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References
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- Stamatakis, M. and S. Piccinin (2016). "Rationalising the relation between adlayer structure and observed kinetics in catalysis". ACS Catalysis, 6: 2105-2111. (doi: 10.1021/acscatal.5b02876)
- Piccinin, S. and M. Stamatakis (2014). "CO Oxidation on Pd(111): A First-Principles Based Kinetic Monte Carlo Study". ACS Catalysis, 4: 2143-2152. (doi: 10.1021/cs500377j)
- Nakai, I., H. Kondoh, T. Shimada, A. Resta, J. N. Andersen and T. Ohta (2006). "Mechanism of CO oxidation reaction on O-covered Pd(111) surfaces studied with fast x-ray photoelectron spectroscopy: Change of reaction path accompanying phase transition of O domains." Journal of Chemical Physics 124(22): 224712 (doi: 10.1063/1.2205856)
- First-principles in this context means that the kinetic parameters of the KMC model were obtained from quantum chemistry calculations, in particular, density functional theory.
- Stamatakis, M., Christiansen, M., D. G. Vlachos and G. Mpourmpakis (2012). "Multiscale Modelling Reveals Poisoning Mechanisms on MgO-supported Au Catalysts in CO Oxidation". Nano Letters, 2(7): 3621-3626. (doi: 10.1021/nl301318b)
- Nikbin, N., Austin, N., Vlachos, D., Stamatakis, M. and G. Mpourmpakis (2015). "Catalysis at the Sub-Nanoscale: Complex CO Oxidation Chemistry on a Few Au Atoms". Catalysis Science & Technology, 5(1): 134-141. (doi: 10.1039/C4CY01295J)
- Stamatakis, M. and D. G. Vlachos (2012). "Unravelling the Complexity of Catalytic Reactions via Kinetic Monte Carlo Simulation: Current Status and Frontiers". ACS Catalysis, 2(12): 2648-2663. (doi: 10.1021/cs3005709)
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