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Titolo Data di pubblicazione Autore(i) File
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 1-gen-2004 Cammi, R; Mennucci, Benedetta; Pomelli, CHRISTIAN SILVIO; Cappelli, Chiara; Corni, S; Frediani, L; Trucks, Gw; Frisch, Mj
Density functional and electron correlated study of five linear birefringences - Kerr, Cotton-Mouton, Buckingham, Jones and Magneto-electric - in gaseous benzene 1-gen-2004 A., Rizzo; Cappelli, Chiara; B., Jansik; D., Jonsson; P., SA LEK; S., Coriani; H., Agren
MP2 second derivatives for the Polarizable Continuum Model: theoretical bases and application to solvent effects in electrophilic bromination of ethylene 1-gen-2004 R., Cammi; Mennucci, Benedetta; Pomelli, CHRISTIAN SILVIO; Cappelli, Chiara; S., Corni; L., Frediani; G. W., Trucks; M. J., Frisch
The molecular electric quadrupole moment and electric-field-gradient induced birefringence (Buckingham effect) of Cl2 1-gen-2004 Cappelli, Chiara; U., Ekstrom; A., Rizzo; S., Coriani
Composti particolarmente catalizzatori di poliuretani 1-gen-2004 L., Andreotti; M., Sterner; G., Trani; G., Schiavon; C. A., Zaggia; M., Razeti; M, Bertoldo; S., Bronco; Cappelli, Chiara; V., Liuzzo
Understanding the Structural and Binding Properties of Collagen: a Theoretical Perspective 1-gen-2004 Bronco, S; Cappelli, Chiara; Monti, S.
Modulation of the Superstructure and Response of Macromolecules Through Molecular Interactions and Nanodispersion 1-gen-2005 F., Ciardelli; O., Pieroni; S., Bronco; Cappelli, Chiara; Ruggeri, Giacomo; Pucci, Andrea
The infrared and vibrational circular dichroism spectra of (S)proline in water: an ab initio study 1-gen-2005 Cappelli, Chiara; S., Monti; A., Rizzo
Effect of the Environment on Vibrational Infrared and Circular Dichroism Spectra of (S)-Proline 1-gen-2005 Cappelli, Chiara; S., Monti; A., Rizzo
A Computational Study of Conformational and Chiroptical Properties of (2R,3S,4R)- (+)-3,3’,4,4’,7-flavanpentol 1-gen-2005 Cappelli, Chiara; S., Monti; S., Bronco
Environmental effects on the spectroscopic properties of gallic acid: a combined classical and quantum mechanical study 1-gen-2005 Cappelli, Chiara; Mennucci, Benedetta; S., Monti
A computational study of some electric and magnetic properties of gaseous BF3 and BCl3 1-gen-2005 A., Rizzo; Cappelli, Chiara; J. M., JUNQUERA HERNANDEZ; A. M. J., SANCHEZ DE MERAS; J., SANCHEZ MARIN; Helgaker, D. J. D. W. I. L. S. O. N. T.
Infrared Linear Dichroism in Stretched Films: Quantum Mechanical Approach Within the Polarizable Continuum Model 1-gen-2005 Cappelli, Chiara; S., Corni; Mennucci, Benedetta; Tomasi, Iacopo; R., Cammi
A quantum mechanical Polarizable Continuum Model approach to the Kerr effect of pure liquids 1-gen-2005 Cappelli, Chiara; Mennucci, Benedetta; R., Cammi; A., Rizzo
Density functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase 1-gen-2005 A., Rizzo; Cappelli, Chiara; B., Jansik; D., Jonsson; P., SA LEK; S., Coriani; D. J. D, Wilson; T., Helgaker; H., Agren
Towards the Supramolecular Structure of Collagen: a Molecular Dynamics Approach 1-gen-2005 S., Monti; S., Bronco; Cappelli, Chiara
Modulation of the Superstructure and Response of Macromolecules through Molecular Interactions and Nanodispersion 1-gen-2006 Ciardelli, Francesco; Pieroni, O; Bronco, S; Cappelli, Chiara; Ruggeri, Giacomo; Pucci, Andrea
Towards the Design of Highly Selective Recognition Sites into Molecular Imprinting Polymers: a Computational Approach 1-gen-2006 S., Monti; Cappelli, Chiara; S., Bronco; P., Giusti; G., Ciardelli
Solvent effects on Raman Optical Activity spectra calculated using the Polarizable Continuum Model 1-gen-2006 M., Pecul; E., Lamparska; Cappelli, Chiara; L., Frediani; K., Ruud
Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) of pushpull phenylpolyenes in solution 1-gen-2006 L., Ferrighi; L., Frediani; Cappelli, Chiara; P., Salek; H., Agren; T., Helgaker; K., Ruud
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