Simulation of infrequent events

Bennett C H 1977 Molecular dynamics and transition state theory the simulation of infrequent events Algorithms for Chemical Computation (ACS Symposium Series No 46) ed R E Christofferson (Washington, DC American Chemical Society)... 

Voter, A.F., A method for accelerating the molecular dynamics simulation of infrequent events, 7. Chem. Phys. 1997,106, 4665-4677... 

Molecular Dynamics and Transition State Theory The Simulation of Infrequent Events... 

J. B. Anderson (1973) Statistical theories of chemical reactions Distributions in the transition region. J. Chew,. Phys., 58, pp. 4684-4692 C.H. Bennett (1977) Molecular Dynamics and Transition State Theory the Simulation of Infrequent Events. In Algorithms for Chemical Computations, ed. R. E. Christoffersen, pp. 63-97 Washington, D.C. Amer. Chem. Soc. D. Chandler (1978) Statistical mechanics of isomerization dynamics in liquids and the transition state approximation. J. Chem,. Phys., 68, pp. 2959-2970... 

Sorensen M. R. and Voter A. F., Temperature-Accelerated Dynamics for Simulation of Infrequent Events, J. Chem. Phys. 112, 9599 (2000). 

Voorhees P. W., McEadden G. B. and Johnson W. C., On the Morphological Development of Second-Phase Particles in Elastically Stressed Solids, Acta Metall. Mater. 40, 2979 (1992). Voter A. R, A Method for Accelerating the Molecular Dynamics Simulation of Infrequent Events, J. Chem. Phys. 106, 4665 (1997). 

C. H. Bennett, in Algorithms for Chemical Computations ACS Symposium Series 46, R. E. Christofferson, Ed., American Chemical Society, Washington, D.C., 1977, p. 63. Molecular Dynamics and Transition State Theory The Simulation of Infrequent Events. 

By shifting attention towards the energy barriers that must be overcome for a transition between states to occur, special techniques for the analysis and simulation of infrequent events manage to calculate a rate constant for the transition utilizing the machinery of common MD and MC simulation. These techniques are based on the principles of Transition-State Theory. 

Sorensen M, Voter A (2000) Temperature-accelerated dynamics for simulation of infrequent events. J Chem Phys 112(21) 9599-9606... 

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