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- W3100404362 abstract "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 to the calculation of vertical excitation energies of solvated molecular systems. Excitation energies are defined within two different solvation regimes, i.e., linear response (LR), where the response of the MM portion is adjusted to the QM transition density, and corrected-Linear Response (cLR) in which the MM response is adjusted to the relaxed QM density, thus being able to account for charge equilibration in the excited state. The model, which is specified in terms of three physical parameters (electronegativity, chemical hardness, and polarizability) is applied to vacuo-to-water solvatochromic shifts of aqueous solutions of para-nitroaniline, pyridine, and pyrimidine. The results show a good agreement with their experimental counterparts, thus highlighting the potentialities of this approach." @default.
- W3100404362 created "2020-11-23" @default.
- W3100404362 creator A5019235519 @default.
- W3100404362 creator A5050714149 @default.
- W3100404362 creator A5059997673 @default.
- W3100404362 creator A5060833721 @default.
- W3100404362 creator A5081229473 @default.
- W3100404362 date "2019-11-04" @default.
- W3100404362 modified "2023-10-16" @default.
- W3100404362 title "Electronic transitions for a fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles: Linear and corrected linear response regimes" @default.
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