Mapping DFT Energies to Zacros Input - References


  1. M. Stamatakis, Y. Chen 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)
  2. M. Stamatakis 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); Supplementary Material
  3. M. Stamatakis 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); Supplementary Material