Publications

Publications

Download full publications list (Last updated in November, 2017)

    Selected Publications

  • Z. B. Zhuang, S. A. Giles, J. Zheng, G. R. Jenness, S. Caratzoulas, D. G. Vlachos, and Y. S. Yan, Nickel supported on nitrogen-doped carbon nanotubes as hydrogen oxidation reaction catalyst in alkaline electrolyte. Nat Commun 7, (2016). DOI:10.1038/ncomms10141.
  • V. Choudhary, S. H. Mushrif, C. Ho, A. Anderko, V. Nikolakis, N. S. Marinkovic, A. I. Frenkel, S. I. Sandler, and D. G. Vlachos, Insights into the Interplay of Lewis and Brønsted Acid Catalysts in Glucose and Fructose Conversion to 5-(Hydroxymethyl)furfural and Levulinic Acid in Aqueous Media. J. Am. Chem. Soc. 135(10), 3997-4006, (2013). DOI:10.1021/ja3122763.
  • A. V. Mironenko, and D. G. Vlachos, Conjugation-Driven “Reverse Mars-van Krevelen”-Type Radical Mechanism for Low-Temperature C-O Bond Activation. J. Am. Chem. Soc. 138(26), 8104-8113, (2016). DOI:10.1021/jacs.6b02871.
  • A. Chatterjee, and D. G. Vlachos, An overview of spatial microscopic and accelerated kinetic Monte Carlo methods, J. Comp. Aided Mat. Design 14(2), 253-308 (2007). DOI:10.1007/s10820-006-9042-9
  • M. Salciccioli, M. Stamatakis, S. Caratzoulas, and D. G. Vlachos, A review of multiscale modeling of metal-catalyzed reactions: Mechanism development for complexity and emergent behavior. Chem. Eng. Sci. 66, 4319–4355, (2011). DOI:10.1016/j.ces.2011.05.050.
  • J. E. Sutton, W. Guo, M. A. Katsoulakis, and D. G. Vlachos, Effects of correlated parameters and uncertainty in electronic-structure-based chemical kinetic modelling. Nature Chemistry 8(4), 331-337 (2016). DOI:10.1038/nchem.2454.
  • W. Guo, and D. G. Vlachos, Patched bimetallic surfaces are active catalysts for ammonia decomposition. Nat. Commun. 6, Article number 8619 (2015). DOI:10.1038/ncomms9619.
  • Z. Lai, G. Bonilla, G. Nery, I. Diaz-Carretero, K. Sujaoti, M. A. Amat, E. Kokkoli, O. Terasaki, R. W. Thompson, M. Tsapatsis, D. G. Vlachos, Microstructural optimization of a zeolite membrane for organic vapor separation, Science 300, 456-460 (2003); Also in C&E News, Science Concentrates, March 10, 2003 and in Materials Today, May 2003, pg. 9. DOI:10.1126/science.1082169.
  • D. A. Hansgen, D. G. Vlachos, and J. G. Chen, First Principles-Based Bimetallic Catalyst Prediction: An Application to the Ammonia Decomposition Reaction, Nature Chemistry 2, 484-489 (2010). DOI:10.1038/nchem.626.
  • A. M. Karim, V. Prasad, G. Mpourmpakis, W. W. Lonergan, A. I. Frenkel, J. G. Chen, and D. G. Vlachos, Correlating Particle Size and Shape of Supported Ru/g-Al2O3 with NH3 Decomposition Activity, J. Am. Chem. Soc. 131, 12230–12239 (2009). DOI: 10.1021/ja902587k.