CAPPELLI, Chiara
CAPPELLI, Chiara
Classe di Scienze
A 4,4′-bis(2-benzoxazolyl)stilbene luminescent probe: Assessment of aggregate formation through photophysics experiments and quantum-chemical calculations
2018 Battisti, Antonella; Ambrosetti, Matteo; Ruggeri, Giacomo; Cappelli, Chiara; Pucci, Andrea
A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule
2014 Egidi, Franco; Mireia, Segado; Henrik, Koch; Cappelli, Chiara; Barone, Vincenzo
A Classical Picture of Subnanometer Junctions: an Atomistic Drude Approach to Nanoplasmonics
2019 Giovannini, Tommaso; Rosa, Marta; Corni, Stefano; Cappelli, Chiara
A Combination of Transient 2D-IR Experiments and ab initio Computations Sheds Light on the Formation of the Charge-Transfer State in Photoexcited Carbonyl Carotenoids
2014 Mariangela Di, Donato; Mireia Segado, Centellas; Andrea, Lapini; Manuela, Lima; Francisco Jose Avila, Ferrer; Fabrizio, Santoro; Cappelli, Chiara; Roberto, Righini
A combined experimental and theoretical study of optical rotatory dispersion for (R)-glycidyl methyl ether in aqueous solution
2018 Egidi, Franco; Giovannini, Tommaso; Del Frate, Gianluca; Lemler, Paul M; Vaccaro, Patrick Henry; Cappelli, Chiara
A computational approach to the resonance Raman spectrum of doxorubicin in aqueous solution
2016 Olszówka, Marta; Russo, Rosario; Mancini, Giordano; Cappelli, Chiara
A Computational Study of Conformational and Chiroptical Properties of (2R,3S,4R)- (+)-3,3’,4,4’,7-flavanpentol
2005 Cappelli, Chiara; S., Monti; S., Bronco
A computational study of some electric and magnetic properties of gaseous BF3 and BCl3
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.
A computational study of some electric and magnetic properties of gaseous BF3 and BCl3 (vol 123, artn no 114307, 2005)
2008 Rizzo, A; Cappelli, C; Jansik, B; Jonsson, D; Salek, P; Coriani, S; Agren, H; Wilson, Djd; Helgaker, T; JUNQUERA-HERNANDEZ, Jm; DE MERAS, Amjs; SANCHEZ-MARIN, J
A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: General three-layer model, computational implementation and pilot applications
2013 Lipparini, Filippo; Barone, Vincenzo; Cappelli, Chiara
A General Route to Include Pauli Repulsion and Quantum Dispersion Effects in QM/MM Approaches
2017 Giovannini, Tommaso; Lafiosca, Piero; Cappelli, Chiara
A molecular twist on hydrophobicity
2021 Gomez, S.; Rojas-Valencia, N.; Gomez, S. A.; Cappelli, C.; Merino, G.; Restrepo, A.
A polarizable embedding approach to second harmonic generation (SHG) of molecular systems in aqueous solutions
2018 Giovannini, Tommaso; Ambrosetti, Matteo; Cappelli, Chiara
A polarizable three-layer frozen density embedding/molecular mechanics approach
2021 Egidi, Franco; Angelico, Sara; Lafiosca, Piero; Giovannini, Tommaso; Cappelli, Chiara
A quantum mechanical Polarizable Continuum Model approach to the Kerr effect of pure liquids
2005 Cappelli, Chiara; B., Mennucci; R., Cammi; A., Rizzo
A quantum mechanical polarizable continuum model for the calculation of resonance Raman spectra in condensed phase
2007 Mennucci, B; Cappelli, Chiara; Cammi, R; Tomasi, J.
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–Teller, Anharmonic, and Environmental Effects
2014 Egidi, Franco; Bloino, Julien; Barone, Vincenzo; Cappelli, Chiara
Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach
2022 Lafiosca, P.; Gomez, S.; Giovannini, T.; Cappelli, C.
Absorption spectra in solution with the EOM-CCSD method and a classical polarizable explicit/implicit solvation model
2013 Caricato, M; Lipparini, F; Cappelli, C; Barone, Vincenzo
Absorption spectra of xanthines in aqueous solution: A computational study
2020 Gomez, S.; Giovannini, T.; Cappelli, C.