The Interaction Between Simulation and Models for Solution Reaction Dynamics

THE INTERACTION BETWEEN SIMULATION AND MODELS FOR SOLUTION REACTION DYNAMICS 

The relatively recent rise of computer simulations of solution reaction molecular dynamics has led to a number of comparisons between theory and simulation as well as inspired new models for reaction dynamics. In this section, we will discuss this interaction between theory and simulation in more detail. Because theories of reaction dynamics have been reviewed several times already, as discussed in the Introduction, and to keep within the spirit of this review, we shall attempt to limit our discussion to those studies in which full molecular dynamics simulations were used to understand and test the validity of an analytic theory or a simple model of reaction dynamics. 

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