Scientific articles using MonteCoffee¶
M. Jørgensen and H. Grönbeck, Scaling Relations and Kinetic Monte Carlo Simulations to Bridge the Materials-Gap in Heterogeneous Catalysis, ACS Catal. (2017), 7, 5054.
M. Jørgensen and H. Grönbeck, The site-assembly determines catalytic activity of nanoparticles, Angew. Chem. Int. Ed. (2018), 57, 5086.
T. N. Pingel, M. Jørgensen, A. B. Yankovich, H. Grönbeck, and E. Olsson, Influence of Atomic Site-Specific Strain on Catalytic Activity of Supported Nanoparticles,`Nat. Commun.` (2018), 9, 2722.
M. Jørgensen and H. Grönbeck, MonteCoffee: A Programmable Kinetic Monte Carlo Framework, J. Chem. Phys. (2018), 149, 114101.
M. Jørgensen and H. Grönbeck, Strain affects CO oxidation on metallic nanoparticles non-linearly, Top. Catal. (2019), 62, 660.
M. Jørgensen and H. Grönbeck, Perspectives on Computational Catalysis for Metal Nanoparticles, ACS Catal. (2019), 9, 8872.
M. Jørgensen and H. Grönbeck, Selective acetylene hydrogenation over single-atom alloy nanoparticles by kinetic Monte Carlo, J. Am. Chem.Soc. (2019), 141, 8541.
N. Bosio and H. Grönbeck, Sensitivity of Monte Carlo Simulations to Linear Scaling Relations, J. Phys. Chem. C (2020), 124, 11952.
E.M. Dietze, L. Chen, and H. Grönbeck, Surface steps dominate the water formation on Pd(111) surfaces, J. Chem. Phys. (2022), 156, 064701
N. Bosio, M. Di, M. Skoglundh, P.A. Carlsson, H. Grönbeck, Interface reactions dominate low-temperature CO oxidation activity over Pt/CeO2, J. Phys. Chem. C (2022), 126, 16164.
R. Svensson and H. Grönbeck, Site-Communication in Direct Formation of H2O2 over Single Atom Pd@Au Nanoparticles, J. Am. Chem. Soc. (2023), 145, 11579.
Additional reading¶
The following resources can be very helpful in understanding kinetic Monte Carlo simulations:
An Introduction to Kinetic Monte Carlo Simulations of Surface Reactions by A. P. J. Jansen.
Acceleration of kinetic Monte Carlo simulations is a topic of its own, which is discussed in the book by A. P. J. Jansen, and the articles below:
E. C. Dybeck et al., Generalized Temporal Acceleration Scheme for Kinetic Monte Carlo Simulations of Surface Catalytic Processes by Scaling the Rates of Fast Reactions, J. Chem. Theory Comput. (2017), 13, 1525.
The PhD thesis of Mikkel Jørgensen discusses kMC simulations on nanoparticles, and some considerations about how MonteCoffee was designed:
Kinetics of Nanoparticle Catalysis from First Principles by M. Jørgensen.
