Blar i NTNU Open på forfatter "Giovannini, Tommaso"
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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 ... -
Energy-Based Molecular Orbital Localization in a Specific Spatial Region
Giovannini, Tommaso; Koch, Henrik (Peer reviewed; Journal article, 2020)We present a novel energy-based localization procedure able to localize molecular orbitals into predefined spatial regions. The method is defined in a multiscale framework based on the multilevel Hartree–Fock approach. In ... -
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 ... -
Strong Coupling in Chiral Cavities: Nonperturbative Framework for Enantiomer Discrimination
Riso, Rosario Roberto; Grazioli, Laura; Ronca, Enrico; Giovannini, Tommaso; Koch, Henrik (Peer reviewed; Journal article, 2023)The development of efficient techniques to distinguish mirror images of chiral molecules (enantiomers) is very important in both chemistry and physics. Enantiomers share most molecular properties except, for instance, the ...