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Title: A novel path sampling method for the calculation of rate constants
Authors: Van Erp, Titus ×
Moroni, D
Bolhuis, PG #
Issue Date: May-2003
Publisher: Amer inst physics
Series Title: Journal of Chemical Physics vol:118 issue:17 pages:7762-7774
Abstract: We derive a novel efficient scheme to measure the rate constant of transitions between stable states separated by high free energy barriers in a complex environment within the framework of transition path sampling. The method is based on directly and simultaneously measuring the fluxes through many phase space interfaces and increases the efficiency with at least a factor of 2 with respect to existing transition path sampling rate constant algorithms. The new algorithm is illustrated on the isomerization of a diatomic molecule immersed in a simple fluid. (C) 2003 American Institute of Physics.
ISSN: 0021-9606
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Centre for Surface Chemistry and Catalysis
× corresponding author
# (joint) last author

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