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    • Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions 

      Di Remigio, Roberto; Giovannini, Tommaso; Ambrosetti, Matteo; Cappelli, Chiara; Frediani, Luca (Journal article; Tidsskriftartikkel; Peer reviewed, 2019-06-05)
      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 cross sections. By virtue of a variational formulation of the quantum/classical polarizable coupling, we are able to exploit an atomic orbital-based quasienergy formalism to ...