Blar i NTNU Open på forfatter "Puglisi, Alessandra"
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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 ...