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Volume 195, 2016
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Direct generation of loop-erased transition paths in non-equilibrium reactions

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Abstract

A computational procedure is proposed to generate directly loop-erased transition paths in the context of non-equilibrium reactions, i.e. reactions that occur in systems whose dynamics is not in detailed balance. The procedure builds on results from Transition Path Theory (TPT), and it avoids altogether the need to generate reactive trajectories, either by brute-force calculations or using importance sampling schemes such as Transition Path Sampling (TPS). This is computationally advantageous since these reactive trajectories can themselves be very long and intricate in complex reactions. The loop-erased transition paths, on the other hand, are shorter and simpler because, by construction, they are pruned of all the detours typical reactive trajectories make and contain only their productive pieces that carry the effective current of the reaction. As a result they give direct access to the reaction rate and mechanism.

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Publication details

The article was received on 20 Jun 2016, accepted on 21 Jul 2016 and first published on 21 Jul 2016


Article type: Paper
DOI: 10.1039/C6FD00149A
Citation: Faraday Discuss., 2016,195, 443-468
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    Direct generation of loop-erased transition paths in non-equilibrium reactions

    R. Banisch and E. Vanden-Eijnden, Faraday Discuss., 2016, 195, 443
    DOI: 10.1039/C6FD00149A

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