Sfoglia per Autore
A General Route to Include Pauli Repulsion and Quantum Dispersion Effects in QM/MM Approaches
2017 Giovannini, Tommaso; Lafiosca, Piero; Cappelli, Chiara
Effective Computational Route to Vibrational Optical Activity Spectra of Chiral Molecules in Aqueous Solution
2018 Giovannini, Tommaso; Del Frate, Gianluca; Lafiosca, Piero; Cappelli, Chiara
Simulating vertical excitation energies of solvated dyes: From continuum to polarizable discrete modeling
2019 Giovannini, Tommaso; Macchiagodena, Marina; Ambrosetti, Matteo; Puglisi, Alessandra; Lafiosca, Piero; Lo Gerfo, Giulia; Egidi, Franco; Cappelli, Chiara
Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects
2019 Giovannini, Tommaso; Lafiosca, Piero; Chandramouli, Balasubramanian; Barone, Vincenzo; Cappelli, Chiara
Effective yet Reliable Computation of EPR Spectra in Solution by a QM/MM Approach: Interplay between Electrostatics and Non-electrostatic Effects
2019 Cappelli, Chiara; Chandramouli, Balasubramanian; Giovannini, Tommaso; Lafiosca, Piero; Barone, Vincenzo
A polarizable three-layer frozen density embedding/molecular mechanics approach
2021 Egidi, Franco; Angelico, Sara; Lafiosca, Piero; Giovannini, Tommaso; Cappelli, Chiara
Going Beyond the Limits of Classical Atomistic Modeling of Plasmonic Nanostructures
2021 Lafiosca, Piero; Giovannini, Tommaso; Benzi, Michele; Cappelli, Chiara
Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach
2022 Lafiosca, P.; Gomez, S.; Giovannini, T.; Cappelli, C.
Do We Really Need Quantum Mechanics to Describe Plasmonic Properties of Metal Nanostructures?
2022 Giovannini, T.; Bonatti, L.; Lafiosca, P.; Nicoli, L.; Castagnola, M.; Illobre, P. G.; Corni, S.; Cappelli, C.
Fully Atomistic Modeling of Plasmonic Bimetallic Nanoparticles: Nanoalloys and Core-Shell Systems
2023 Nicoli, Luca; Lafiosca, Piero; Grobas Illobre, Pablo; Bonatti, Luca; Giovannini, Tommaso; Cappelli, Chiara
QM/Classical Modeling of Surface Enhanced Raman Scattering Based on Atomistic Electromagnetic Models
2023 Lafiosca, Piero; Nicoli, Luca; Bonatti, Luca; Giovannini, Tommaso; Corni, Stefano; Cappelli, Chiara
UV-Resonance Raman Spectra of Systems in Complex Environments: A Multiscale Modeling Applied to Doxorubicin Intercalated into DNA
2023 Gómez, Sara; Lafiosca, Piero; Egidi, Franco; Giovannini, Tommaso; Cappelli, Chiara
Correction to “Going Beyond the Limits of Classical Atomistic Modeling of Plasmonic Nanostructures”
2023 Lafiosca, Piero; Giovannini, Tommaso; Benzi, Michele; Cappelli, Chiara
Effective fully polarizable QM/MM approaches to compute Raman and Raman Optical Activity spectra in aqueous solution
2023 Sepali, Chiara; Lafiosca, Piero; Gómez, Sara; Giovannini, Tommaso; Cappelli, Chiara
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