| 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 |
| 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 |
| 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 |
| Do we really need quantum mechanics to describe plasmonic properties of metal nanostructures? T Giovannini, L Bonatti, P Lafiosca, L Nicoli, M Castagnola, PG Illobre, ... ACS photonics 9 (9), 3025-3034, 2022 | 14 | 2022 |
| Going Beyond the Limits of Classical Atomistic Modeling of Plasmonic Nanostructures P Lafiosca, T Giovannini, M Benzi, C Cappelli The Journal of Physical Chemistry C 125 (43), 23848-23863, 2021 | 13* | 2021 |
| A polarizable three-layer frozen density embedding/molecular mechanics approach F Egidi, S Angelico, P Lafiosca, T Giovannini, C Cappelli The Journal of Chemical Physics 154 (16), 2021 | 9 | 2021 |
| Qm/classical modeling of surface enhanced Raman scattering based on atomistic electromagnetic models P Lafiosca, L Nicoli, L Bonatti, T Giovannini, S Corni, C Cappelli Journal of Chemical Theory and Computation 19 (12), 3616-3633, 2023 | 8 | 2023 |
| Absorption properties of large complex molecular systems: the DFTB/fluctuating charge approach P Lafiosca, S Gómez, T Giovannini, C Cappelli Journal of Chemical Theory and Computation 18 (3), 1765-1779, 2022 | 8 | 2022 |
| ADF 2022.1, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, 2022 EJ Baerends, T Ziegler, A Atkins, J Autschbach, O Baseggio, D Bashford, ... | 8 | |
| Uv-resonance Raman spectra of systems in complex environments: A multiscale modeling applied to doxorubicin intercalated into dna S Gómez, P Lafiosca, F Egidi, T Giovannini, C Cappelli Journal of Chemical Information and Modeling 63 (4), 1208-1217, 2023 | 4 | 2023 |
| Effective fully polarizable QM/MM approaches to compute Raman and Raman Optical Activity spectra in aqueous solution C Sepali, P Lafiosca, S Gómez, T Giovannini, C Cappelli Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 305, 123485, 2024 | 1 | 2024 |
| Fully atomistic modeling of plasmonic bimetallic nanoparticles: nanoalloys and core-shell systems L Nicoli, P Lafiosca, P Grobas Illobre, L Bonatti, T Giovannini, C Cappelli Frontiers in Photonics 4, 1199598, 2023 | 1 | 2023 |
| Multiscale Frozen Density Embedding/Molecular Mechanics Approach for Simulating Magnetic Response Properties of Solvated Systems P Lafiosca, F Rossi, F Egidi, T Giovannini, C Cappelli Journal of Chemical Theory and Computation 20 (1), 266-279, 2023 | | 2023 |
| Effective yet Reliable Computation of EPR Spectra in Solution by a QM/MM Approach: Interplay between Electrostatics and Non-electrostatic Effects C Cappelli, B Chandramouli, T Giovannini, P Lafiosca, V Barone American Institute of Physics, 2019 | | 2019 |
Tommaso GiovanniniScuola Normale SuperioreEmail verificata su sns.it
