A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2017; you can also visit the original URL.
The file type is
The stationary points of a potential energy surface provide a convenient framework for coarse-graining calculations of thermodynamics and kinetics. Thermodynamic properties can be extracted from a database of local minima using the superposition approach, where the total partition function is written as a sum over the contributions from each minimum. To analyse kinetics, we must also consider the transition states that link individual local minima, and evaluate rate constants for thedoi:10.1080/01442350600676921 fatcat:3cu5hfqxffg4jopcpq6o7hhdvm