Transition pathways in complex systems: Reaction coordinates, isocommittor surfaces, and transition tubes

Weinan E, Weiqing Ren, Eric Vanden Eijnden

Research output: Contribution to journalArticle

Abstract

The mechanism of transition (reaction coordinate) during an activated process is best described in terms of the isocommittor surfaces. These surfaces can be used to identify effective transition tubes inside which the reactive trajectories involved in the activated process stay confined. It is shown that the isocommittor surfaces can be identified directly, i.e., without ever sampling actual reactive trajectories, and some procedures to turn this observation into practical algorithms such as the finite temperature string method are discussed.

Original languageEnglish (US)
Pages (from-to)242-247
Number of pages6
JournalChemical Physics Letters
Volume413
Issue number1-3
DOIs
StatePublished - Sep 15 2005

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complex systems
Large scale systems
tubes
Trajectories
trajectories
guy wires
strings
sampling
Sampling
Temperature
temperature

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces
  • Condensed Matter Physics

Cite this

Transition pathways in complex systems : Reaction coordinates, isocommittor surfaces, and transition tubes. / E, Weinan; Ren, Weiqing; Vanden Eijnden, Eric.

In: Chemical Physics Letters, Vol. 413, No. 1-3, 15.09.2005, p. 242-247.

Research output: Contribution to journalArticle

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