The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
On the calculation of reaction rate constants in the transition path ensemble
Abstract
We present improved formulas for the calculation of transition rate constants in the transition path ensemble. In this method transition paths between stable states are generated by sampling the distribution of paths with a Monte Carlo procedure. With the new expressions the computational cost for the calculation of transition rate constants can be reduced considerably compared to our original formulation. We demonstrate the method by studying the isomerization of a diatomic molecule immersed in a Weeks–Chandler–Andersen fluid. The paper is concluded by an efficiency analysis of the path sampling algorithm.
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Cites
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
Reaction-rate theory: fifty years after Kramers
Hänggi, P., Talkner, P., & Borkovec, M. (1990) · Reviews of Modern Physics · doi:10.1103/revmodphys.62.251 · Cited by 6,154
Cited by
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Bolhuis, P. G., Chandler, D., Dellago, C., & Geissler, P. L. (2002) · Annual Review of Physical Chemistry · doi:10.1146/annurev.physchem.53.082301.113146 · Cited by 1,972
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Gao, J., & Truhlar, D. G. (2002) · Annual Review of Physical Chemistry · doi:10.1146/annurev.physchem.53.091301.150114 · Cited by 733
Shea, J.-E., & Brooks III, C. L. (2001) · Annual Review of Physical Chemistry · doi:10.1146/annurev.physchem.52.1.499 · Cited by 481
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Metadata
- Authors
- Dellago, C., Bolhuis, P. G., & Chandler, D.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1999-04-08
- Volume
- 110
- Issue
- 14
- Pages
- 6617-6625
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1994845142
- Cited by
- 322
- References
- 2
- FWCI
- 13.74
- Type
- journal article
- Language
- en
- Open access
- closed
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- Dellago, C., Bolhuis, P. G., & Chandler, D. (1999). On the calculation of reaction rate constants in the transition path ensemble. The Journal of Chemical Physics. https://doi.org/10.1063/1.478569
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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