Alessandro Troisi

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Under the assumptions that no two sp 3 carbon atoms are adjacent in the end product of bromination of a fullerene and that the residual π system is a closed shell, graph theory predicts maximum stoichiometries C 60 Br 24 , C 70 Br 26 , C 76 Br 28 , C 84 Br 32 and rules out all but 58 of the ~10 23 addition patterns conceivable for these molecules.
Much current experimental research on transport in molecular junctions focuses on finite voltages, where substantial polarization-induced nonlinearities may result in technologically relevant device-type responses. Because molecules have strong polarization responses to changing charge state or external field, molecules isolated between electrodes can show(More)
A new approach for the design of a molecular rectifier is proposed. Using a simple model, we have shown that conformational changes induced by the electric field may lead to a rectifying junction. The simplest possible rectifier of this kind presents two almost isoenergetic conformations, with different conductances and dipole moments. A simple equation(More)
Using inelastic electron tunneling spectroscopy (IETS) to measure the vibronic structure of nonequilibrium molecular transport, aided by a quantitative interpretation scheme based on Green's function-density functional theory methods, we are able to characterize the actual pathways that the electrons traverse when moving through a molecule in a molecular(More)
(2015) Charge dynamics in organic photovoltaic materials : interplay between quantum diffusion and quantum relaxation. Copyright and reuse: The Warwick Research Archive Portal (WRAP) makes this work by researchers of the University of Warwick available open access under the following conditions. Copyright © and all moral rights to the version of the paper(More)
We propose an expression of the hopping rate between localized states in semiconducting disordered polymers that contain the most used rates in the literature as special cases. We stress that these rates cannot be obtained directly from electron transfer rate theories as it is not possible to define diabatic localized states if the localization is caused by(More)
We show that the excitonic coupling in molecular crystals undergoes a very large fluctuation at room temperature as a result of the combined thermal motions of the nuclei. This observation dramatically affects the description of exciton transport in organic crystals and any other phenomenon (like singlet fission or exciton dissociation) that originates from(More)
Thermal vibrations and the dynamic disorder they create can detrimentally affect the transport properties of van der Waals bonded molecular semiconductors. The low-energy nature of these vibrations makes it difficult to access them experimentally, which is why we still lack clear molecular design rules to control and reduce dynamic disorder. In this study(More)
In this paper, we present a diabatization scheme to compute the excitonic couplings between an arbitrary number of states in molecular pairs. The method is based on an algebraic procedure to find the diabatic states with a desired property as close as possible to that of some reference states. In common with other diabatization schemes, this method captures(More)