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An efficient grid-based scheme to compute QTAIM atomic properties without explicit calculation of zero-flux surfaces

Juan I. Rodríguez, Andreas M. Köster, Paul W. Ayers, Ana Santos-Valle, Alberto Vela, Gabriel Merino. An efficient grid-based scheme to compute QTAIM atomic properties without explicit calculation of zero-flux surfaces. Journal of Computational Chemistry, 30(7):1082-1092, 2009. [doi]

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