The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
Sampling ensembles of deterministic transition pathways
Abstract
We extend the method of transition-path sampling to the case of deterministic dynamics. This method is a Monte Carlo procedure for sampling the ensemble of trajectories that carry a many-particle system from one set of stable or metastable states to another. It requires no preconceived notions of transition mechanisms or transition states. Rather, it is from the resulting set of suitably weighted dynamical transition paths that one identifies transition mechanisms, determines relevant transition states and calculates transition rate constants. In earlier work, transition-path sampling was considered in the context of stochastic dynamics. Here, the necessary modifications that make it applicable to deterministic dynamics are discussed and the modifications illustrated with microcanonical simulations of isomerization events in two-dimensional seven-atom Lennard-Jones clusters.
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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
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QM/MM Methods for Biomolecular Systems
Senn, H. M., & Thiel, W. (2009) · Angewandte Chemie International Edition · doi:10.1002/anie.200802019 · Cited by 2,684
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-citationSosso, G. C., Chen, J., Cox, S. J., Fitzner, M., Pedevilla, P., Zen, A., & Michaelides, A. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00744 · Cited by 959
Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity
Smit, B., & Maesen, T. L. M. (2008) · Chemical Reviews · doi:10.1021/cr8002642 · Cited by 829
From A to B in free energy space
Branduardi, D., Gervasio, F. L., & Parrinello, M. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2432340 · Cited by 605
Metadata
- Authors
- Bolhuis, P. G., Dellago, C., & Chandler, D.
- Venue
- Faraday Discussions
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 1998
- Volume
- 110
- Pages
- 421-436
- ISSN
- 1359-6640 (ISSN-L)
- 1364-5498
- OpenAlex
- W2122633865
- Cited by
- 304
- References
- 2
- FWCI
- 8.32
- Type
- journal article
- Language
- en
- Open access
- closed
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- Bolhuis, P. G., Dellago, C., & Chandler, D. (1998). Sampling ensembles of deterministic transition pathways. Faraday Discussions. https://doi.org/10.1039/a801266k
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