National Institute of General Medical Sciences","doi-asserted-by":"publisher","award":["1R01GM108889-01"],"award-info":[{"award-number":["1R01GM108889-01"]}],"id":[{"id":"10.13039\/100000057","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2018,9,24]]},"DOI":"10.1021\/acs.jcim.8b00180","type":"journal-article","created":{"date-parts":[[2018,8,20]],"date-time":"2018-08-20T16:37:10Z","timestamp":1534783030000},"page":"1779-1797","source":"Crossref","is-referenced-by-count":51,"title":["Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld Charges"],"prefix":"10.1021","volume":"58","author":[{"given":"Maximiliano","family":"Riquelme","sequence":"first","affiliation":[{"name":"Departamento de F\u00edsico-Qu\u00edmica, Facultad de Ciencias Qu\u00edmicas, Universidad de Concepci\u00f3n, 4070386 Concepci\u00f3n, Chile"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Alejandro","family":"Lara","sequence":"additional","affiliation":[{"name":"Departamento de F\u00edsico-Qu\u00edmica, Facultad de Ciencias Qu\u00edmicas, Universidad de Concepci\u00f3n, 4070386 Concepci\u00f3n, Chile"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1083-5533","authenticated-orcid":true,"given":"David L.","family":"Mobley","sequence":"additional","affiliation":[{"name":"Departments of Pharmaceutical Sciences and Chemistry, 147 Bison Modular, University of California, Irvine, Irvine, California 92617, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9288-5608","authenticated-orcid":true,"given":"Toon","family":"Verstraelen","sequence":"additional","affiliation":[{"name":"Center for Molecular Modeling (CMM), Ghent University, Technologiepark 903, B-9052 Ghent, Belgium"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Adelio R.","family":"Matamala","sequence":"additional","affiliation":[{"name":"Departamento de F\u00edsico-Qu\u00edmica, Facultad de Ciencias Qu\u00edmicas, Universidad de Concepci\u00f3n, 4070386 Concepci\u00f3n, Chile"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1785-4558","authenticated-orcid":true,"given":"Esteban","family":"V\u00f6hringer-Martinez","sequence":"additional","affiliation":[{"name":"Departamento de F\u00edsico-Qu\u00edmica, Facultad de Ciencias Qu\u00edmicas, Universidad de Concepci\u00f3n, 4070386 Concepci\u00f3n, Chile"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2018,8,20]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1877132"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1021\/jp0641029"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1021\/cr00023a004"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/ct800409d"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-011-9528-8"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-014-9747-x"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/jp902638y"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.91.140601"},{"key":"ref9\/cit9","volume-title":"Solvation Thermodynamics","author":"Ben-Naim A. Y.","year":"2013"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23055"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1063\/1.4722347"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/ct800445x"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-014-9718-2"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20035"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.10128"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(20000130)21:2<132::AID-JCC5>3.0.CO;2-P"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jced.7b00104"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/ja9621760"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20090"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/jp973084f"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1002\/1096-987X(200009)21:12<1049::AID-JCC3>3.0.CO;2-F"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/j100142a004"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/jp910674d"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23611"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00969"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1063\/1.2715563"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00456"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/ct900312z"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/ct800394q"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/ct200512e"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.7b08966"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/ct100125x"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00361"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/jp806724u"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-010-9350-8"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-012-9568-8"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-016-9954-8"},{"key":"ref38\/cit38","author":"Mobley D.","year":"2018","journal-title":"bioRxiv"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.81"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.10143"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.38.3098"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.37.785"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(89)87234-3"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1063\/1.464913"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1039\/b508541a"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1039\/b515623h"},{"key":"ref47\/cit47","unstructured":"Verstraelen, T.; Tecmer, P.; Heidar-Zadeh, F.; Boguslawski, K.; Chan, M.; Zhao, Y.; Kim, T. D.; Vandenbrande, S.; Yang, D.; Gonz\u00e1lez-Espinoza, C.\nE.; Fias, S.; Limacher, P. A.; Berrocal, D.; Malek, A.; Ayers, P. W. HORTON 2.0.0, 2015; http:\/\/theochem.github.com\/horton\/ (accessed: January 25, 2018)."},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1007\/BF00549096"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1007\/BF01113058"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1063\/1.1327268"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2012.07.028"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2011.10.003"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1039\/b812691g"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1021\/ct4000923"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2005.10.103"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1021\/ct1003862"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1021\/ct5005142"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00267"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1021\/ct800239q"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1016\/j.softx.2015.06.001"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1021\/j100308a038"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1063\/1.445869"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1080\/08927028808080941"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1063\/1.328693"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1063\/1.470117"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1021\/jp0735987"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(94)00397-1"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-015-9840-9"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1063\/1.2978177"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1016\/j.chemphys.2014.06.009"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1021\/jp311851r"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1021\/ct900693q"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1063\/1.455080"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1021\/ct300085z"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1021\/ct500643c"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00567"},{"key":"ref78\/cit78","unstructured":"Haider, N. Checkmol v0.5a. 2016; http:\/\/merian.pch.univie.ac.at (accessed: January 25, 2018)."},{"key":"ref79\/cit79","unstructured":"Maclaurin, D.; Duvenaud, D.; Johnson, M.\n                      AutoGrad\n                      , 1.2.1., 2017."},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1007\/BF01582063"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2012.07.032"},{"key":"ref82\/cit82","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2836(88)90540-2"},{"key":"ref83\/cit83","doi-asserted-by":"publisher","DOI":"10.1021\/jp505638w"},{"key":"ref84\/cit84","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-015-9864-1"},{"key":"ref85\/cit85","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpj.2012.12.008"},{"key":"ref86\/cit86","doi-asserted-by":"publisher","DOI":"10.1021\/ja00124a002"},{"key":"ref87\/cit87","doi-asserted-by":"publisher","DOI":"10.1021\/ja00214a001"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.8b00180","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,16]],"date-time":"2023-04-16T12:08:40Z","timestamp":1681646920000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.8b00180"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2018,8,20]]},"references-count":87,"journal-issue":{"issue":"9","published-print":{"date-parts":[[2018,9,24]]}},"alternative-id":["10.1021\/acs.jcim.8b00180"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.8b00180","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv.6015611.v1","asserted-by":"object"}]},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2018,8,20]]}}}