Modeling adsorption of brominated, chlorinated and mixed bromo/chloro-dibenzo-p-dioxins on C60 fullerene using Nano-QSPR

Piotr Urbaszek, Agnieszka Gajewicz, Celina Sikorska, Maciej Haranczyk and Tomasz Puzyn

Beilstein J. Nanotechnol. 2017, 8, 752–761. doi:10.3762/bjnano.8.78

Supporting Information

Supporting Information File 1: Adsorption of dibenzo-p-dioxins on the surface of C60 fullerenes and calculations and QSPR predictions of the influence of halogenation.
Details about the molecular descriptor calculation method, the usage of the Kennard–Stone algorithm, and quantum mechanical calculations can be found in this file. Also, details about the development of the Nano-QSPR model and its statistical characterization are described. Predicted adsorption energies for all chlorinated and/or brominated dibenzo-p-dioxin congeners are provided for training and validation sets and for the prediction set.
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Picture with graphical abstract, title and authors for social media postings and presentations.

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