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Theory and methods for rare events |
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| Authors: | S. Bonella S. Meloni G. Ciccotti |
| Affiliation: | 1. Dipartimento di Fisica and CNISM, Universit?? La Sapienza, P.le A. Moro 2, 00185, Rome, Italy 2. School of Physics, Room 302 EMSC-UCD, University College Dublin, Belfield, 4 Dublin, Ireland 3. CASPUR, Consorzio per le Applicazioni del Supercalcolo Per Universit?? e Ricerca, via dei Tizii 6, 00185, Roma, Italy 4. School of Physics, Room 302B EMSC-UCD, University College Dublin, Belfield, 4 Dublin, Ireland |
| 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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