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Chem."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"132","DOI":"10.1002\/(SICI)1096-987X(20000130)21:2<132::AID-JCC5>3.0.CO;2-P","volume":"21","author":"Jakalian A.","year":"2000","journal-title":"J. Comput. Chem."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"1623","DOI":"10.1002\/jcc.10128","volume":"23","author":"Jakalian A.","year":"2002","journal-title":"J. Comput. Chem."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"926","DOI":"10.1063\/1.445869","volume":"79","author":"William L. J.","year":"1983","journal-title":"J. Chem. Phys."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"13166","DOI":"10.1021\/jp060163v","volume":"110","author":"Yang L.","year":"2006","journal-title":"J. Phys. Chem. B"},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"10089","DOI":"10.1063\/1.464397","volume":"98","author":"Tom D.","year":"1993","journal-title":"J. Chem. 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