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Rega, Nadia, Cossi, Maurizio, Barone, Vincenzo (1999) Improving performance of polarizable continuum model for study of large molecules in solution. Journal of Computational Chemistry, 20 (11). 1186-1198 doi:10.1002/(sici)1096-987x(199908)20:11<1186::aid-jcc9>3.0.co;2-#

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Reference TypeJournal (article/letter/editorial)
TitleImproving performance of polarizable continuum model for study of large molecules in solution
JournalJournal of Computational Chemistry
AuthorsRega, NadiaAuthor
Cossi, MaurizioAuthor
Barone, VincenzoAuthor
Year1999 (August)Volume20
Issue11
PublisherWiley
DOIdoi:10.1002/(sici)1096-987x(199908)20:11<1186::aid-jcc9>3.0.co;2-#Search in ResearchGate
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Mindat Ref. ID3147154Long-form Identifiermindat:1:5:3147154:3
GUID0
Full ReferenceRega, Nadia, Cossi, Maurizio, Barone, Vincenzo (1999) Improving performance of polarizable continuum model for study of large molecules in solution. Journal of Computational Chemistry, 20 (11). 1186-1198 doi:10.1002/(sici)1096-987x(199908)20:11<1186::aid-jcc9>3.0.co;2-#
Plain TextRega, Nadia, Cossi, Maurizio, Barone, Vincenzo (1999) Improving performance of polarizable continuum model for study of large molecules in solution. Journal of Computational Chemistry, 20 (11). 1186-1198 doi:10.1002/(sici)1096-987x(199908)20:113.0.co;2-#
In(1999, August) Journal of Computational Chemistry Vol. 20 (11) Wiley

See Also

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Pomelli, Christian Silvio, Tomasi, Jacopo, Cossi, Maurizio, Barone, Vincenzo (1999) Effective generation of molecular cavities in polarizable continuum model by DefPol procedure. Journal of Computational Chemistry, 20 (16). 1693-1701 doi:10.1002/(sici)1096-987x(199912)20:16<1693::aid-jcc2>3.0.co;2-b
Barone, Vincenzo, Cossi, Maurizio, Tomasi, Jacopo (1998) Geometry optimization of molecular structures in solution by the polarizable continuum model. Journal of Computational Chemistry, 19 (4). 404-417 doi:10.1002/(sici)1096-987x(199803)19:4<404::aid-jcc3>3.0.co;2-w
Cossi, Maurizio, Scalmani, Giovanni, Rega, Nadia, Barone, Vincenzo (2002) New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution. The Journal of Chemical Physics, 117 (1). 43-54 doi:10.1063/1.1480445
Cruz Hern�ndez, Norge, Sanz, Javier Fdez. (1999) Ab initio compact group model potentials for describing environment effects in cluster calculations. Journal of Computational Chemistry, 20 (11). 1145-1152 doi:10.1002/(sici)1096-987x(199908)20:11<1145::aid-jcc5>3.0.co;2-i
Cossi, Maurizio, Rega, Nadia, Scalmani, Giovanni, Barone, Vincenzo (2003) Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model. Journal of Computational Chemistry, 24 (6). 669-681 doi:10.1002/jcc.10189
Iozzi, Maria Francesca, Cossi, Maurizio, Improta, Roberto, Rega, Nadia, Barone, Vincenzo (2006) A polarizable continuum approach for the study of heterogeneous dielectric environments. The Journal of Chemical Physics, 124 (18). 184103pp. doi:10.1063/1.2188392
Masamura, Masao, Ikuta, Shigeru (1999) Ab initio molecular orbital study on structures and energetics of CH3O?(H2O)n and CH3S?(H2O)n in gas phase. Journal of Computational Chemistry, 20 (11). 1138-1144 doi:10.1002/(sici)1096-987x(199908)20:11<1138::aid-jcc4>3.0.co;2-d
Anglada, Josep Maria, Besal�, Emili, Bofill, Josep Maria, Crehuet, Ramon (1999) Prediction of approximate transition states by Bell-Evans-Polanyi principle: I. Journal of Computational Chemistry, 20 (11). 1112-1129 doi:10.1002/(sici)1096-987x(199908)20:11<1112::aid-jcc2>3.0.co;2-2
Adamo, Carlo, Cossi, Maurizio, Barone, Vincenzo (1997) Catalytic and bulk solvent effects on proton transfer: Formamide as a case study. Journal of Computational Chemistry, 18 (16). 1993-2000 doi:10.1002/(sici)1096-987x(199712)18:16<1993::aid-jcc4>3.0.co;2-h
Cossi, Maurizio, Rega, Nadia, Scalmani, Giovanni, Barone, Vincenzo (2001) Polarizable dielectric model of solvation with inclusion of charge penetration effects. The Journal of Chemical Physics, 114 (13). 5691-5701 doi:10.1063/1.1354187
Spassov, Velin Z., Bashford, Donald (1999) Multiple-site ligand binding to flexible macromolecules: Separation of global and local conformational change and an iterative mobile clustering approach. Journal of Computational Chemistry, 20 (11). 1091-1111 doi:10.1002/(sici)1096-987x(199908)20:11<1091::aid-jcc1>3.0.co;2-3
 
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