2018
DOI: 10.1063/1.5026688
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Isomerization kinetics of flexible molecules in the gas phase: Atomistic versus coarse-grained sampling

Abstract: Isomerization kinetics of molecules in the gas phase naturally falls on the microcanonical ensemble of statistical mechanics, which for small systems might significantly differ from the more traditional canonical ensemble. In this work, we explore the examples of isomerization in butane and bibenzyl and to what extent the fully atomistic rate constants in isolated molecules can be reproduced by coarse-graining the system into a lower dimensional potential of mean force (PMF) along a reaction coordinate of inte… Show more

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