Blar i Institutt for kjemi på forfatter "Cappelli, Chiara"
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Calculation of IR Spectra with a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles
Giovannini, Tommaso; Grazioli, Laura; Ambrosetti, Matteo; Cappelli, Chiara (Journal article; Peer reviewed, 2019)The fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles, named QM/FQFμ (J. Chem. Theory Comput.2019, 15, 2233–2245), is extended to the evaluation of nuclear gradients and the calculation ... -
Electronic transitions for a fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles: Linear and corrected linear response regimes
Giovannini, Tommaso; Riso, Rosario Roberto; Ambrosetti, Matteo; Puglisi, Alessandra; Cappelli, Chiara (Journal article; Peer reviewed, 2019)The fully polarizable Quantum Mechanics/Molecular Mechanics (QM/MM) approach based on fluctuating charges and fluctuating dipoles, named QM/FQFμ [T. Giovannini et al., J. Chem. Theory Comput. 15, 2233 (2019)], is extended ... -
Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions
Di Remigio, Roberto; Giovannini, Tommaso; Ambrosetti, Matteo; Cappelli, Chiara; Frediani, Luca (Peer reviewed; Journal article, 2019)We present the extension of the quantum/classical polarizable fluctuating charge model to the calculation of single residues of quadratic response functions, as required for the computational modeling of two-photon absorption ... -
Plasmonic Resonances of Metal Nanoparticles: Atomistic vs. Continuum Approaches
Bonatti, Luca; Gil, Gabriel; Giovannini, Tommaso; Corni, Stefano; Cappelli, Chiara (Peer reviewed; Journal article, 2020)The fully atomistic model, ωFQ, based on textbook concepts (Drude theory, electrostatics, quantum tunneling) and recently developed by some of the present authors in Nanoscale, 11, 6004-6015 is applied to the calculation ... -
Quantum Confinement Effects on Solvatochromic Shifts of Molecular Solutes
Giovannini, Tommaso; Ambrosetti, Matteo; Cappelli, Chiara (Journal article; Peer reviewed, 2019)We demonstrate the pivotal role of quantum mechanics density confinement effects on solvatochromic shifts. In particular, by resorting to a quantum mechanics/molecular mechanics (QM/MM) approach capable of accounting for ... -
Simulating absorption spectra of flavonoids in aqueous solution: A polarizable QM/MM study
Skoko, Sulejman; Ambrosetti, Matteo; Giovannini, Tommaso; Cappelli, Chiara (Journal article; Peer reviewed, 2020)We present a detailed computational study of the UV/Vis spectra of four relevant flavonoids in aqueous solution, namely luteolin, kaempferol, quercetin, and myricetin. The absorption spectra are simulated by exploiting a ...