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Interpolating DFT Data for 15D Modeling of Methane Dissociation on an fcc Metal

Frankcombe, Terry


Detailed simulation of reactions occurring on and with the surfaces of crystalline materials usually require a continuous representation of the potential energy surface that describes the adsorbate–surface interaction. Only a few techniques are available to describe interactions with polyatomic adsorbates that respect all of the symmetries of the interactions. The modified Shepard interpolation has recently been reformulated to ensure symmetries are rigorously imposed. In this work, the...[Show more]

CollectionsANU Research Publications
Date published: 2018-02-08
Type: Journal article
Source: International Journal of Chemical Kinetics
DOI: 10.1002/kin.21157
Access Rights: Open Access


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