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M.","year":"2000","journal-title":"Acta Crystallogr., Sect. B"},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"647","DOI":"10.1107\/S0108768102005669","volume":"58","author":"Motherwell W. D. S.","year":"2002","journal-title":"Acta Crystallogr., Sect. B"},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"511","DOI":"10.1107\/S0108768105016563","volume":"61","author":"Day G. M.","year":"2005","journal-title":"Acta Crystallogr., Sect. B"},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"65","DOI":"10.1039\/B612529H","volume":"9","author":"Infantes L.","year":"2007","journal-title":"CrystEngComm"},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"535","DOI":"10.1107\/S0108768100000276","volume":"56","author":"van Eijck B. P.","year":"2000","journal-title":"Acta Crystallogr., Sect. B"},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"266","DOI":"10.1016\/j.jcrysgro.2004.01.055","volume":"265","author":"Chen J. X.","year":"2004","journal-title":"J. Cryst. Growth"},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"1318","DOI":"10.1021\/cg050542y","volume":"6","author":"Wick C. D.","year":"2006","journal-title":"Cryst. Growth Des."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"1597","DOI":"10.1021\/ct700045r","volume":"3","author":"Hulme A. T.","year":"2007","journal-title":"J. Chem. Theory Comput."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"4629","DOI":"10.1021\/la00012a008","volume":"11","author":"Boek E. S.","year":"1995","journal-title":"Langmuir"},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"1102","DOI":"10.1126\/science.271.5252.1102","volume":"271","author":"Karaborni S.","year":"1996","journal-title":"Science"},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"9025","DOI":"10.1063\/1.480245","volume":"111","author":"Shroll R. M.","year":"1999","journal-title":"J. Chem. Phys."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"1223","DOI":"10.1021\/la051367q","volume":"22","author":"Tambach T. J.","year":"2006","journal-title":"Langmuir"},{"key":"ref15\/cit15","unstructured":"Kiang, Y.H.; Xu, W.; Tsou, N.; Ball, R. G.; Stephens, P. W.; Yasuda, N.; DeBusi, L. A.Presented as a poster at PPXRD-3, 2004."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","unstructured":"Kiang, Y.H.; Xu, W.; Ball, R. G.; Stephens, P. W.; Yasuda, N.Cryst. Growth Des.2009,9, 1833\u20131843.","DOI":"10.1021\/cg801004a"},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"1458","DOI":"10.1002\/jps.2600601003","volume":"60","author":"Cox J. S. G.","year":"1971","journal-title":"J. Pharm. Sci."},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"1191","DOI":"10.1021\/js9900710","volume":"88","author":"Chen L. R.","year":"1999","journal-title":"J. Pharm. Sci."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"2569","DOI":"10.1021\/jp972543+","volume":"102","author":"Martin M. G.","year":"1998","journal-title":"J. Phys. Chem. B"},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"4508","DOI":"10.1021\/jp984742e","volume":"103","author":"Martin M. G.","year":"1999","journal-title":"J. Phys. Chem. B"},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"8008","DOI":"10.1021\/jp001044x","volume":"104","author":"Wick C. D.","year":"2000","journal-title":"J. Phys. Chem. B"},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"3093","DOI":"10.1021\/jp003882x","volume":"105","author":"Chen B.","year":"2001","journal-title":"J. Phys. Chem. B"},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"17596","DOI":"10.1021\/jp049459w","volume":"108","author":"Stubbs J. M.","year":"2004","journal-title":"J. Phys. Chem. B"},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"18974","DOI":"10.1021\/jp0504827","volume":"109","author":"Wick C. D.","year":"2005","journal-title":"J. Phys. Chem. B"},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"99","DOI":"10.1080\/00268970412331303341","volume":"103","author":"Lee J.-S.","year":"2005","journal-title":"Mol. Phys."},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"1683","DOI":"10.1021\/j100367a084","volume":"94","author":"Jorgensen W. L.","year":"1990","journal-title":"J. Phys. Chem."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"3315","DOI":"10.1021\/j100161a065","volume":"95","author":"Briggs J. M.","year":"1991","journal-title":"J. Phys. Chem."},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"926","DOI":"10.1063\/1.445869","volume":"79","author":"Jorgensen J. L.","year":"1983","journal-title":"J. Chem. Phys."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"3555","DOI":"10.1021\/jp0548164","volume":"110","author":"Chen B.","year":"2006","journal-title":"J. Phys. Chem. B"},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"6551","DOI":"10.1021\/ac0705115","volume":"79","author":"Rafferty J. L.","year":"2007","journal-title":"Anal. Chem."},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"12338","DOI":"10.1021\/ja0510008","volume":"127","author":"Wick C. D.","year":"2005","journal-title":"J. Am. Chem. Soc."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"5368","DOI":"10.1021\/jp046339f","volume":"109","author":"Zhao X. S.","year":"2005","journal-title":"J. Phys. Chem. B"},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"720","DOI":"10.1063\/1.1743822","volume":"27","author":"Wood W. W.","year":"1957","journal-title":"J. Chem. Phys."},{"key":"ref34\/cit34","unstructured":"Maitland, G. C.; Rigby, M.; Smith, E. B.; Wakeham, W. A.Intermolecular Forces;Oxford University Press:Oxford, 1987; p519."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"253","DOI":"10.1002\/andp.19213690304","volume":"64","author":"Ewald P. P.","year":"1921","journal-title":"Ann. Phys."},{"key":"ref36\/cit36","volume-title":"Computer Simulation of Liquids","author":"Allen M. P.","year":"1987"},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"41","DOI":"10.1080\/00268977200100031","volume":"23","author":"McDonald I. R.","year":"1972","journal-title":"Mol. Phys."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"1196","DOI":"10.1103\/PhysRevLett.45.1196","volume":"45","author":"Parrinello M.","year":"1980","journal-title":"Phys. Rev. Lett."},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"245","DOI":"10.1080\/00268978500100201","volume":"54","author":"Yashoneth S.","year":"1985","journal-title":"Mol. Phys."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"813","DOI":"10.1080\/00268978700101491","volume":"61","author":"Panagiotopoulos A. Z.","year":"1987","journal-title":"Mol. Phys."},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"701","DOI":"10.1080\/00268978700102501","volume":"62","author":"Panagiotopoulos A. Z.","year":"1987","journal-title":"Mol. Phys."},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"527","DOI":"10.1080\/00268978800100361","volume":"63","author":"Panagiotopoulos A. Z.","year":"1988","journal-title":"Mol. Phys."},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"931","DOI":"10.1080\/00268978900102641","volume":"68","author":"Smit B.","year":"1989","journal-title":"Mol. Phys."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"59","DOI":"10.1080\/00268979200100061","volume":"75","author":"Siepmann J. I.","year":"1992","journal-title":"Mol. Phys."},{"key":"ref45\/cit45","first-page":"L255\u2212L259","volume":"4","author":"Mooij G. C. A. M.","year":"1992","journal-title":"J. Phys.: Condens. Matter"},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"727","DOI":"10.1080\/002689798167881","volume":"94","author":"Vlugt T. J. H.","year":"1998","journal-title":"Mol. Phys."},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"1137","DOI":"10.1021\/jp0463722","volume":"109","author":"Chen B.","year":"2005","journal-title":"J. Phys. Chem. A"},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"453","DOI":"10.1107\/S002188980600731X","volume":"39","author":"Macrae C. F.","year":"2006","journal-title":"J. Appl. Crystallogr."},{"key":"ref49\/cit49","doi-asserted-by":"crossref","first-page":"2650","DOI":"10.1002\/anie.200353612","volume":"43","author":"Tambach T. J.","year":"2004","journal-title":"Angew. Chem., Int. Ed."},{"key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"247","DOI":"10.1063\/1.473030","volume":"106","author":"Soper A. K.","year":"1997","journal-title":"J. Chem. Phys."},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"121","DOI":"10.1016\/S0301-0104(00)00179-8","volume":"258","author":"Soper A. K.","year":"2000","journal-title":"Chem. Phys."},{"key":"ref52\/cit52","doi-asserted-by":"crossref","first-page":"1981","DOI":"10.1039\/b301481a","volume":"5","author":"Hura G.","year":"2003","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"2391","DOI":"10.1021\/jp993687m","volume":"104","author":"Chen B.","year":"2000","journal-title":"J. Phys. Chem. B"},{"key":"ref54\/cit54","doi-asserted-by":"crossref","first-page":"12990","DOI":"10.1021\/jp047788i","volume":"108","author":"Kuo I.-F. W.","year":"2004","journal-title":"J. Phys. Chem. 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