Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects.

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Authors: Giovannini, Tommaso; Lafiosca, Piero; Chandramouli, Balasubramanian; Barone, Vincenzo; Cappelli, Chiara

Journal title: The Journal of Chemical Physics

Journal number: 13

Journal publisher: American Institute of Physics

Published year: 2019

DOI identifier: 10.1063/1.5080810

ISSN: 0021-9606