Sfoglia per Autore
Multireference Perturbation CI methods for solvated systems described within the polarizable continuum model
1999-01-01 Mennucci, Benedetta; A., Toniolo; Cappelli, Chiara
Multireference perturbation configuration interaction methods for solvated systems described within the polarizable continuum model
1999-01-01 Mennucci, Benedetta; A., Toniolo; Cappelli, Chiara
Nonequilibrium formulation of infrared frequencies and intensities in solution: analytical evaluation within the Polarizable Continuum Model
2000-01-01 Cappelli, Chiara; S., Corni; R., Cammi; Mennucci, Benedetta; Tomasi, Iacopo
On the calculation of infrared intensities in solution within the Polarizable Continuum Model
2000-01-01 R., Cammi; Cappelli, Chiara; S., Corni; J., Tomasi
Interactions in Solvents and Solutions
2000-01-01 Tomasi, Iacopo; Mennucci, Benedetta; Cappelli, Chiara
Refinements on Solvation Continuum Models: Hydrogen-Bond Effects on the OH-Stretch in Liquid Water and Methanol
2000-01-01 Cappelli, Chiara; Mennucci, Benedetta; DA SILVA, C. O.; Tomasi, Iacopo
Solvent Effects on Vibrational Modes: ab-initio calculations, scaling and solvent functions with applications to the carbonyl stretch of dialkyl ketones
2000-01-01 Cappelli, Chiara; C. O., DA SILVA; J., Tomasi
Electronic and vibrational dynamic solvent effects on Raman spectra
2001-01-01 Cappelli, Chiara; Corni, S.; Tomasi, Iacopo
The Cotton-Mouton effect of gaseous N2, CO, CO2, N2O, OCS and CS2: a Density Functional approach to high-order mixed electric and magnetic properties
2001-01-01 Cappelli, Chiara; Mennucci, Benedetta; Tomasi, Iacopo; R., Cammi; A., Rizzo
The Cotton-Mouton effect of gaseous N₂, CO, CO₂, OCS and CS₂: a Density Functional approach to high-order mixed electric and magnetic properties
2001-01-01 Cappelli, Chiara; Mennucci, Benedetta; J., Tomasi; R., Cammi; A., Rizzo
Theoretical approach to the calculation of vibrational Raman spectra in solution within the Polarizable Continuum Model
2001-01-01 Corni, S.; Cappelli, Chiara; Cammi, R.; Tomasi, Iacopo
Solvent effects on trans/gauche conformational equilibria of substituted Chloroethanes: a Polarizable Continuum Model study
2001-01-01 Cappelli, Chiara; S., Corni; Tomasi, Iacopo
Errata: On the calculation of infrared intensities in solution within the Polarizable Continuum Model
2002-01-01 R., Cammi; Cappelli, Chiara; S., Corni; J., Tomasi
Molecular properties in solution described with a continuum solvation model
2002-01-01 Tomasi, Iacopo; Cammi, R.; Mennucci, Benedetta; Cappelli, Chiara; Corni, S.
Vibrational circular dichroism within the polarizable continuum model: a theoretical evidence of conformation effects and hydrogen bonding for (S)-(-)-3-butyn-2-ol in CCl4 solution
2002-01-01 Cappelli, Chiara; Corni, S.; Mennucci, Benedetta; Cammi, R.; Tomasi, J.
Combining theory and experiment to study the photo-oxidation of polyethylene and polypropylene
2003-01-01 M., Bertoldo; S., Bronco; Cappelli, Chiara; T., Gragnoli; L., Andreotti
Prediction of solvent effects on vibrational absorption intensities and Raman activities in solution within the Polarizable Continuum Model: a study on pushpull molecules
2003-01-01 S., Corni; Cappelli, Chiara; M., DEL ZOPPO; J., Tomasi
The Cotton--Mouton effect of furan and its homologues in the gas phase, for the pure liquids and in solution
2003-01-01 Cappelli, Chiara; A., Rizzo; Mennucci, Benedetta; Tomasi, Iacopo; R., Cammi; G. L. J. A., Rikken; R., Mathevet; C., Rizzo
Understanding the Accelerating Effect of - Caprolactam on the Formation of Urethane Linkages
2004-01-01 M., Bertoldo; Cappelli, Chiara; S., Catanorchi; V., Liuzzo; S., Bronco
Second-order Moller-Plesset second derivatives for the polarizable continuum model: theoretical bases and application to solvent effects in electrophilic bromination of ethylene RID E-4986-2010 RID E-7737-2010 RID A-6198-2012 RID A-1614-2009
2004-01-01 Cammi, R; Mennucci, Benedetta; Pomelli, CHRISTIAN SILVIO; Cappelli, Chiara; Corni, S; Frediani, L; Trucks, Gw; Frisch, Mj
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