%0 Journal Article %1 Wales2009GraphTransformationRateCalculations %A Wales, David J. %B The Journal of Chemical Physics %D 2009 %I American Institute of Physics %J The Journal of Chemical Physics %K MFPT first-passage-times hill-equation hill-relation rate-calculations steady-state %N 20 %P 204111-- %R 10.1063/1.3133782 %T Calculating rate constants and committor probabilities for transition networks by graph transformation %U https://doi.org/10.1063/1.3133782 %V 130 %X A graph transformation procedure is described that enables waiting times, rate constants, and committor probabilities to be calculated within a single scheme for finite-state discrete-time Markov processes. The scheme is applicable to any transition network where the states, equilibrium occupation probabilities, and transition probabilities are specified. For networks involving many states or slow overall kinetics, the deterministic graph transformation approach is faster and more accurate than direct diagonalization of the transition matrix, kinetic Monte Carlo, or iterative procedures.

@article{Wales2009GraphTransformationRateCalculations, abstract = {A graph transformation procedure is described that enables waiting times, rate constants, and committor probabilities to be calculated within a single scheme for finite-state discrete-time Markov processes. The scheme is applicable to any transition network where the states, equilibrium occupation probabilities, and transition probabilities are specified. For networks involving many states or slow overall kinetics, the deterministic graph transformation approach is faster and more accurate than direct diagonalization of the transition matrix, kinetic Monte Carlo, or iterative procedures.}, added-at = {2018-05-11T21:56:18.000+0200}, author = {Wales, David J.}, biburl = {https://www.bibsonomy.org/bibtex/2d336a78ce213ece35126135eb6088ba0/salotz}, booktitle = {The Journal of Chemical Physics}, comment = {doi: 10.1063/1.3133782}, description = {Calculating rate constants and committor probabilities for transition networks by graph transformation: The Journal of Chemical Physics: Vol 130, No 20}, doi = {10.1063/1.3133782}, interhash = {4a3c73d2c8ed99df35ec332143bb1112}, intrahash = {d336a78ce213ece35126135eb6088ba0}, issn = {00219606}, journal = {The Journal of Chemical Physics}, keywords = {MFPT first-passage-times hill-equation hill-relation rate-calculations steady-state}, month = may, number = 20, pages = {204111--}, publisher = {American Institute of Physics}, timestamp = {2018-05-11T21:56:18.000+0200}, title = {Calculating rate constants and committor probabilities for transition networks by graph transformation}, url = {https://doi.org/10.1063/1.3133782}, volume = 130, year = 2009 }