Coote, Michelle; Krenske, Elizabeth; Izgorodina, Ekaterina
Computational chemistry is a valuable complement to experiments in the study of polymerization processes. This article reviews the contribution of computational chemistry to understanding the kinetics and mechanism of reversible addition fragmentation chain transfer (RAFT) polymerization. Current computational techniques are appraised, showing that barriers and em:halpies can now be calculated with kcal accuracy. The utility of computational data is then demonstrated by showing how the...[Show more]
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