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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

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Reference TypeJournal (article/letter/editorial)
TitleNew developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution
JournalThe Journal of Chemical Physics
AuthorsCossi, MaurizioAuthor
Scalmani, GiovanniAuthor
Rega, NadiaAuthor
Barone, VincenzoAuthor
Year2002 (July)Volume117
Issue1
PublisherAIP Publishing
DOIdoi:10.1063/1.1480445Search in ResearchGate
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Mindat Ref. ID2270636Long-form Identifiermindat:1:5:2270636:8
GUID0
Full ReferenceCossi, 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
Plain TextCossi, 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
In(2002, July) The Journal of Chemical Physics Vol. 117 (1) AIP Publishing

See Also

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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
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
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-#
Rega, Nadia, Cossi, Maurizio, Barone, Vincenzo (1996) Development and validation of reliable quantum mechanical approaches for the study of free radicals in solution. The Journal of Chemical Physics, 105 (24). 11060-11067 doi:10.1063/1.472906
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
Improta, Roberto, Barone, Vincenzo, Scalmani, Giovanni, Frisch, Michael J. (2006) A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution. The Journal of Chemical Physics, 125 (5). 54103pp. doi:10.1063/1.2222364
Cossi, Maurizio, Barone, Vincenzo (2000) Solvent effect on vertical electronic transitions by the polarizable continuum model. The Journal of Chemical Physics, 112 (5). 2427-2435 doi:10.1063/1.480808
Cossi, Maurizio, Barone, Vincenzo (1998) Analytical second derivatives of the free energy in solution by polarizable continuum models. The Journal of Chemical Physics, 109 (15). 6246-6254 doi:10.1063/1.477265
Rega, Nadia, Cossi, Maurizio, Barone, Vincenzo (1998) Towards linear scaling in continuum solvent models. Chemical Physics Letters, 293. 221-229 doi:10.1016/s0009-2614(98)00757-x
AQUILANTE, FRANCESCO, COSSI, MAURIZIO, CRESCENZI, ORLANDO, SCALMANI, GIOVANNI, BARONE, VINCENZO (2003) Computation of the acetone ultraviolet spectrum in gas phase and in aqueous solution by a mixed discrete/continuum model. Molecular Physics, 101. 1945-1953 doi:10.1080/0026897031000109284
Barone, Vincenzo, Cossi, Maurizio, Tomasi, Jacopo (1997) A new definition of cavities for the computation of solvation free energies by the polarizable continuum model. The Journal of Chemical Physics, 107 (8). 3210-3221 doi:10.1063/1.474671
 
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