Influence of Step Defects on Methanol Decomposition: Periodic Density Functional Studies on Pd(211) and Kinetic Monte Carlo Simulations

The Journal of Physical Chemistry C ◽

10.1021/jp310600q ◽

2012 ◽

Vol 117 (1) ◽

pp. 451-459 ◽

Author(s):

Sen Lin ◽

Jianyi Ma ◽

Linsen Zhou ◽

Caijin Huang ◽

Daiqian Xie ◽

...

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Density Functional ◽

Kinetic Monte Carlo ◽

Methanol Decomposition ◽

Functional Studies ◽

Kinetic Monte Carlo Simulations

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Understanding of ethanol decomposition on Rh(111) from density functional theory and kinetic Monte Carlo simulations

Catalysis Today ◽

10.1016/j.cattod.2010.12.017 ◽

2011 ◽

Vol 165 (1) ◽

pp. 64-70 ◽

Author(s):

YongMan Choi ◽

Ping Liu

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Monte Carlo Simulations ◽

Density Functional ◽

Kinetic Monte Carlo ◽

Functional Theory ◽

Ethanol Decomposition ◽

Kinetic Monte Carlo Simulations

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Quantifying lateral adsorbate interactions by kinetic Monte-Carlo simulations and density-functional theory: NO dissociation on Rh(100)

Physical Chemistry Chemical Physics ◽

10.1039/b314944g ◽

2004 ◽

Vol 6 (8) ◽

pp. 1830 ◽

Author(s):

A. P. van Bavel ◽

C. G. M. Hermse ◽

M. J. P. Hopstaken ◽

A. P. J. Jansen ◽

J. J. Lukkien ◽

...

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Monte Carlo Simulations ◽

Density Functional ◽

Kinetic Monte Carlo ◽

Functional Theory ◽

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) ◽

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) ◽

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 ◽

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 ◽

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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) ◽

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 ◽

Author(s):

M. Klawtanong ◽

C. Srinitiwarawong ◽

P. Chatraphorn

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Kinetic Monte Carlo ◽

Growth Conditions ◽

Kinetic Monte Carlo Simulations ◽

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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) ◽

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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Kinetic Monte Carlo simulations of adatom island decay on Cu(111)

Physical Review B ◽

10.1103/physrevb.64.115428 ◽

2001 ◽

Vol 64 (11) ◽

Author(s):

Mats I. Larsson

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Kinetic Monte Carlo ◽

Kinetic Monte Carlo Simulations

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