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Chiara Cappelli
Chiara Cappelli
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Title
Cited by
Cited by
Year
Continuum solvation models in chemical physics: from theory to applications
B Mennucci, R Cammi
John Wiley & Sons, 2008
3982008
Molecular properties in solution described with a continuum solvation model
J Tomasi, R Cammi, B Mennucci, C Cappelli, S Corni
Physical Chemistry Chemical Physics 4 (23), 5697-5712, 2002
3472002
Structures and properties of electronically excited chromophores in solution from the polarizable continuum model coupled to the time-dependent density functional theory
B Mennucci, C Cappelli, CA Guido, R Cammi, J Tomasi
The Journal of Physical Chemistry A 113 (13), 3009-3020, 2009
2102009
Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments
V Barone, A Baiardi, M Biczysko, J Bloino, C Cappelli, F Lipparini
Physical Chemistry Chemical Physics 14 (36), 12404-12422, 2012
1652012
Modulation of the optical response of polyethylene films containing luminescent perylene chromophores
F Donati, A Pucci, C Cappelli, B Mennucci, G Ruggeri
The Journal of Physical Chemistry B 112 (12), 3668-3679, 2008
1392008
Linear response theory and electronic transition energies for a fully polarizable QM/classical Hamiltonian
F Lipparini, C Cappelli, V Barone
Journal of chemical theory and computation 8 (11), 4153-4165, 2012
1362012
Modeling solvent effects on chiroptical properties
B Mennucci, C Cappelli, R Cammi, J Tomasi
Chirality 23 (9), 717-729, 2011
1212011
Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) of push–pull phenylpolyenes in solution
L Ferrighi, L Frediani, C Cappelli, P Sałek, H Ĺgren, T Helgaker, K Ruud
Chemical physics letters 425 (4-6), 267-272, 2006
1082006
Vibrational Circular Dichroism within the Polarizable Continuum Model:  A Theoretical Evidence of Conformation Effects and Hydrogen Bonding for (S)-(−)-3-Butyn-2-ol in …
C Cappelli, S Corni, B Mennucci, R Cammi, J Tomasi
The Journal of Physical Chemistry A 106 (51), 12331-12339, 2002
962002
The optical rotation of methyloxirane in aqueous solution: a never ending story?
F Lipparini, F Egidi, C Cappelli, V Barone
Journal of Chemical Theory and Computation 9 (4), 1880-1884, 2013
912013
On the calculation of infrared intensities in solution within the polarizable continuum model
R Cammi, C Cappelli, S Corni, J Tomasi
The Journal of Physical Chemistry A 104 (44), 9874-9879, 2000
912000
Effective time-independent calculations of vibrational resonance raman spectra of isolated and solvated molecules including duschinsky and herzberg–teller effects
F Santoro, C Cappelli, V Barone
Journal of chemical theory and computation 7 (6), 1824-1839, 2011
882011
Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds
I Carnimeo, C Puzzarini, N Tasinato, P Stoppa, AP Charmet, M Biczysko, ...
The Journal of chemical physics 139 (7), 2013
872013
Integrated QM/polarizable MM/continuum approaches to model chiroptical properties of strongly interacting solute–solvent systems
C Cappelli
International Journal of Quantum Chemistry 116 (21), 1532-1542, 2016
842016
A robust and effective time-independent route to the calculation of resonance raman spectra of large molecules in condensed phases with the inclusion of Duschinsky, Herzberg …
F Egidi, J Bloino, C Cappelli, V Barone
Journal of chemical theory and computation 10 (1), 346-363, 2014
822014
Analytical first and second derivatives for a fully polarizable QM/classical hamiltonian
F Lipparini, C Cappelli, G Scalmani, N De Mitri, V Barone
Journal of Chemical Theory and Computation 8 (11), 4270-4278, 2012
822012
How the environment controls absorption and fluorescence spectra of PRODAN: A quantum-mechanical study in homogeneous and heterogeneous media
B Mennucci, M Caricato, F Ingrosso, C Cappelli, R Cammi, J Tomasi, ...
The Journal of Physical Chemistry B 112 (2), 414-423, 2008
792008
Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case
M Biczysko, J Bloino, G Brancato, I Cacelli, C Cappelli, A Ferretti, A Lami, ...
Theoretical Chemistry Accounts 131, 1-19, 2012
772012
Nonequilibrium formulation of infrared frequencies and intensities in solution: Analytical evaluation within the polarizable continuum model
C Cappelli, S Corni, R Cammi, B Mennucci, J Tomasi
The Journal of Chemical Physics 113 (24), 11270-11279, 2000
742000
Environmental effects on the spectroscopic properties of gallic acid: A combined classical and quantum mechanical study
C Cappelli, B Mennucci, S Monti
The Journal of Physical Chemistry A 109 (9), 1933-1943, 2005
732005
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Articles 1–20