Browsing NTNU Open by Author "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 ...
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 ...