Published in
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 
,
Daniel S. Levine ,
Matthias Loipersberger ,
Paul R. Horn,
Martin Head-Gordon
,
Daniel S. Levine ,
Matthias Loipersberger ,
Paul R. Horn,
Martin Head-Gordon
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Abstract
Proper treatment of intermolecular complexes formed by radicals and closed-shell molecules in energy decomposition analysis of DFT calculations.