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Inside Cover, Volume 34, Issue 5 Journal of Computational Chemistry 34

Version of Record online: 23 JAN 2013 | DOI: 10.1002/jcc.23240

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Many approximate accelerated stochastic simulation methods exist that can provide a means of employing Kinetic Monte Carlo techniques to model chemical kinetics. The drawback in using such methods is that sometimes the population of the reactant species present during the simulations becomes negative, leading to unphysical results. This is due to the manner in which the change in time during the reactions is handled by the stochastic simulation methods in such systems. The work by Shantanu Kadam and Kumar Vanka on page 394 discusses a means of avoiding this problem by combining the representative reaction approach (RRA) based methodology with the stochastic simulation algorithm (SSA) and the binomial method.

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