| eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods SD Folkestad, EF Kjønstad, RH Myhre, JH Andersen, A Balbi, S Coriani, ... The Journal of Chemical Physics 152 (18), 2020 | 88 | 2020 |
| A general route to include Pauli repulsion and quantum dispersion effects in QM/MM approaches T Giovannini, P Lafiosca, C Cappelli Journal of Chemical Theory and Computation 13 (10), 4854-4870, 2017 | 69 | 2017 |
| Molecular spectroscopy of aqueous solutions: a theoretical perspective T Giovannini, F Egidi, C Cappelli Chemical Society Reviews 49 (16), 5664-5677, 2020 | 63 | 2020 |
| Polarizable QM/MM approach with fluctuating charges and fluctuating dipoles: the QM/FQFμ model T Giovannini, A Puglisi, M Ambrosetti, C Cappelli Journal of chemical theory and computation 15 (4), 2233-2245, 2019 | 63 | 2019 |
| Effective fully polarizable QM/MM approach to model vibrational circular dichroism spectra of systems in aqueous solution T Giovannini, M Olszowka, C Cappelli Journal of Chemical Theory and Computation 12 (11), 5483-5492, 2016 | 61 | 2016 |
| Interplay between conformational and solvent effects in UV-visible absorption spectra: Curcumin tautomers as a case study A Puglisi, T Giovannini, L Antonov, C Cappelli Physical Chemistry Chemical Physics 21 (28), 15504-15514, 2019 | 53 | 2019 |
| Effective computational route towards vibrational optical activity spectra of chiral molecules in aqueous solution T Giovannini, G Del Frate, P Lafiosca, C Cappelli Physical Chemistry Chemical Physics 20 (14), 9181-9197, 2018 | 51 | 2018 |
| Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects T Giovannini, P Lafiosca, B Chandramouli, V Barone, C Cappelli The Journal of Chemical Physics 150 (12), 2019 | 45 | 2019 |
| Electronic transitions for a fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles: Linear and corrected linear response regimes T Giovannini, RR Riso, M Ambrosetti, A Puglisi, C Cappelli The Journal of Chemical Physics 151 (17), 174104, 2019 | 44 | 2019 |
| Simulating vertical excitation energies of solvated dyes: From continuum to polarizable discrete modeling T Giovannini, M Macchiagodena, M Ambrosetti, A Puglisi, P Lafiosca, ... International Journal of Quantum Chemistry 119 (1), e25684, 2019 | 43 | 2019 |
| Polarizable embedding approach for the analytical calculation of Raman and Raman optical activity spectra of solvated systems T Giovannini, M Olszowka, F Egidi, JR Cheeseman, G Scalmani, ... Journal of Chemical Theory and Computation 13 (9), 4421-4435, 2017 | 43 | 2017 |
| Strong coupling between localized surface plasmons and molecules by coupled cluster theory J Fregoni, TS Haugland, S Pipolo, T Giovannini, H Koch, S Corni Nano Letters 21 (15), 6664-6670, 2021 | 40 | 2021 |
| Stereoelectronic, vibrational, and environmental contributions to polarizabilities of large molecular systems: A feasible anharmonic protocol F Egidi, T Giovannini, M Piccardo, J Bloino, C Cappelli, V Barone Journal of chemical theory and computation 10 (6), 2456-2464, 2014 | 39 | 2014 |
| Calculation of ir spectra with a fully polarizable qm/mm approach based on fluctuating charges and fluctuating dipoles T Giovannini, L Grazioli, M Ambrosetti, C Cappelli Journal of chemical theory and computation 15 (10), 5495-5507, 2019 | 38 | 2019 |
| Quantum confinement effects on solvatochromic shifts of molecular solutes T Giovannini, M Ambrosetti, C Cappelli The journal of physical chemistry letters 10 (19), 5823-5829, 2019 | 35 | 2019 |
| A combined experimental and theoretical study of optical rotatory dispersion for (R)-glycidyl methyl ether in aqueous solution F Egidi, T Giovannini, G Del Frate, PM Lemler, PH Vaccaro, C Cappelli Physical Chemistry Chemical Physics 21 (7), 3644-3655, 2019 | 35 | 2019 |
| Evaluation of hyperpolarizability from the solvatochromic method: Thiophene containing push–pull cationic dyes as a case study B Carlotti, A Cesaretti, O Cannelli, T Giovannini, C Cappelli, ... The Journal of Physical Chemistry C 122 (4), 2285-2296, 2018 | 35 | 2018 |
| Theory and algorithms for chiroptical properties and spectroscopies of aqueous systems T Giovannini, F Egidi, C Cappelli Physical Chemistry Chemical Physics 22 (40), 22864-22879, 2020 | 32 | 2020 |
| A classical picture of subnanometer junctions: an atomistic Drude approach to nanoplasmonics T Giovannini, M Rosa, S Corni, C Cappelli Nanoscale 11 (13), 6004-6015, 2019 | 32 | 2019 |
| A polarizable embedding approach to second harmonic generation (SHG) of molecular systems in aqueous solutions T Giovannini, M Ambrosetti, C Cappelli Theoretical Chemistry Accounts 137 (6), 74, 2018 | 31 | 2018 |
Chiara CappelliScuola Normale SuperioreEmail verificata su sns.it
