Reactive force fields for surface chemical reactions: A case study with hydrogen dissociation on Pd surfaces

Y. Xiao; W. Dong; H. F. Busnengo

doi:10.1063/1.3265854

Reactive force fields for surface chemical reactions: A case study with hydrogen dissociation on Pd surfaces

The Journal of Chemical Physics ◽

10.1063/1.3265854 ◽

2010 ◽

Vol 132 (1) ◽

pp. 014704 ◽

Cited By ~ 25

Author(s):

Y. Xiao ◽

W. Dong ◽

H. F. Busnengo

Keyword(s):

Chemical Reactions ◽

Force Fields ◽

Surface Chemical ◽

Reactive Force ◽

Hydrogen Dissociation ◽

Reactive Force Fields ◽

Surface Chemical Reactions

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Comment on “Reactive force fields for surface chemical reactions: A case study with hydrogen dissociation on Pd surfaces” [J. Chem. Phys. 132, 014704 (2010)]

The Journal of Chemical Physics ◽

10.1063/1.3652026 ◽

2011 ◽

Vol 135 (16) ◽

pp. 167101 ◽

Cited By ~ 2

Author(s):

X. J. Shen ◽

W. Dong ◽

Y. Xiao ◽

X. H. Yan

Keyword(s):

Chemical Reactions ◽

Force Fields ◽

Chem Phys ◽

Surface Chemical ◽

Reactive Force ◽

Hydrogen Dissociation ◽

Reactive Force Fields ◽

Surface Chemical Reactions

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Molecular dynamics simulations based on reactive force-fields for surface chemical reactions

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2012.03.012 ◽

2012 ◽

Vol 990 ◽

pp. 152-158 ◽

Cited By ~ 7

Author(s):

X.J. Shen ◽

Y. Xiao ◽

W. Dong ◽

X.H. Yan ◽

H.F. Busnengo

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Chemical Reactions ◽

Force Fields ◽

Surface Chemical ◽

Reactive Force ◽

Reactive Force Fields ◽

Surface Chemical Reactions ◽

Dynamics Simulations

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ChemInform Abstract: Molecular Dynamics Simulations Based on Reactive Force-Fields for Surface Chemical Reactions

ChemInform ◽

10.1002/chin.201230279 ◽

2012 ◽

Vol 43 (30) ◽

pp. no-no

Author(s):

X. J. Shen ◽

Y. Xiao ◽

W. Dong ◽

X. H. Yan ◽

H. F. Busnengo

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Chemical Reactions ◽

Force Fields ◽

Surface Chemical ◽

Reactive Force ◽

Reactive Force Fields ◽

Surface Chemical Reactions ◽

Dynamics Simulations

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Molecular Dynamics Study of Hydrogen Dissociation on Pd Surfaces using Reactive Force Fields

Chinese Journal of Chemical Physics ◽

10.1063/1674-0068/30/cjcp1605096 ◽

2017 ◽

Vol 30 (1) ◽

pp. 71-76

Author(s):

Yue-mei Sun ◽

Xiang-jian Shen ◽

Xiao-hong Yan

Keyword(s):

Molecular Dynamics ◽

Force Fields ◽

Reactive Force ◽

Hydrogen Dissociation ◽

Reactive Force Fields

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REACTIVE FORCE FIELDS: CONCEPTS OF REAXFF AND APPLICATIONS TO HIGH-ENERGY MATERIALS

International Journal of Energetic Materials and Chemical Propulsion ◽

10.1615/intjenergeticmaterialschemprop.2013005739 ◽

2013 ◽

Vol 12 (2) ◽

pp. 95-118 ◽

Cited By ~ 7

Author(s):

Adri van Duin ◽

Osvalds Verners ◽

Yun-Kyung Shin

Keyword(s):

Force Fields ◽

High Energy ◽

Reactive Force ◽

Energy Materials ◽

High Energy Materials ◽

Reactive Force Fields

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Preparation and characteristics of nickel oxide thin film by controlled growth with sequential surface chemical reactions

Journal of Materials Science Letters ◽

10.1007/bf00274914 ◽

1996 ◽

Vol 15 (12) ◽

pp. 1081-1083 ◽

Cited By ~ 118

Author(s):

H. Kumagai ◽

M. Matsumoto ◽

K. Toyoda ◽

M. Obara

Keyword(s):

Thin Film ◽

Nickel Oxide ◽

Chemical Reactions ◽

Oxide Thin Film ◽

Controlled Growth ◽

Surface Chemical ◽

Surface Chemical Reactions ◽

Nickel Oxide Thin Film

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In situ ellipsometric diagnostics for controlled growth of metal oxides with surface chemical reactions

Applied Surface Science ◽

10.1016/0169-4332(94)90262-3 ◽

1994 ◽

Vol 82-83 ◽

pp. 481-486 ◽

Cited By ~ 22

Author(s):

Hiroshi Kumagai ◽

Koichi Toyoda

Keyword(s):

Metal Oxides ◽

Chemical Reactions ◽

Controlled Growth ◽

Surface Chemical ◽

Surface Chemical Reactions

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Identification of the Selective Sites for Electrochemical Reduction of CO to C2+ Products on Copper Nanoparticles by Combining Reactive Force Fields, Density Functional Theory, and Machine Learning

ACS Energy Letters ◽

10.1021/acsenergylett.8b01933 ◽

2018 ◽

Vol 3 (12) ◽

pp. 2983-2988 ◽

Cited By ~ 17

Author(s):

Yufeng Huang ◽

Yalu Chen ◽

Tao Cheng ◽

Lin-Wang Wang ◽

William A. Goddard

Keyword(s):

Machine Learning ◽

Density Functional Theory ◽

Electrochemical Reduction ◽

Copper Nanoparticles ◽

Density Functional ◽

Force Fields ◽

Reactive Force ◽

Functional Theory ◽

Reactive Force Fields

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Using Force Matching To Determine Reactive Force Fields for Water under Extreme Thermodynamic Conditions

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.6b00707 ◽

2016 ◽

Vol 13 (1) ◽

pp. 135-146 ◽

Cited By ~ 13

Author(s):

Lucas Koziol ◽

Laurence E. Fried ◽

Nir Goldman

Keyword(s):

Force Fields ◽

Reactive Force ◽

Force Matching ◽

Thermodynamic Conditions ◽

Reactive Force Fields

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The Kinetic Study of Surface-chemical Reactions at Extremely Low Pressures. V. The Thermal Reaction between Water Vapor and a Tungsten Filament. Part V

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.33.584 ◽

1960 ◽

Vol 33 (5) ◽

pp. 584-587 ◽

Cited By ~ 4

Author(s):

Takuya Hamamura

Keyword(s):

Water Vapor ◽

Kinetic Study ◽

Chemical Reactions ◽

Thermal Reaction ◽

Surface Chemical ◽

Tungsten Filament ◽

Surface Chemical Reactions ◽

Low Pressures

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