Scaling Relations and Kinetic Monte Carlo Simulations To Bridge the Materials Gap in Heterogeneous Catalysis

Mikkel Jørgensen; Henrik Grönbeck

doi:10.1021/acscatal.7b01194

Scaling Relations and Kinetic Monte Carlo Simulations To Bridge the Materials Gap in Heterogeneous Catalysis

ACS Catalysis ◽

10.1021/acscatal.7b01194 ◽

2017 ◽

Vol 7 (8) ◽

pp. 5054-5061 ◽

Cited By ~ 37

Author(s):

Mikkel Jørgensen ◽

Henrik Grönbeck

Keyword(s):

Monte Carlo ◽

Heterogeneous Catalysis ◽

Monte Carlo Simulations ◽

Kinetic Monte Carlo ◽

Scaling Relations ◽

Kinetic Monte Carlo Simulations

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ChemInform Abstract: First-Principles Kinetic Monte Carlo Simulations for Heterogeneous Catalysis: Concepts, Status, and Frontiers

ChemInform ◽

10.1002/chin.201236261 ◽

2012 ◽

Vol 43 (36) ◽

pp. no-no ◽

Cited By ~ 1

Author(s):

Karsten Reuter

Keyword(s):

Monte Carlo ◽

Heterogeneous Catalysis ◽

Monte Carlo Simulations ◽

First Principles ◽

Kinetic Monte Carlo ◽

Kinetic Monte Carlo Simulations

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First-principles kinetic Monte Carlo simulations for heterogeneous catalysis: Application to the CO oxidation atRuO2(110)

Physical Review B ◽

10.1103/physrevb.73.045433 ◽

2006 ◽

Vol 73 (4) ◽

Cited By ~ 237

Author(s):

Karsten Reuter ◽

Matthias Scheffler

Keyword(s):

Monte Carlo ◽

Heterogeneous Catalysis ◽

Monte Carlo Simulations ◽

Co Oxidation ◽

First Principles ◽

Kinetic Monte Carlo ◽

Kinetic Monte Carlo Simulations

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First-Principles Kinetic Monte Carlo Simulations for Heterogeneous Catalysis: Concepts, Status, and Frontiers

Modeling and Simulation of Heterogeneous Catalytic Reactions ◽

10.1002/9783527639878.ch3 ◽

2011 ◽

pp. 71-111 ◽

Cited By ~ 21

Author(s):

Karsten Reuter

Keyword(s):

Monte Carlo ◽

Heterogeneous Catalysis ◽

Monte Carlo Simulations ◽

First Principles ◽

Kinetic Monte Carlo ◽

Kinetic Monte Carlo Simulations

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Stochastic Perturbation Algorithms for Kinetic Monte Carlo Simulations

SNA + MC 2013 - Joint International Conference on Supercomputing in Nuclear Applications + Monte Carlo ◽

10.1051/snamc/201403407 ◽

2014 ◽

Author(s):

Hyung Jin Shim

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Kinetic Monte Carlo ◽

Stochastic Perturbation ◽

Kinetic Monte Carlo Simulations

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Zero-variance schemes for kinetic Monte Carlo simulations

The European Physical Journal Plus ◽

10.1140/epjp/s13360-020-00387-8 ◽

2020 ◽

Vol 135 (5) ◽

Cited By ~ 1

Author(s):

Davide Mancusi ◽

Andrea Zoia

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Kinetic Monte Carlo ◽

Kinetic Monte Carlo Simulations

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Kinetic Monte Carlo simulations of vacancy diffusion in nondilute Ni- X ( X = Re, W, Ta) alloys

Physical Review Materials ◽

10.1103/physrevmaterials.2.123403 ◽

2018 ◽

Vol 2 (12) ◽

Cited By ~ 3

Author(s):

Maximilian Grabowski ◽

Jutta Rogal ◽

Ralf Drautz

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Kinetic Monte Carlo ◽

Vacancy Diffusion ◽

Kinetic Monte Carlo Simulations

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Kinetic Monte Carlo Simulations of the Grain-surface Back-diffusion Effect

The Astrophysical Journal ◽

10.3847/1538-4357/aa6ea7 ◽

2017 ◽

Vol 840 (2) ◽

pp. 61 ◽

Cited By ~ 10

Author(s):

Eric R. Willis ◽

Robin T. Garrod

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Kinetic Monte Carlo ◽

Back Diffusion ◽

Diffusion Effect ◽

Kinetic Monte Carlo Simulations ◽

Grain Surface

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Effect of quantum confinement of surface electrons on an atomic motion on nanoislands:Ab initiocalculations and kinetic Monte Carlo simulations

Physical Review B ◽

10.1103/physrevb.78.041405 ◽

2008 ◽

Vol 78 (4) ◽

Cited By ~ 7

Author(s):

A. S. Smirnov ◽

N. N. Negulyaev ◽

L. Niebergall ◽

W. Hergert ◽

A. M. Saletsky ◽

...

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Quantum Confinement ◽

Kinetic Monte Carlo ◽

Atomic Motion ◽

Surface Electrons ◽

Kinetic Monte Carlo Simulations

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Effects of growth conditions on heteroepitaxial thin films: Fast kinetic Monte Carlo simulations

Journal of Crystal Growth ◽

10.1016/j.jcrysgro.2014.09.050 ◽

2015 ◽

Vol 409 ◽

pp. 27-31 ◽

Cited By ~ 4

Author(s):

M. Klawtanong ◽

C. Srinitiwarawong ◽

P. Chatraphorn

Keyword(s):

Thin Films ◽

Monte Carlo ◽

Monte Carlo Simulations ◽

Kinetic Monte Carlo ◽

Growth Conditions ◽

Kinetic Monte Carlo Simulations ◽

Fast Kinetic

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Temporal coarse-graining of microscopic-lattice kinetic Monte Carlo simulations viaτleaping

Physical Review E ◽

10.1103/physreve.78.046713 ◽

2008 ◽

Vol 78 (4) ◽

Cited By ~ 11

Author(s):

D. G. Vlachos

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Kinetic Monte Carlo ◽

Coarse Graining ◽

Kinetic Monte Carlo Simulations

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