{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,13]],"date-time":"2025-10-13T19:50:20Z","timestamp":1760385020547},"reference-count":47,"publisher":"Springer Science and Business Media LLC","issue":"4","license":[{"start":{"date-parts":[[2010,3,19]],"date-time":"2010-03-19T00:00:00Z","timestamp":1268956800000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Aided Mol Des"],"published-print":{"date-parts":[[2010,4]]},"DOI":"10.1007\/s10822-010-9331-y","type":"journal-article","created":{"date-parts":[[2010,3,18]],"date-time":"2010-03-18T02:27:30Z","timestamp":1268879250000},"page":"281-291","source":"Crossref","is-referenced-by-count":25,"title":["Performance of the IEF-MST solvation continuum model in the SAMPL2 blind test prediction of hydration and tautomerization free energies"],"prefix":"10.1007","volume":"24","author":[{"given":"Ignacio","family":"Soteras","sequence":"first","affiliation":[]},{"given":"Modesto","family":"Orozco","sequence":"additional","affiliation":[]},{"given":"F. Javier","family":"Luque","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2010,3,19]]},"reference":[{"key":"9331_CR1","doi-asserted-by":"crossref","DOI":"10.1007\/978-1-4757-6550-2","volume-title":"Solvation Thermodynamics","author":"A Ben-Naim","year":"1987","unstructured":"Ben-Naim A (1987) Solvation Thermodynamics. Plenum Press, New York"},{"key":"9331_CR2","doi-asserted-by":"crossref","first-page":"2161","DOI":"10.1021\/cr960149m","volume":"99","author":"CJ Cramer","year":"1999","unstructured":"Cramer CJ, Truhlar DG (1999) Chem Rev 99:2161","journal-title":"Chem Rev"},{"key":"9331_CR3","doi-asserted-by":"crossref","first-page":"4187","DOI":"10.1021\/cr990052a","volume":"100","author":"M Orozco","year":"2000","unstructured":"Orozco M, Luque FJ (2000) Chem Rev 100:4187","journal-title":"Chem Rev"},{"key":"9331_CR4","doi-asserted-by":"crossref","first-page":"3827","DOI":"10.1039\/B306954K","volume":"18","author":"FJ Luque","year":"2003","unstructured":"Luque FJ, Curutchet C, Mu\u00f1oz-Muriedas J, Bidon-Chanal A, Soteras I, Morreale A, Gelp\u00ed JL, Orozco M (2003) Phys Chem Chem Phys 18:3827","journal-title":"Phys Chem Chem Phys"},{"key":"9331_CR5","doi-asserted-by":"crossref","first-page":"2999","DOI":"10.1021\/cr9904009","volume":"105","author":"J Tomasi","year":"2005","unstructured":"Tomasi J, Mennucci B, Cammi R (2005) Chem Rev 105:2999","journal-title":"Chem Rev"},{"key":"9331_CR6","doi-asserted-by":"crossref","first-page":"177","DOI":"10.1016\/0009-2614(86)80321-9","volume":"128","author":"D Rinaldi","year":"1986","unstructured":"Rinaldi D, Ruiz-L\u00f3pez MF, Martins Costa MTC, Rivail JL (1986) Chem Phys Lett 128:177","journal-title":"Chem Phys Lett"},{"key":"9331_CR7","doi-asserted-by":"crossref","unstructured":"Olivares del Valle FJ, Aguilar MA (1993) J Mol Struct (THEOCHEM) 25(9): 99","DOI":"10.1016\/0166-1280(93)87091-Q"},{"key":"9331_CR8","doi-asserted-by":"crossref","first-page":"1051","DOI":"10.1021\/jp9621991","volume":"101","author":"C Amovilli","year":"1997","unstructured":"Amovilli C, Mennucci B (1997) J Phys Chem B 101:1051","journal-title":"J Phys Chem B"},{"key":"9331_CR9","doi-asserted-by":"crossref","first-page":"12593","DOI":"10.1021\/jp048517a","volume":"108","author":"M Borstr\u00f6m","year":"2004","unstructured":"Borstr\u00f6m M, Ninham BW (2004) J Phys Chem B 108:12593","journal-title":"J Phys Chem B"},{"key":"9331_CR10","doi-asserted-by":"crossref","first-page":"1769","DOI":"10.1002\/jcc.20480","volume":"27","author":"C Curutchet","year":"2006","unstructured":"Curutchet C, Orozco M, Luque FJ, Mennucci B, Tomasi J (2006) J Comput Chem 27:1769","journal-title":"J Comput Chem"},{"key":"9331_CR11","doi-asserted-by":"crossref","first-page":"284","DOI":"10.1002\/jcc.10143","volume":"24","author":"C Curuchet","year":"2003","unstructured":"Curuchet C, Cramer CJ, Truhlar DG, Ruiz-L\u00f3pez MF, Rinaldi D, Orozco M, Luque FJ (2003) J Comput Chem 24:284","journal-title":"J Comput Chem"},{"key":"9331_CR12","doi-asserted-by":"crossref","first-page":"489","DOI":"10.1021\/ar800187p","volume":"42","author":"A Klamt","year":"2009","unstructured":"Klamt A, Mennucci B, Tomasi J, Barone V, Curutchet C, Orozco M, Luque FJ (2009) Acc Chem Res 42:489","journal-title":"Acc Chem Res"},{"key":"9331_CR13","doi-asserted-by":"crossref","first-page":"4501","DOI":"10.1021\/jp806724u","volume":"113","author":"JP Guthrie","year":"2009","unstructured":"Guthrie JP (2009) J Phys Chem B 113:4501","journal-title":"J Phys Chem B"},{"key":"9331_CR14","doi-asserted-by":"crossref","first-page":"1180","DOI":"10.1002\/jcc.1076","volume":"22","author":"C Curutchet","year":"2001","unstructured":"Curutchet C, Orozco M, Luque FJ (2001) J Comput Chem 22:1180","journal-title":"J Comput Chem"},{"key":"9331_CR15","doi-asserted-by":"crossref","first-page":"29","DOI":"10.1016\/j.theochem.2005.02.029","volume":"727","author":"I Soteras","year":"2005","unstructured":"Soteras I, Curutchet C, Bidon-Chanal A, Orozco M, Luque FJ (2005) THEOCHEM 727:29","journal-title":"THEOCHEM"},{"key":"9331_CR16","doi-asserted-by":"crossref","first-page":"3032","DOI":"10.1063\/1.474659","volume":"107","author":"E Canc\u00e8s","year":"1997","unstructured":"Canc\u00e8s E, Mennucci B, Tomasi J (1997) J Chem Phys 107:3032","journal-title":"J Chem Phys"},{"key":"9331_CR17","doi-asserted-by":"crossref","first-page":"10506","DOI":"10.1021\/jp971959k","volume":"101","author":"B Mennucci","year":"1997","unstructured":"Mennucci B, Canc\u00e8s B, Tomasi J (1997) J Phys Chem B 101:10506","journal-title":"J Phys Chem B"},{"key":"9331_CR18","doi-asserted-by":"crossref","first-page":"717","DOI":"10.1021\/cr60304a002","volume":"76","author":"RA Pierotti","year":"1976","unstructured":"Pierotti RA (1976) Chem Rev 76:717","journal-title":"Chem Rev"},{"key":"9331_CR19","doi-asserted-by":"crossref","first-page":"405","DOI":"10.1021\/j100493a008","volume":"82","author":"P Claverie","year":"1978","unstructured":"Claverie P, Daudey JP, Langlet J, Pullman B, Piazzola D, Huron MJ (1978) J Phys Chem 82:405","journal-title":"J Phys Chem"},{"key":"9331_CR20","doi-asserted-by":"crossref","first-page":"111","DOI":"10.1002\/jcc.540150806","volume":"15","author":"FJ Luque","year":"1994","unstructured":"Luque FJ, Bachs M, Orozco M (1994) J Comput Chem 15:111","journal-title":"J Comput Chem"},{"key":"9331_CR21","doi-asserted-by":"crossref","first-page":"446","DOI":"10.1002\/jcc.540150408","volume":"15","author":"M Bachs","year":"1994","unstructured":"Bachs M, Luque FJ, Orozco M (1994) J Comput Chem 15:446","journal-title":"J Comput Chem"},{"key":"9331_CR22","doi-asserted-by":"crossref","first-page":"563","DOI":"10.1002\/jcc.540160505","volume":"16","author":"M Orozco","year":"1995","unstructured":"Orozco M, Bachs M, Luque FJ (1995) J Comput Chem 16:563","journal-title":"J Comput Chem"},{"key":"9331_CR23","doi-asserted-by":"crossref","first-page":"4269","DOI":"10.1021\/jp9529331","volume":"100","author":"FJ Luque","year":"1996","unstructured":"Luque FJ, Zhang Y, Alem\u00e1n C, Bachs M, Gao J, Orozco M (1996) J Phys Chem 100:4269","journal-title":"J Phys Chem"},{"key":"9331_CR24","doi-asserted-by":"crossref","first-page":"806","DOI":"10.1002\/(SICI)1096-987X(199605)17:7<806::AID-JCC5>3.0.CO;2-W","volume":"17","author":"FJ Luque","year":"1996","unstructured":"Luque FJ, Alem\u00e1n C, Bachs M, Orozco M (1996) J Comput Chem 17:806","journal-title":"J Comput Chem"},{"key":"9331_CR25","unstructured":"Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA Jr, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa, J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill, P MW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2003) Gaussian03, Rev. B.04. Gaussian Inc., Pittsburgh"},{"key":"9331_CR26","doi-asserted-by":"crossref","unstructured":"Sun YP, Soon BH, Jae SL (2002) J Mol Struct (THEOCHEM) 586: 81","DOI":"10.1016\/S0166-1280(02)00063-5"},{"key":"9331_CR27","volume-title":"Statistical Mechanics","author":"D McQuerrie","year":"1973","unstructured":"McQuerrie D (1973) Statistical Mechanics. Harper & Brown, New York"},{"key":"9331_CR28","doi-asserted-by":"crossref","first-page":"6690","DOI":"10.1021\/jp981690k","volume":"A102","author":"FJ Luque","year":"1998","unstructured":"Luque FJ, L\u00f3pez JM, L\u00f3pez de la Paz M, Vicent C, Orozco M (1998) J Phys Chem A102:6690","journal-title":"J Phys Chem"},{"key":"9331_CR29","doi-asserted-by":"crossref","first-page":"153","DOI":"10.1080\/08927020211979","volume":"28","author":"B Hern\u00e1ndez","year":"2002","unstructured":"Hern\u00e1ndez B, Curutchet C, Colominas C, Orozco M, Luque FJ (2002) Mol Simul 28:153","journal-title":"Mol Simul"},{"key":"9331_CR30","doi-asserted-by":"crossref","first-page":"601","DOI":"10.1002\/jcc.21087","volume":"30","author":"K Butler","year":"2009","unstructured":"Butler K, Luque FJ, Barril X (2009) J Comput Chem 30:601","journal-title":"J Comput Chem"},{"key":"9331_CR31","doi-asserted-by":"crossref","first-page":"9330","DOI":"10.1021\/jp903514u","volume":"113","author":"I Soteras","year":"2009","unstructured":"Soteras I, Forti F, Orozco M, Luque FJ (2009) J Phys Chem B 113:9330","journal-title":"J Phys Chem B"},{"key":"9331_CR32","doi-asserted-by":"crossref","first-page":"5074","DOI":"10.1021\/jp980017s","volume":"102","author":"A Klamt","year":"1998","unstructured":"Klamt A, Jonas V, Burger T, Lohrenz JCW (1998) J Phys Chem 102:5074","journal-title":"J Phys Chem"},{"key":"9331_CR33","doi-asserted-by":"crossref","first-page":"1200","DOI":"10.1139\/p80-159","volume":"58","author":"SH Vosko","year":"1980","unstructured":"Vosko SH, Wilk L, Nusair M (1980) Can J Phys 58:1200","journal-title":"Can J Phys"},{"key":"9331_CR34","doi-asserted-by":"crossref","first-page":"3098","DOI":"10.1103\/PhysRevA.38.3098","volume":"38","author":"AD Becke","year":"1988","unstructured":"Becke AD (1988) Phys Rev A 38:3098","journal-title":"Phys Rev A"},{"key":"9331_CR35","doi-asserted-by":"crossref","first-page":"5829","DOI":"10.1063\/1.467146","volume":"100","author":"A Schaefer","year":"1994","unstructured":"Schaefer A, Huber C, Ahlrichs I (1994) J Chem Phys 100:5829","journal-title":"J Chem Phys"},{"key":"9331_CR36","doi-asserted-by":"crossref","first-page":"119","DOI":"10.1007\/s002140050244","volume":"97","author":"K Eichkorn","year":"1997","unstructured":"Eichkorn K, Weigend F, Treutler O, Ahlrichs R (1997) Theor Chem Acc 97:119","journal-title":"Theor Chem Acc"},{"key":"9331_CR37","doi-asserted-by":"crossref","unstructured":"Marenich AV, Olson RM, Kelly CP, Cramer CJ, Truhlar DG (2009) J Chem Theory Comput. 3: 2011","DOI":"10.1021\/ct7001418"},{"key":"9331_CR38","unstructured":"Marenich AV, Cramer CJ, Truhlar DG (2009) J Chem Theory Comput (to be submitted)"},{"key":"9331_CR39","doi-asserted-by":"crossref","first-page":"6378","DOI":"10.1021\/jp810292n","volume":"113","author":"AV Marenich","year":"2009","unstructured":"Marenich AV, Cramer CJ, Truhlar DG (2009) J Phys Chem B 113:6378","journal-title":"J Phys Chem B"},{"key":"9331_CR40","doi-asserted-by":"crossref","first-page":"215","DOI":"10.1007\/s00214-007-0310-x","volume":"120","author":"Y Zhao","year":"2008","unstructured":"Zhao Y, Truhlar DG (2008) Theor Chem Acc 120:215","journal-title":"Theor Chem Acc"},{"key":"9331_CR41","doi-asserted-by":"crossref","first-page":"12753","DOI":"10.1063\/1.1627293","volume":"119","author":"F Weigend","year":"2003","unstructured":"Weigend F, Furche F, Ahlrichs R (2003) J Chem Phys 119:12753","journal-title":"J Chem Phys"},{"key":"9331_CR42","doi-asserted-by":"crossref","first-page":"59","DOI":"10.1039\/B415208E","volume":"7","author":"C H\u00e4ttig","year":"2005","unstructured":"H\u00e4ttig C (2005) Phys Chem Chem Phys 7:59","journal-title":"Phys Chem Chem Phys"},{"key":"9331_CR43","doi-asserted-by":"crossref","first-page":"1384","DOI":"10.1021\/jp021590l","volume":"107","author":"BJ Lynch","year":"2003","unstructured":"Lynch BJ, Zhao Y, Truhlar DG (2003) J Phys Chem A 107:1384","journal-title":"J Phys Chem A"},{"key":"9331_CR44","doi-asserted-by":"crossref","first-page":"2277","DOI":"10.1002\/chem.200701407","volume":"14","author":"JA Farrera","year":"2008","unstructured":"Farrera JA, Canal I, Hidalgo-Fernandez P, Perez-Garcia ML, Huertas O, Luque FJ (2008) Chem Eur J 14:2277","journal-title":"Chem Eur J"},{"key":"9331_CR45","doi-asserted-by":"crossref","first-page":"154","DOI":"10.1021\/ja036806r","volume":"126","author":"JR Blas","year":"2004","unstructured":"Blas JR, Luque FJ, Orozco M (2004) J Am Chem Soc 126:154","journal-title":"J Am Chem Soc"},{"key":"9331_CR46","doi-asserted-by":"crossref","first-page":"510","DOI":"10.1021\/jp052126u","volume":"110","author":"O Huertas","year":"2006","unstructured":"Huertas O, Blas JR, Soteras I, Orozco M, Luque FJ (2006) J Phys Chem A 110:510","journal-title":"J Phys Chem A"},{"key":"9331_CR47","doi-asserted-by":"crossref","first-page":"693","DOI":"10.1007\/s10822-009-9303-2","volume":"23","author":"YC Martin","year":"2009","unstructured":"Martin YC (2009) J Comput Aided Mol Design 23:693","journal-title":"J Comput Aided Mol Design"}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-010-9331-y.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s10822-010-9331-y\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-010-9331-y","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2019,5,30]],"date-time":"2019-05-30T21:23:02Z","timestamp":1559251382000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/s10822-010-9331-y"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2010,3,19]]},"references-count":47,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2010,4]]}},"alternative-id":["9331"],"URL":"https:\/\/doi.org\/10.1007\/s10822-010-9331-y","relation":{},"ISSN":["0920-654X","1573-4951"],"issn-type":[{"value":"0920-654X","type":"print"},{"value":"1573-4951","type":"electronic"}],"subject":[],"published":{"date-parts":[[2010,3,19]]}}}