Theory and methods for rare events

Colloquium

DOI: 10.1140/epjb/e2012-20366-2

Cite this article as:
Bonella, S., Meloni, S. & Ciccotti, G. Eur. Phys. J. B (2012) 85: 97. doi:10.1140/epjb/e2012-20366-2

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.

Keywords

Computational Methods 

Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2012

Authors and Affiliations

  1. 1.Dipartimento di Fisica and CNISMUniversità La SapienzaRomeItaly
  2. 2.School of Physics, Room 302 EMSC-UCDUniversity College Dublin4 DublinIreland
  3. 3.CASPUR, Consorzio per le Applicazioni del Supercalcolo Per Università e RicercaRomaItaly
  4. 4.School of Physics, Room 302B EMSC-UCDUniversity College Dublin4 DublinIreland

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