1. Computational Methods in Heterogeneous Catalysis”, B. W. J. Chen, L. Xu, and M. Mavrikakis, Chemical Reviews 121, 1007 (2021). [DOI]
  2. An automated cluster surface scanning method for exploring reaction paths on metal-cluster surfaces”, S. A. Tacey, B. W. J. Chen, T. Szilávsi, and M. Mavrikakis, Computational Materials Science 186, 110010 (2021). [DOI]
  3. Molecular simulations of analyte partitioning and diffusion in liquid crystal sensors”, J. K. Sheavly, J. I. Gold, M. Mavrikakis, and R. C. Van Lehn, Molecular Systems Design & Engineering 5, 304 (2020). [DOI]
  4. Identification of stable adsorption sites and diffusion paths on nanocluster surfaces: an automated scanning algorithm”, T. Szilvási, B. W. J. Chen, and M. Mavrikakis, npj Computational Materials 5, 101 (2019). [DOI]
  5. Effects of composition and morphology on the hydrogen storage properties of transition metal hydrides: Insights from PtPd nanoclusters”, B. W. J. Chen and M. Mavrikakis, Nano Energy 63, 103858 (2019). [DOI]
  6. Sequential-Optimization-Based Framework for Robust Modeling and Design of Heterogeneous Catalytic Systems”, S. Rangarajan, C. T. Maravelias, and M. Mavrikakis, Journal of Physical Chemistry C 121, 25847 (2017). [DOI]
  7. Computational chemistry for NH3 synthesis, hydrotreating, and NOx reduction: Three topics of special interest to Haldor Topsøe”, A. O. Elnabawy, S. Rangarajan, and M. Mavrikakis, Journal of Catalysis 328, 26 (2015) Special Issue: The Impact of Haldor Topsøe on Catalysis. [DOI]
  8. “A Conversation with Haldor Topsøe”, H. Topsøe, M. Mavrikakis, Annual Review of Chemical and Biomolecular Engineering 3, 1 (2012). [DOI]
    Watch the conversation on YouTube
  9. Nanocatalysis Beyond the Gold-Rush Era”, L. C. Grabow, M. Mavrikakis, Angewandte Chemie-International Edition 47, 7390 (2008). [DOI]
  10. Computational Methods: A Search Engine for Catalysts”, M. Mavrikakis, Nature Materials 5, 847 (2006). [DOI]
  11. Electronic Structure and Catalysis on Metal Surfaces”, J. Greeley, J. K. Nørskov, M. Mavrikakis, Annual Review of Physical Chemistry 53, 319 (2002). [DOI]
  12. Catalysis from First Principles”, J. K. Nørskov, M. Mavrikakis, Proceedings of the First International Conference on Foundations of Molecular Modeling and Simulation FOMMS 2000, I19-1 (2000).
  13. Oxygenate Reaction Pathways on Transition Metal Surfaces”, M. Mavrikakis, M. A. Barteau, Journal of Molecular Catalysis a-Chemical 131, 135 (1998). [DOI]