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Theory and methods for rare events

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Abstract

This paper reviews the transition path theory (TPT) for activated events and summarizes a set of methods and algorithms to compute all relevant quantities of this theory: free energy, rate and mechanism of the event. We provide a set of examples to illustrate the applicability of the methods to problems in chemistry, biophysics and material science.

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Authors and Affiliations

  1. Dipartimento di Fisica and CNISM, Università La Sapienza, P.le A. Moro 2, 00185, Rome, Italy

    S. Bonella & G. Ciccotti

  2. School of Physics, Room 302 EMSC-UCD, University College Dublin, Belfield, 4 Dublin, Ireland

    S. Meloni

  3. CASPUR, Consorzio per le Applicazioni del Supercalcolo Per Università e Ricerca, via dei Tizii 6, 00185, Roma, Italy

    S. Meloni

  4. School of Physics, Room 302B EMSC-UCD, University College Dublin, Belfield, 4 Dublin, Ireland

    G. Ciccotti

Authors
  1. S. Bonella
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  2. S. Meloni
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  3. G. Ciccotti
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Corresponding authors

Correspondence to S. Bonella or S. Meloni.

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Bonella, S., Meloni, S. & Ciccotti, G. Theory and methods for rare events. Eur. Phys. J. B 85, 97 (2012). https://doi.org/10.1140/epjb/e2012-20366-2

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  • DOI: https://doi.org/10.1140/epjb/e2012-20366-2

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