This is a list of publications pertinent to the development and use of Zacros. If you are using our software and would like to add to this list please contact us via This email address is being protected from spambots. You need JavaScript enabled to view it..

Method Development

Vignola, E., Steinmann, S. N., Vandegehuchte, B. D., Curulla, D., Stamatakis, M. and P. Sautet (2017). “A machine learning approach to graph-theoretical cluster expansions of the energy of adsorbate layers”. Journal of Chemical Physics 147(5): 054106. (doi: 10.1063/1.4985890)

Pineda, M. and M. Stamatakis (2017). “Beyond mean-field approximations for accurate and computationally efficient models of on-lattice chemical kinetics”. Journal of Chemical Physics, 147(2): 024105. (doi: 10.1063/1.4991690)

Nielsen, W., d’Avezac, M., Hetherington, J. and M. Stamatakis (2013). “Parallel kinetic Monte Carlo simulation framework incorporating accurate models of adsorbate lateral interactions”. Journal of Chemical Physics 139(22): 224706. (doi: 10.1063/1.4840395)

Stamatakis, M. and D. G. Vlachos (2011). “A Graph-Theoretical Kinetic Monte Carlo Framework for on-Lattice Chemical Kinetics”. Journal of Chemical Physics 134(21): 214115. (doi: 10.1063/1.3596751)


Darby, M. T., Sykes, E. C. H., Michaelides, A. and M. Stamatakis (2018). “Carbon Monoxide Poisoning Resistance and Structural Stability of Single Atom Alloys”. Topics in Catalysis Advance online publication. (doi: 10.1007/s11244-017-0882-1)


Marcinkowski, M. D., Darby, M. T., Liu, J., Wimble, J. M., Lucci, F. R., Lee, S., Michaelides, A., Flytzani-Stephanopoulos, M., Stamatakis, M. and E. C. H. Sykes (2018). “Pt/Cu single-atom alloys as coke-resistant catalysts for efficient C–H activation”. Nature Chemistry Advance online publication. (doi: 10.1038/nchem.2915)

Piccinin, S. and M. Stamatakis (2017). “Steady-State CO Oxidation on Pd(111): First-Principles Kinetic Monte Carlo Simulations and Microkinetic Analysis”. Topics in Catalysis 60(1): 141-151. (doi: 10.1007/s11244-016-0725-5)

Stamatakis, M. and S. Piccinin (2016). “Rationalising the relation between adlayer structure and observed kinetics in catalysis”. ACS Catalysis 6(3): 2105-2111. (doi: 10.1021/acscatal.5b02876)

Guo, W. and D. G. Vlachos (2015). “Patched bimetallic surfaces are active catalysts for ammonia decomposition”. Nature Communications 6: 8619. (doi: 10.1038/ncomms9619)


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 [Featured on the cover of the issue]. (doi: 10.1039/C4CY01295J)

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)

Guo, W., Stamatakis, M. and D. G. Vlachos (2013). “Design Principles of Heteroepitaxial Bimetallic Catalysts”. ACS Catalysis 3(10): 2248-2255. (doi: 10.1021/cs4005166)

Marcinkowski, M. D., Jewell, A. D., Stamatakis, M., Boucher, M. B., Lewis, E. A., Murphy, C. J., Kyriakou, G. and E. C. H. Sykes (2013). “Controlling a Spillover Pathway with the Molecular Cork Effect”. Nature Materials 12(6): 523-528. (doi: 10.1038/nmat3620)

Stamatakis, M., Christiansen, M.,Vlachos, D. G. and G. Mpourmpakis (2012). “Multiscale Modeling Reveals Poisoning Mechanisms on MgO-supported Au Catalysts in CO Oxidation”. Nano Letters 2(7): 3621-3626. (doi: 10.1021/nl301318b)

Stamatakis, M., Chen, Y. and D. G. Vlachos (2011). “First Principles-Based Kinetic Monte Carlo Simulation of the Structure-Sensitivity of the Water-Gas Shift Reaction on Platinum Surfaces”. Journal of Physical Chemistry C 115(50): 24750-24762. (doi: 10.1021/jp2071869)


Darby, M. T., Piccinin, S. and M. Stamatakis (2016). “Chapter 4: First principles-based kinetic Monte Carlo simulation in catalysis” in Kasai, H. and M. C. S. E. Escaño (Eds.), Physics of Surface, Interface and Cluster Catalysis, Bristol, UK: IOP Publishing. (doi: 10.1088/978-0-7503-1164-9ch4)

M. Stamatakis (2015). “Kinetic modelling of heterogeneous catalytic systems”. Journal of Physics: Condensed Matter 27: 013001. (doi: 10.1088/0953-8984/27/1/013001)

Stamatakis, M. and D. G. Vlachos (2012). “Unraveling the Complexity of Catalytic Reactions via Kinetic Monte Carlo Simulation: Current Status and Frontiers”. ACS Catalysis 2(12): 2648-2663. (doi: 10.1021/cs3005709)