Calibrating TDDFT Calculations of the X-ray Emission Spectrum of Liquid Water: The Effects of Hartree–Fock Exchange

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Authors: Thomas Fransson; Lars G. M. Pettersson

Journal title: Journal of Chemical Theory and Computation

Journal publisher: American Chemical Society

Published year: 2023

Published pages: 7333–7342

DOI identifier: 10.1021/acs.jctc.3c00728

ISSN: 1549-9626