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Subject: Computer Simulation × WGL Institute: MBI ×

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Now showing 1 - 2 of 2
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    Competition between excited state proton and OH- transport via a short water wire: Solvent effects open the gate
    (London [u.a.] : Royal Society of Chemistry, 2014) Bekçioǧlu, G.; Allolio, C.; Ekimova, M.; Nibbering, E.T.J.; Sebastiani, D.
    We investigate the acid-base proton exchange reaction in a microsolvated bifunctional chromophore by means of quantum chemical calculations. The UV/vis spectroscopy shows that equilibrium of the keto-and enol-forms in the electronic ground state is shifted to the keto conformation in the excited state. A previously unknown mechanism involving a hydroxide ion transport along a short water wire is characterized energetically, which turns out to be competitive with the commonly assumed proton transport. Both mechanisms are shown to have a concerted character, as opposed to a step-wise mechanism. The alternative mechanism of a hydrogen atom transport is critically examined, and evidence for strong solvent dependence is presented. Specifically, we observe electrostatic destabilization of the corresponding πσ* state by the aqueous solvent. As a consequence, no conical intersections are found along the reaction pathway.
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    Nonlinearly-enhanced energy transport in many dimensional quantum chaos
    (London : Nature Publishing Group, 2013) Brambila, D.S.; Fratalocchi, A.
    By employing a nonlinear quantum kicked rotor model, we investigate the transport of energy in multidimensional quantum chaos. This problem has profound implications in many fields of science ranging from Anderson localization to time reversal of classical and quantum waves. We begin our analysis with a series of parallel numerical simulations, whose results show an unexpected and anomalous behavior. We tackle the problem by a fully analytical approach characterized by Lie groups and solitons theory, demonstrating the existence of a universal, nonlinearly-enhanced diffusion of the energy in the system, which is entirely sustained by soliton waves. Numerical simulations, performed with different models, show a perfect agreement with universal predictions. A realistic experiment is discussed in two dimensional dipolar Bose-Einstein-Condensates (BEC). Besides the obvious implications at the fundamental level, our results show that solitons can form the building block for the realization of new systems for the enhanced transport of matter.