A graph-theoretical kinetic Monte Carlo framework for on-lattice chemical kinetics

First-principles cluster expansion study of missing-row reconstructions of fcc (110) surfaces

(2011) Wei Chen et al.   PHYSICAL REVIEW B

First-Principles-Based Kinetic Monte Carlo Simulation of Nitric Oxide Reduction over Platinum Nanoparticles under Lean-Burn Conditions

(2010) Donghai Mei et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Hydrogenation of acetylene–ethylene mixtures over Pd and Pd–Ag alloys: First-principles-based kinetic Monte Carlo simulations

(2009) Donghai Mei et al.   JOURNAL OF CATALYSIS

Uncertainty and figure selection for DFT based cluster expansions for oxygen adsorption on Au and Pt (111) surfaces

(2009) Spencer D. Miller et al.   MOLECULAR SIMULATION

Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations

(2009) Hakim Meskine et al.   SURFACE SCIENCE

Mechanism of the Water Gas Shift Reaction on Pt:  First Principles, Experiments, and Microkinetic Modeling

(2008) Lars C. Grabow et al.   Journal of Physical Chemistry C