Importance sampling within configuration space integration for adsorbate thermophysical properties: a case study for CH ₃ /Ni(111)

This is the authors' abstract. We don't add key points for this paper.

* on Ni(111) as a test case. The motion of methyl relative to the nickel surface is found to be anharmonic, with significantly higher entropy compared to the standard harmonic oscillator model. The new method is freely available as part of the Minima-Preserving Neural Network within the ADTHERM package.