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.
Theory and methods for rare events / Bonella, Sara; Ciccotti, Giovanni. - In: THE EUROPEAN PHYSICAL JOURNAL. B, CONDENSED MATTER PHYSICS. - ISSN 1434-6028. - STAMPA. - 85:3(2012), p. 97. [10.1140/epjb/e2012-20366-2]
Theory and methods for rare events
BONELLA, SARA;MELONI, Simone;CICCOTTI, Giovanni
2012
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.File allegati a questo prodotto
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