Sfoglia per Autore
Multireference Perturbation CI methods for solvated systems described within the polarizable continuum model
1999 Mennucci, B; A., Toniolo; Cappelli, Chiara
On the calculation of infrared intensities in solution within the Polarizable Continuum Model
2000 R., Cammi; Cappelli, Chiara; S., Corni; J., Tomasi
Refinements on Solvation Continuum Models: Hydrogen-Bond Effects on the OH-Stretch in Liquid Water and Methanol
2000 Cappelli, Chiara; Mennucci, B.; DA SILVA, C. O.; Tomasi, J.
Interactions in Solvents and Solutions
2000 Tomasi, J; Mennucci, B; Cappelli, Chiara
Nonequilibrium formulation of infrared frequencies and intensities in solution: analytical evaluation within the Polarizable Continuum Model
2000 Cappelli, Chiara; S., Corni; R., Cammi; B., Mennucci; J., Tomasi
Solvent effects on trans/gauche conformational equilibria of substituted Chloroethanes: a Polarizable Continuum Model study
2001 Cappelli, Chiara; S., Corni; J., Tomasi
Electronic and vibrational dynamic solvent effects on Raman spectra
2001 Cappelli, Chiara; Corni, S.; Tomasi, J.
Theoretical approach to the calculation of vibrational Raman spectra in solution within the Polarizable Continuum Model
2001 Corni, S.; Cappelli, Chiara; Cammi, R.; Tomasi, J.
Solvent effects on vibrational modes: ab initio calculation, scaling and solvent functions with applications to the carbonyl stretch of dialkyl ketones
2001 Cappelli, Chiara; DA SILVA, C. O.; Tomasi, J.
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 Cappelli, Chiara; B., Mennucci; J., Tomasi; R., Cammi; A., Rizzo
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 Cappelli, Chiara; Corni, S.; Mennucci, B.; Cammi, R.; Tomasi, J.
Molecular properties in solution described with a continuum solvation model
2002 Tomasi, J; Cammi, R.; Mennucci, B.; Cappelli, Chiara; Corni, S.
Errata: On the calculation of infrared intensities in solution within the Polarizable Continuum Model
2002 R., Cammi; Cappelli, Chiara; S., Corni; J., Tomasi
Prediction of solvent effects on vibrational intensities and Raman activities in solution with the Polarizable Continuum Model: a study of push-pull molecules
2003 Corni, S.; Cappelli, Chiara; DEL ZOPPO, M.; Tomasi, J.
Combining theory and experiment to study the photo-oxidation of polyethylene and polypropylene
2003 M., Bertoldo; S., Bronco; Cappelli, Chiara; T., Gragnoli; L., Andreotti
The Cotton--Mouton effect of furan and its homologues in the gas phase, for the pure liquids and in solution
2003 Cappelli, Chiara; A., Rizzo; Mennucci, B; J., Tomasi; R., Cammi; G. L. J. A., Rikken; R., Mathevet; C., Rizzo
The molecular electric quadrupole moment and electric-field-gradient induced birefringence (Buckingham effect) of Cl2
2004 Cappelli, Chiara; U., Ekstrom; A., Rizzo; S., Coriani
Density functional and electron correlated study of five linear birefringences - Kerr, Cotton-Mouton, Buckingham, Jones and Magneto-electric - in gaseous benzene
2004 A., Rizzo; Cappelli, Chiara; B., Jansik; D., Jonsson; P., SA LEK; S., Coriani; H., Agren
Second-order Møller Plesset second derivatives for the Polarizable Continuum Model: theoretical bases and application to solvent effects in electrophilic bromination of ethylene
2004 R., Cammi; B., Mennucci; C., Pomelli; Cappelli, Chiara; S., Corni; L., Frediani; G. W, Trucks; M. J., Frisch
Composti particolarmente catalizzatori di poliuretani
2004 L., Andreotti; M., Sterner; G., Trani; G., Schiavon; C. A., Zaggia; M., Razeti; M, Bertoldo; S., Bronco; Cappelli, Chiara; V., Liuzzo
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