DOI: 10.1063/1.451695. A statistical method for identifying transition states in high dimensional problems

A statistical method for identifying transition states in high dimensional problems

10.1063/1.451695

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A statistical method based on Monte Carlo sampling of paths associated with Markovian stochastic processes is proposed for the location of transition states in molecularly complex reactions. It is discussed in what respects the proposed method would identify transition state regions, and an algorithm for Metropolis sampling of Metropolis paths (based on the Metropolis random walk process) is devised. Physical aspects of this new algorithm are examined, and the relation of this method to simulated annealing algorithms for physical design of circuits is noted.

Bibliography

Pratt, L. R. (1986). A statistical method for identifying transition states in high dimensional problems. The Journal of Chemical Physics, 85(9), 5045â5048.

Authors 1

Lawrence R. Pratt (first)

References 20 Referenced 257

10.1116/1.573564 / J. Vac. Sci. Tech. A (1986)
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10.1016/0022-2836(79)90265-1 / J. Mol. Biol. (1979)
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{'key': '2024021003492880700_r10', 'volume': '43', 'year': '1986', 'journal-title': 'J. Stat. Phys.'} / J. Stat. Phys. (1986)
{'key': '2024021003492880700_r11'}
{'key': '2024021003492880700_r12'}
10.1103/PhysRevB.31.4234 / Phys. Rev. B (1985)
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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:02 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 12:07 a.m.)
Indexed	1 month, 3 weeks ago (July 3, 2025, 9:46 p.m.)
Issued	38 years, 9 months ago (Nov. 1, 1986)
Published	38 years, 9 months ago (Nov. 1, 1986)
Published Print	38 years, 9 months ago (Nov. 1, 1986)

Funders 0

None

BibTeX

@article{Pratt_1986, title={A statistical method for identifying transition states in high dimensional problems}, volume={85}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.451695}, DOI={10.1063/1.451695}, number={9}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Pratt, Lawrence R.}, year={1986}, month=nov, pages={5045–5048} }

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