Addressing the Environment Electrostatic Effect on Ballistic Electron Transport in Large Systems: A QM/MM-NEGF Approach

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Authors: Gustavo T. Feliciano, Carlos Sanz-Navarro, Mauricio Domingues Coutinho-Neto, Pablo Ordejón, Ralph H. Scheicher, Alexandre Reily Rocha

Journal title: The Journal of Physical Chemistry B

Journal number: 122/2

Journal publisher: American Chemical Society

Published year: 2017

Published pages: 485-492

DOI identifier: 10.1021/acs.jpcb.7b03475

ISSN: 1520-6106