First-Principles-Based Monte Carlo Simulation of Ethylene Hydrogenation Kinetics on Pd

Eric W. Hansen; Matthew Neurock

doi:10.1006/jcat.2000.3018

First-Principles-Based Monte Carlo Simulation of Ethylene Hydrogenation Kinetics on Pd

Journal of Catalysis ◽

10.1006/jcat.2000.3018 ◽

2000 ◽

Vol 196 (2) ◽

pp. 241-252 ◽

Cited By ~ 103

Author(s):

Eric W. Hansen ◽

Matthew Neurock

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

First Principles ◽

Ethylene Hydrogenation ◽

Hydrogenation Kinetics

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Ferromagnetism of Cu doped ZnO: First-principles calculation and Monte Carlo simulation

2008 2nd IEEE International Nanoelectronics Conference ◽

10.1109/inec.2008.4585582 ◽

2008 ◽

Cited By ~ 1

Author(s):

Shan Chen ◽

Qinyun Wu ◽

Zhigao Chen ◽

Zhigao Huang

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

First Principles ◽

First Principles Calculation ◽

Doped Zno

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Time-Fluctuation of the Dimer Structure on a Ge(001) Surface Studied by a Monte Carlo Simulation and a First-Principles Calculation

Journal of the Physical Society of Japan ◽

10.1143/jpsj.71.2192 ◽

2002 ◽

Vol 71 (9) ◽

pp. 2192-2199 ◽

Cited By ~ 19

Author(s):

Hiroshi Kawai ◽

Yoshihide Yoshimoto ◽

Hiromitsu Shima ◽

Yoshimichi Nakamura ◽

Masaru Tsukada

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

First Principles ◽

First Principles Calculation ◽

Dimer Structure ◽

Time Fluctuation

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Structural ordering on Si(111) $$ \sqrt {3} \times \sqrt {3} $$ -Ag surface: Monte Carlo simulation based on first-principles calculations

Springer Proceedings in Physics - Proceedings of the 25th International Conference on the Physics of Semiconductors Part I ◽

10.1007/978-3-642-59484-7_135 ◽

2001 ◽

pp. 295-296

Author(s):

Y. Nakamura ◽

Y. Kondo ◽

J. Nakamura ◽

S. Watanabe

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

First Principles ◽

First Principles Calculations ◽

Structural Ordering ◽

Simulation Based

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First-Principles-Based Kinetic Monte Carlo Simulation of the Structure Sensitivity of the Water–Gas Shift Reaction on Platinum Surfaces

The Journal of Physical Chemistry C ◽

10.1021/jp2071869 ◽

2011 ◽

Vol 115 (50) ◽

pp. 24750-24762 ◽

Cited By ~ 79

Author(s):

Michail Stamatakis ◽

Ying Chen ◽

Dionisios G. Vlachos

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

First Principles ◽

Kinetic Monte Carlo ◽

Structure Sensitivity ◽

Water Gas Shift ◽

Water Gas Shift Reaction ◽

Platinum Surfaces ◽

Shift Reaction ◽

Water Gas

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Model Potential for the Dimer System on the Si(001) Surface Improved by a First-Principles Calculation and Structural Fluctuation Studied by a Monte Carlo Simulation

Journal of the Physical Society of Japan ◽

10.1143/jpsj.72.3158 ◽

2003 ◽

Vol 72 (12) ◽

pp. 3158-3163 ◽

Cited By ~ 5

Author(s):

Hiroshi Kawai ◽

Ryo Miyata ◽

Yoshihide Yoshimoto ◽

Masaru Tsukada

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

First Principles ◽

Model Potential ◽

First Principles Calculation ◽

Structural Fluctuation

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Computer-Based First-Principles Kinetic Monte Carlo Simulation of Polyethylene Glycol Degradation in Aqueous Phase UV/H2O2 Advanced Oxidation Process

Environmental Science & Technology ◽

10.1021/es5029553 ◽

2014 ◽

Vol 48 (18) ◽

pp. 10813-10820 ◽

Cited By ~ 8

Author(s):

Xin Guo ◽

Daisuke Minakata ◽

John Crittenden

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Polyethylene Glycol ◽

Aqueous Phase ◽

First Principles ◽

Advanced Oxidation Process ◽

Oxidation Process ◽

Kinetic Monte Carlo ◽

Advanced Oxidation ◽

Computer Based

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Ge(001) surface reconstruction studied using a first-principles calculation and a Monte Carlo simulation

Physical Review B ◽

10.1103/physrevb.61.1965 ◽

2000 ◽

Vol 61 (3) ◽

pp. 1965-1970 ◽

Cited By ~ 51

Author(s):

Yoshihide Yoshimoto ◽

Yoshimichi Nakamura ◽

Hiroshi Kawai ◽

Masaru Tsukada ◽

Masatoshi Nakayama

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Surface Reconstruction ◽

First Principles ◽

First Principles Calculation

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First principles-based kinetic Monte Carlo simulation in catalysis

Physics of Surface, Interface and Cluster Catalysis ◽

10.1088/978-0-7503-1164-9ch4 ◽

2016 ◽

Cited By ~ 2

Author(s):

Hideaki Kasai

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

First Principles ◽

Kinetic Monte Carlo ◽

Kinetic Monte Carlo Simulation

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Study of Structural, Electronic, Magnetic, Elastic, and Thermodynamic Properties of Co 4 N Antiperovskite by First Principles and Monte Carlo Simulation

physica status solidi (b) ◽

10.1002/pssb.202000339 ◽

2020 ◽

pp. 2000339

Author(s):

Abdelouahid Azouaoui ◽

Najib Benzakour ◽

Ahmed Hourmatallah ◽

Khalid Bouslykhane

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Thermodynamic Properties ◽

First Principles

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Magnetoelectronic properties of Vanadium impurities co-doped (Cd, Cr)Te compound for spintronic devices: First principles calculations and Monte Carlo simulation

Journal of Magnetism and Magnetic Materials ◽

10.1016/j.jmmm.2018.07.033 ◽

2018 ◽

Vol 466 ◽

pp. 420-429 ◽

Cited By ~ 6

Author(s):

I. Bouziani ◽

Y. Benhouria ◽

I. Essaoudi ◽

A. Ainane ◽

R. Ahuja

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

First Principles ◽

First Principles Calculations ◽

Spintronic Devices ◽

Co Doped

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