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15 p, 9.5 MB Addressing the Environment Electrostatic Effect on Ballistic Electron Transport in Large Systems : A QM/MM-NEGF Approach / Feliciano, Gustavo T. (Universidade Estadual Paulista (Brasil)) ; Sanz Navarro, Carlos (Institut Català de Nanociència i Nanotecnologia) ; Coutinho-Neto, Mauricio Domingues (Universidade Federal do ABC (Brasil)) ; Ordejon, Pablo (Institut Català de Nanociència i Nanotecnologia) ; Scheicher, Ralph H. (Uppsala University) ; Reily Rocha, Alexandre (Universidade Estadual Paulista (Brasil))
The effects of the environment in nanoscopic materials can play a crucial role in device design. Particularly in biosensors, where the system is usually embedded in a solution, water and ions have to be taken into consideration in atomistic simulations of electronic transport for a realistic description of the system. [...]
2018 - 10.1021/acs.jpcb.7b03475
Journal of physical chemistry B, Vol. 122, Núm. 2 (January 2018) , p. 485-492  
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