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Royal Society of Chemistry, RSC Advances, 112(6), p. 110642-110655, 2016

DOI: 10.1039/c6ra22736h

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On the effects of the basis set superposition error on the change of QTAIM charges in adduct formation. Application to complexes between morphine and cocaine and their main metabolites

Journal article published in 2016 by David A. Rincón, M. Natália D. S. Cordeiro ORCID, Ricardo A. Mosquera
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

QTAIM atomic properties variation upon interaction is analyzed by: (i) deformation; (ii) BSSE estimated by counterpoise method; and (iii) binding.