D. Passerone

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We apply numerical simulations at an all-atom level to investigate the switching mechanism of a [2]catenane, a prototype of a molecular machine. This system is able to switch reversibly between two different stable states, upon external stimuli, with a time scale ranging from microseconds up to milliseconds, well over the typical domain of molecular(More)
Trajectories of duration tau joining two points q(0) and q(1) in the configuration space of a classical system satisfy Hamilton's principle: they are stationary points of the classical action. The second variation (fluctuations) of the action around the stationary point signals whether the latter is or not a minimum and delivers the density in trajectory(More)
We propose a novel theoretical and practical alternative to the Maupertuis functional in the field of molecular dynamics: Tonelli functional. Our aim is to adapt this technique to the study of rare events where the initial and the final state of a system are known and we look for transition paths. We reached it with a rigorous mathematical development of(More)
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