Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 2(23), p. 928-943, 2021
DOI: 10.1039/d0cp05852a
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A Non-Perturbative Pairwise-Additive Analysis of Charge Transfer Contributions to Intermolecular Interaction Energies
Journal article published in 2020 by
Srimukh Prasad Veccham 
,
Joonho Lee ,
Yuezhi Mao ,
Paul R. Horn,
Martin Head-Gordon
,
Joonho Lee ,
Yuezhi Mao ,
Paul R. Horn,
Martin Head-Gordon
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Abstract
A non-perturbative scheme for complete decomposition of energy and charge associated with charge transfer interaction into pairwise additive components.