Juan-Carlos Sancho-García

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The difference between the length of the central carbon-carbon bond and that of the adjacent flanked double bonds in polymers such as polyacetylene is closely related to their electronic properties and plays a central role in their conductivity upon doping. Simple as it seems, this bond length alternation (BLA) is a difficult test for many theoretical(More)
Predicting accurate bond length alternations (BLAs) in long conjugated oligomers has been a significant challenge for electronic-structure methods for many decades, made particularly important by the close relationships between BLA and the rich optoelectronic properties of π-delocalized systems. Here, we test the accuracy of recently developed, and(More)
We report a detailed quantum-chemical characterization of the electronic and optical properties of polyfluorene chains and compare them to those in copolymers containing alternating fluorene and benzothiadiazole or ethylenedioxythiophene units. The introduction of the comonomer can strongly modify the excitonic properties as well as the efficiency of(More)
We propose a practical way to overcome the ubiquitous problem of the overestimation of the zero-bias and zero-temperature conductance, which is associated with the use of local approximations to the exchange-correlation functional in density-functional theory when applied to quantum transport. This is done through partial substitution of the local exchange(More)
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