Blar i NTNU Open på forfatter "Grazioli, Laura"
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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 ... -
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 ...