First-Principles Calculation of 1 H NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and Dynamics

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Authors: Abril C. Castro, David Balcells, Michal Repisky, Trygve Helgaker, Michele Cascella

Journal title: Inorganic Chemistry

Journal number: 59/23

Journal publisher: American Chemical Society

Published year: 2020

Published pages: 17509-17518

DOI identifier: 10.1021/acs.inorgchem.0c02753

ISSN: 0020-1669