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  From transition paths to transition states and rate coefficients

Hummer, G. (2004). From transition paths to transition states and rate coefficients. The Journal of Chemical Physics, 120(2), 516-523. doi:10.1063/1.1630572.

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 Creators:
Hummer, Gerhard1, Author                 
Affiliations:
1Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, USA, ou_persistent22              

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Free keywords: Algorithms, Biopolymers, Complex Mixtures, Computer Simulation, Kinetics, Models, Chemical, Models, Statistical, Phase Transition, Solvents
 Abstract: Transition states are defined as points in configuration space with the highest probability that trajectories passing through them are reactive (i.e., form transition paths between reactants and products). In the high-friction (diffusive) limit of Langevin dynamics, the resulting ensemble of transition states is shown to coincide with the separatrix formed by points of equal commitment (or splitting) probabilities for reaching the product and reactant regions. Transition states according to the new criterion can be identified directly from equilibrium trajectories, or indirectly by calculating probability densities in the equilibrium and transition-path ensembles using umbrella and transition-path sampling, respectively. An algorithm is proposed to calculate rate coefficients from the transition-path and equilibrium ensembles by estimating the frequency of transitions between reactants and products.

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Language(s): eng - English
 Dates: 2003-06-102003-10-102004-01-08
 Publication Status: Published in print
 Pages: 8
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1063/1.1630572
BibTex Citekey: hummer_transition_2004
 Degree: -

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Title: The Journal of Chemical Physics
  Abbreviation : J. Chem. Phys.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 120 (2) Sequence Number: - Start / End Page: 516 - 523 Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226