Alessandro Troisi

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Using classical molecular dynamics simulations and quantum chemical calculations, the structure and charge-transfer parameters in crystalline poly(3-hexylthiophene) (P3HT) are investigated. The changes in polymer structure with temperature are studied and, by performing DFT calculations on configurations found from MD, the changes in the charge-transfer(More)
We propose that the electron transport in crystalline organic semiconductors at room temperature (RT) is neither polaronic nor a combination of thermally activated hopping and polaronic transport, as previously thought. Thermal molecular motions cause large fluctuations in the intermolecular transfer integrals that, in turn, localize the charge carrier.(More)
In six German Shepherds dogs, GnRH agonist implants (Deslorelin) were inserted subcutaneously one month after histological confirmation of benign prostatic hyperplasia (BPH). Prostatic volume (PV), characteristics of ejaculate, serum testosterone concentrations and Doppler parameters of prostatic and subcapsular arteries were detected at different time(More)
The present study examines the relationship between reproductive and seminal characteristic with blood flow supply of the testis in male dogs by means of Doppler ultrasonography. Five male dogs were subject to a clinical examination, blood sampling, B-Mode and Doppler ultrasonography of the testis, semen evaluation at collections and after storage at 4°C(More)
The band structure of the four known polymorphs of pentacene is computed from first principles using the accurate molecular orbitals of the isolated molecule as the basis for the calculation of the crystalline orbitals. The computed bands are remarkably different for each polymorph, but their diversity can be easily rationalized using a simple analytical(More)
Agent-based modeling is a technique currently used to simulate complex systems in computer science and social science. Here, we propose its application to the problem of molecular self-assembly. A system is allowed to evolve from a separated to an aggregated state following a combination of stochastic, deterministic, and adaptive rules. We consider the(More)
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)
The theories developed since the fifties to describe charge transport in molecular crystals proved to be inadequate for the most promising classes of high mobility molecular semiconductors identified in the recent years, including for example pentacene and rubrene. After reviewing at an elementary level the classical theories, which still provide the(More)
Benzothiadiazines differently substituted at the sulfonamidic nitrogen atom, at the stereogenic carbon atom and at the anilinic nitrogen atom have been synthesized and fully characterized. Enantioseparation of these compounds has revealed rapid on-column enantiomerization. The recently developed software DCXplorer has been successfully applied to calculate(More)
It is normally assumed that electrons and holes in organic solar cells are generated by the dissociation of excitons at the interface between donor and acceptor materials in strongly bound hole-electron pairs. We show in this contribution that excitons can dissociate tens of angstroms away from the interface and generate partially separated electrons and(More)