Showing 16 publications
Strain affects CO oxidation on metallic nanoparticles non-linearly
Selective Acetylene Hydrogenation over Single-Atom Alloy Nanoparticles by Kinetic Monte Carlo
Perspectives on Computational Catalysis for Metal Nanoparticles
Kinetics of Nanoparticle Catalysis from First Principles
Influence of atomic site-specific strain on catalytic activity of supported nanoparticles
The Site‐Assembly Determines Catalytic Activity of Nanoparticles
MonteCoffee: A programmable kinetic Monte Carlo framework
Monte Carlo Potential Energy Sampling for Molecular Entropy in Zeolites
Microkinetic Modeling of Nanoparticle Catalysis using Density Functional Theory
Adsorbate Entropies with Complete Potential Energy Sampling in Microkinetic Modeling
Scaling Relations and Kinetic Monte Carlo Simulations To Bridge the Materials Gap in Heterogeneous Catalysis
Connection between macroscopic kinetic measurables and the degree of rate control
Ab-initio Kinetic Modeling of Complete Methane Oxidation over Metallic Pd(111) and Pd(100)
First-Principles Microkinetic Modeling of Methane Oxidation over Pd
First-Principles Microkinetic Modeling of Methane Oxidation over Pd(100) and Pd(111)
H-2/D-2 exchange reaction on mono-disperse Pt clusters: enhanced activity from minute O-2 concentrations
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