1. Atomistic insights into the nucleation and growth of platinum on palladium nanocrystals”, W. Gao, A. O. Elnabawy, Z. D. Hood, Y. Shi, X. Wang, L. T. Roling, X. Pan, M. Mavrikakis, Y. Xia, and M. Chi, Nature Communications 12, 3215 (2021). [DOI]
  2. Computational Methods in Heterogeneous Catalysis”, B. W. J. Chen, L. Xu, and M. Mavrikakis, Chemical Reviews 121, 1007 (2021). [DOI]
  3. 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]
  4. 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]
  5. 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]
  6. 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]
  7. 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]
  8. 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]
  9. “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
  10. Nanocatalysis Beyond the Gold-Rush Era”, L. C. Grabow, M. Mavrikakis, Angewandte Chemie-International Edition 47, 7390 (2008). [DOI]
  11. Computational Methods: A Search Engine for Catalysts”, M. Mavrikakis, Nature Materials 5, 847 (2006). [DOI]
  12. Electronic Structure and Catalysis on Metal Surfaces”, J. Greeley, J. K. Nørskov, M. Mavrikakis, Annual Review of Physical Chemistry 53, 319 (2002). [DOI]
  13. 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).
  14. Oxygenate Reaction Pathways on Transition Metal Surfaces”, M. Mavrikakis, M. A. Barteau, Journal of Molecular Catalysis a-Chemical 131, 135 (1998). [DOI]