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Barone, Vincenzo, Cossi, Maurizio (1998) Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model. The Journal of Physical Chemistry A, 102 (11). 1995-2001 doi:10.1021/jp9716997

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Reference TypeJournal (article/letter/editorial)
TitleQuantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model
JournalThe Journal of Physical Chemistry A
AuthorsBarone, VincenzoAuthor
Cossi, MaurizioAuthor
Year1998 (March)Volume102
Issue11
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/jp9716997Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID3936817Long-form Identifiermindat:1:5:3936817:5
GUID0
Full ReferenceBarone, Vincenzo, Cossi, Maurizio (1998) Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model. The Journal of Physical Chemistry A, 102 (11). 1995-2001 doi:10.1021/jp9716997
Plain TextBarone, Vincenzo, Cossi, Maurizio (1998) Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model. The Journal of Physical Chemistry A, 102 (11). 1995-2001 doi:10.1021/jp9716997
In(1998, March) The Journal of Physical Chemistry A Vol. 102 (11) American Chemical Society (ACS)

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Schüürmann, Gerrit, Cossi, Maurizio, Barone, Vincenzo, Tomasi, Jacopo (1998) Prediction of the pKaof Carboxylic Acids Using the ab Initio Continuum-Solvation Model PCM-UAHF. The Journal of Physical Chemistry A, 102 (33). 6706-6712 doi:10.1021/jp981922f
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
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, 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
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 (2000) Separation between Fast and Slow Polarizations in Continuum Solvation Models. The Journal of Physical Chemistry A, 104 (46). 10614-10622 doi:10.1021/jp000997s
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
Benzi, Caterina, Cossi, Maurizio, Barone, Vincenzo (2004) Accurate and effective calculation of amide proton magnetic shieldings in a calcium binding peptide. Physical Chemistry Chemical Physics, 6 (10). 2557pp. doi:10.1039/b316718f
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
Rega, Nadia, Cossi, Maurizio, Barone, Vincenzo (1998) Structure and Magnetic Properties of Glycine Radical in Aqueous Solution at Different pH Values. Journal Of The American Chemical Society, 120 (23) 5723-5732 doi:10.1021/ja974232i
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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