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Celis Gil, J.A. (author)Molecular devices are planned as alternative solutions for heat dissipation problems and reliable fabrication of nano-scale devices. However, it also opens up possibilities of combining many other degrees of freedom into functional device design. While they introduce interesting opportunities for study, they also demand a versatile, scalable...doctoral thesis 2017
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Verzijl, C.J.O. (author)In this dissertation we discuss ab initio studies of quantum transport through single-molecule devices, using a combination of techniques from quantum chemistry and many-body physics. The molecular transport calculations discussed here are based on the "DFT+NEGF" approach to molecular transport. We first outline the density functional theory ...doctoral thesis 2012