The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
Transition path sampling and the calculation of rate constants
Abstract
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.
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Cites
Equation of State Calculations by Fast Computing Machines
Metropolis, N., Rosenbluth, A. W., Rosenbluth, M. N., Teller, A. H., & Teller, E. (1953) · The Journal of Chemical Physics · doi:10.1063/1.1699114 · Cited by 37,192
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
Toward the rational design of non-precious transition metal oxides for oxygen electrocatalysis
Hong, W. T., Risch, M., Stoerzinger, K. A., Grimaud, A., Suntivich, J., & Shao-Horn, Y. (2015) · Energy & Environmental Science · doi:10.1039/c4ee03869j · Cited by 2,089
T RANSITION P ATH S AMPLING : Throwing Ropes Over Rough Mountain Passes, in the Dark
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
Self-citationLaio, A., & Gervasio, F. L. (2008) · Reports on Progress in Physics · doi:10.1088/0034-4885/71/12/126601 · Cited by 1,619
Using collective variables to drive molecular dynamics simulations
Fiorin, G., Klein, M. L., & Hénin, J. (2013) · Molecular Physics · doi:10.1080/00268976.2013.813594 · Cited by 1,053
Isomerization Through Conical Intersections
Levine, B. G., & Martínez, T. J. (2007) · Annual Review of Physical Chemistry · doi:10.1146/annurev.physchem.57.032905.104612 · Cited by 873
Metadata
- Authors
- Dellago, C., Bolhuis, P. G., Csajka, F. S., & Chandler, D.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1998-02-01
- Volume
- 108
- Issue
- 5
- Pages
- 1964-1977
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1988529738
- Cited by
- 1,064
- References
- 3
- FWCI
- 14.56
- Type
- journal article
- Language
- en
- Open access
- closed
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- Dellago, C., Bolhuis, P. G., Csajka, F. S., & Chandler, D. (1998). Transition path sampling and the calculation of rate constants. The Journal of Chemical Physics. https://doi.org/10.1063/1.475562
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