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We present a general-purpose approach for calculating quantum transport properties of contact–molecule–contact systems, based on nonequilibrium surface Green's function matching. The method is quite general and may be applied to systems described at different levels of accuracy, e.g., tight binding and ab initio. The computer program TARABORD that implements the general formalism is applied to various...
The structural and electronic properties of a molecular wire (polythiophene (PT)) inside a molecular nanotube (cyclodextrin (CD) molecules) have been investigated. It has been found that the configuration of PT in a CD molecular nanotube is a nearly planar structure and the electronic structure of the polymer chains is almost the same as that of the planar conformation of PT in free space. Moreover,...
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