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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 23(22), p. 12867-12885, 2020

DOI: 10.1039/d0cp01933j

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Probing radical–molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitals

Journal article published in 2020 by Yuezhi Mao ORCID, Daniel S. Levine ORCID, Matthias Loipersberger ORCID, Paul R. Horn, Martin Head-Gordon ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

Proper treatment of intermolecular complexes formed by radicals and closed-shell molecules in energy decomposition analysis of DFT calculations.