Machine learning reveals how complex molecules bind to catalyst surfaces - Nature.com

A machine learning method is developed and used to predict the adsorption configurations and energies of complex molecules at the surfaces of transition metals and alloys. This method will be useful for investigating complex reaction networks at complex catal…

Nørskov, J. K., Abild-Pedersen, F., Studt, F. & Bligaard, T. Density functional theory in surface chemistry and catalysis. Proc. Natl Acad. Sci. USA108, 937943 (2011). A review article that p… [+1160 chars]

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