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Updated: Mar 7, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Mechanistic Insights into Ethylene Transformations on Ir(111) by Density Functional Calculations and Microkinetic

Xue-Rong Shi1,2, Haijuan Kong1, Shengguang Wang3

  • 1College of Materials Engineering, Shanghai University of Engineering Science, Shanghai, 201620, P.R. China.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|February 15, 2017
PubMed

Keywords:
Ir(111)carbon monomersdensity functional theoryethylenemicrokinetic modeling

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