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- W2929137883 abstract "In this paper, we have extended to the calculation of hyperfine coupling constants, the model recently proposed by some of the present authors [Giovannini et al., J. Chem. Theory Comput. 13, 4854–4870 (2017)] to include Pauli repulsion and dispersion effects in Quantum Mechanical/Molecular Mechanics (QM/MM) approaches. The peculiarity of the proposed approach stands in the fact that repulsion/dispersion contributions are explicitly introduced in the QM Hamiltonian. Therefore, such terms not only enter the evaluation of energetic properties but also propagate to molecular properties and spectra. A novel parametrization of the electrostatic fluctuating charge force field has been developed, thus allowing a quantitative reproduction of reference QM interaction energies. Such a parametrization has been then tested against the prediction of EPR parameters of prototypical nitroxide radicals in aqueous solutions." @default.
- W2929137883 created "2019-04-11" @default.
- W2929137883 creator A5037244290 @default.
- W2929137883 creator A5055726071 @default.
- W2929137883 creator A5060833721 @default.
- W2929137883 creator A5081229473 @default.
- W2929137883 creator A5083221636 @default.
- W2929137883 date "2019-03-25" @default.
- W2929137883 modified "2023-10-16" @default.
- W2929137883 title "Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects" @default.
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