Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron densityElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02110k

An electron density (ED)-based methodology is developed for the automatic identification of intermolecular interactions using pro-molecular density. The expression of the ED gradient in terms of atomic components furnishes the basis for the Independent Gradient Model (IGM). This model leads to a den...

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Hauptverfasser:	Lefebvre, Corentin, Rubez, Gaëtan, Khartabil, Hassan, Boisson, Jean-Charles, Contreras-García, Julia, Hénon, Eric
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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