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Volumn 106, Issue 11, 1997, Pages 4665-4677

A method for accelerating the molecular dynamics simulation of infrequent events

Author keywords

[No Author keywords available]

Indexed keywords


EID: 1442281293     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.473503     Document Type: Article
Times cited : (555)

References (58)
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    • For an excellent review of dynamical corrections to TST, see J. B. Anderson, Adv. Chem. Phys. 91, 381 (1995).
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  • 12
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    • edited by J. J. Burton and A. S. Nowick Academic, New York
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    • (1975) Diffusion in Solids: Recent Developments , pp. 73
    • Bennett, C.H.1
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    • (1985) The Theory of Chemical Reaction Dynamics , vol.4 , pp. 171
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    • edited by R. Ě. Christofferson American Chemical Society, Washington, D.C.
    • C. H. Bennett, in Algorithms for Chemical Computation, edited by R. Ě. Christofferson (American Chemical Society, Washington, D.C. 1977), p. 63.
    • (1977) Algorithms for Chemical Computation , pp. 63
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  • 33
    • 4143114792 scopus 로고    scopus 로고
    • This trajectory should be coupled to a heat bath, at least weakly, to provide proper canonical, rather than microcanonical, behavior
    • This trajectory should be coupled to a heat bath, at least weakly, to provide proper canonical, rather than microcanonical, behavior.
  • 34
    • 4143124649 scopus 로고    scopus 로고
    • The reflecting barrier is for this thought experiment only; in applications of the hyperdynamics method, no such barriers are constructed
    • The reflecting barrier is for this thought experiment only; in applications of the hyperdynamics method, no such barriers are constructed.
  • 37
    • 4143062739 scopus 로고    scopus 로고
    • unpublished
    • A. F. Voter (unpublished).
    • Voter, A.F.1
  • 41
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    • With this value of α, the dynamics are well into the underdamped regime; the angular normal mode frequencies at the minimum are 6.28 and 7.45
    • With this value of α, the dynamics are well into the underdamped regime; the angular normal mode frequencies at the minimum are 6.28 and 7.45.
  • 43
    • 85088076306 scopus 로고    scopus 로고
    • note
    • esc=9090.
  • 48
    • 4143058286 scopus 로고    scopus 로고
    • note
    • Alternatively, D could be computed exactly for this potential using TST and dynamical corrections for each of the saddle planes, so that the kinetic Monte Carlo simulation would be based on the correct rate constants for each type of escape event (single jump to left, single jump to right, double jump to left, etc.) out of each unique minimum.
  • 50
    • 0002624884 scopus 로고
    • edited by J. H. Westbrook and R. L. Fleischer Wiley, New York
    • A. F. Voter, in Intermetallic Compounds: Principles and Practice, edited by J. H. Westbrook and R. L. Fleischer (Wiley, New York, 1995), Vol. 1, p. 77.
    • (1995) Intermetallic Compounds: Principles and Practice , vol.1 , pp. 77
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  • 54
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    • note
    • -1) is 61% low.
  • 56
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    • M. J. Gillan, J. Phys. C 20, 3621 (1987); G. A. Voth, D. Chandler, and W. H. Miller, J. Chem. Phys. 91, 7749 (1989); G. K. Schenter, M. Messina, and B. C. Garrett, ibid. 99, 1674 (1993).
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    • Gillan, M.J.1
  • 57
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    • M. J. Gillan, J. Phys. C 20, 3621 (1987); G. A. Voth, D. Chandler, and W. H. Miller, J. Chem. Phys. 91, 7749 (1989); G. K. Schenter, M. Messina, and B. C. Garrett, ibid. 99, 1674 (1993).
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    • Voth, G.A.1    Chandler, D.2    Miller, W.H.3
  • 58
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    • M. J. Gillan, J. Phys. C 20, 3621 (1987); G. A. Voth, D. Chandler, and W. H. Miller, J. Chem. Phys. 91, 7749 (1989); G. K. Schenter, M. Messina, and B. C. Garrett, ibid. 99, 1674 (1993).
    • (1993) J. Chem. Phys. , vol.99 , pp. 1674
    • Schenter, G.K.1    Messina, M.2    Garrett, B.C.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.