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Transition path sampling and the calculation of rate constants (1998)

Dellago, Christoph ; Bolhuis, Peter G. ; Csajka, Félix S. ; [et al.]

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 108 (1998), S. 1964-1977

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: We have developed a method to study transition pathways for rare events in complex systems. The method can be used to determine rate constants for transitions between stable states by turning the calculation of reactive flux correlation functions into the computation of an isomorphic reversible work. In contrast to previous dynamical approaches, the method relies neither on prior knowledge nor on explicit specification of transition states. Rather, it provides an importance sampling from which transition states can be characterized statistically. A simple model is analyzed to illustrate the methodology. © 1998 American Institute of Physics.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.475562

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