Sfoglia per Autore
Stereoelectronic, Vibrational, and Environmental Contributions to Polarizabilities of Large Molecular Systems: A Feasible Anharmonic Protocol
2014 Egidi, Franco; Giovannini, Tommaso; Piccardo, Matteo; Bloino, Julien; Cappelli, Chiara; Barone, Vincenzo
An Effective Fully Polarizable QM/MM Approach to Model Vibrational Circular Dichroism Spectra of Systems in Aqueous Solutions
2016 Giovannini, Tommaso; Olszowka, Marta; Cappelli, Chiara
Can the Resonance Raman Optical Activity Spectrum Display Sign Alternation?
2016 Vidal, Luciano N; Giovannini, Tommaso; Cappelli, Chiara
Understanding the interplay between the solvent and nuclear rearrangements in the negative solvatochromism of a push-pull flexible quinolinium cation
2017 Cannelli, Oliviero; Giovannini, Tommaso; Baiardi, Alberto; Carlotti, Benedetta; Elisei, Fausto; Cappelli, Chiara
A General Route to Include Pauli Repulsion and Quantum Dispersion Effects in QM/MM Approaches
2017 Giovannini, Tommaso; Lafiosca, Piero; Cappelli, Chiara
Polarizable Embedding Approach for the Analytical Calculation of Raman and Raman Optical Activity Spectra of Solvated Systems
2017 Giovannini, Tommaso; Olszowka, MARTA KINGA; Egidi, Franco; Cheeseman, James R; Scalmani, Giovanni; 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
A polarizable embedding approach to second harmonic generation (SHG) of molecular systems in aqueous solutions
2018 Giovannini, Tommaso; Ambrosetti, Matteo; Cappelli, Chiara
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
Evaluation of Hyperpolarizability from the Solvatochromic Method: Thiophene Containing Push–Pull Cationic Dyes as a Case Study
2018 Carlotti, Benedetta; Cesaretti, Alessio; Cannelli, Oliviero; Giovannini, Tommaso; Cappelli, Chiara; Bonaccorso, Carmela; Fortuna, Cosimo G.; Elisei, Fausto; Spalletti, Anna
Polarizable QM/MM Approach with Fluctuating Charges and Fluctuating Dipoles: the QM/FQFμ model
2019 Giovannini, Tommaso; Puglisi, Alessandra; Ambrosetti, Matteo; Cappelli, Chiara
Electronic transitions for a fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles: Linear and corrected linear response regimes
2019 Giovannini, Tommaso; Riso, Rosario Roberto; Ambrosetti, Matteo; Puglisi, Alessandra; 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
Quantum Confinement Effects on Solvatochromic Shifts of Molecular Solutes
2019 Giovannini, T.; Ambrosetti, M.; Cappelli, C.
Interplay between conformational and solvent effects in UV-visible absorption spectra: curcumin tautomers as a case study
2019 Puglisi, Alessandra; Giovannini, Tommaso; Antonov, Liudmil; 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
Calculation of IR Spectra with a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles
2019 Giovannini, T.; Grazioli, Laura; Ambrosetti, M.; Cappelli, C.
Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions
2019 Di Remigio, Roberto; Giovannini, Tommaso; Ambrosetti, Matteo; Cappelli, Chiara; Frediani, Luca
A Classical Picture of Subnanometer Junctions: an Atomistic Drude Approach to Nanoplasmonics
2019 Giovannini, Tommaso; Rosa, Marta; Corni, Stefano; Cappelli, Chiara
Development of fully atomistic approaches to model response properties of complex systems
2019 Giovannini, Tommaso
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