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Montgomery Jr., J.A.1
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0000026753
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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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Anderson, J.B.1
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0000152754
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0000152754
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Bennett, C.H.1
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33
-
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4143114792
-
-
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
-
-
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.
-
-
-
-
36
-
-
0000717013
-
-
M. Toller, G. Jacucci, G. DeLorenzi, and C. P. Flynn, Phys. Rev. B 32, 2082 (1985).
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Toller, M.1
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37
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4143062739
-
-
unpublished
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A. F. Voter (unpublished).
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Voter, A.F.1
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40
-
-
0003451443
-
-
Oxford, New York, Eq. (9.24)
-
M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford, New York, 1987), p. 263, Eq. (9.24).
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-
-
Allen, M.P.1
Tildesley, D.J.2
-
41
-
-
4143057143
-
-
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
-
-
note
-
esc=9090.
-
-
-
-
48
-
-
4143058286
-
-
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
-
-
edited by J. H. Westbrook and R. L. Fleischer Wiley, New York
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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.
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Voter, A.F.1
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53
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0026203583
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C. L. Liu, J. M. Cohen, J. B. Adams, and A. F. Voter, Surf. Sci. 253, 334 (1991).
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Liu, C.L.1
Cohen, J.M.2
Adams, J.B.3
Voter, A.F.4
-
54
-
-
4143109270
-
-
note
-
-1) is 61% low.
-
-
-
-
55
-
-
0642265411
-
-
JAI, New York
-
M. J. Davis and R. T. Skodje, in Advances in Classical Trajectory Methods, (JAI, New York, 1992), Vol. I, p. 77.
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Advances in Classical Trajectory Methods
, vol.1
, pp. 77
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Davis, M.J.1
Skodje, R.T.2
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56
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0001053428
-
-
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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J. Phys. C
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Gillan, M.J.1
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57
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0041290286
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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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-
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Voth, G.A.1
Chandler, D.2
Miller, W.H.3
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58
-
-
0001742266
-
-
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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Schenter, G.K.1
Messina, M.2
Garrett, B.C.3
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