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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Understanding the phase separation of N2/H2O and CO2/H2O binary systems through reactive force fields-based molecular dynamics simulations

Journal of Applied Physics ◽

10.1063/1.5066585 ◽

2018 ◽

Vol 124 (23) ◽

pp. 235901 ◽

Cited By ~ 1

Author(s):

Li Lv ◽

Li Zhang ◽

Mingli Yang

Keyword(s):

Molecular Dynamics ◽

Phase Separation ◽

Molecular Dynamics Simulations ◽

Binary Systems ◽

Force Fields ◽

Reactive Force ◽

Reactive Force Fields ◽

Dynamics Simulations

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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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ChemInform Abstract: Molecular Dynamics Simulations of Surface Chemical Reactions

ChemInform ◽

10.1002/chin.199247325 ◽

2010 ◽

Vol 23 (47) ◽

pp. no-no

Author(s):

B. J. GARRISON

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Chemical Reactions ◽

Surface Chemical ◽

Surface Chemical Reactions ◽

Dynamics Simulations

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Bond-order reactive force fields for molecular dynamics simulations of crystalline silica

Computational Materials Science ◽

10.1016/j.commatsci.2015.09.042 ◽

2016 ◽

Vol 111 ◽

pp. 269-276 ◽

Cited By ~ 10

Author(s):

Benjamin J. Cowen ◽

Mohamed S. El-Genk

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Bond Order ◽

Force Fields ◽

Crystalline Silica ◽

Reactive Force ◽

Reactive Force Fields ◽

Dynamics Simulations

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Defining Condensed Phase Reactive Force Fields from ab Initio Molecular Dynamics Simulations: The Case of the Hydrated Excess Proton

Journal of Chemical Theory and Computation ◽

10.1021/ct1004438 ◽

2010 ◽

Vol 6 (10) ◽

pp. 3223-3232 ◽

Cited By ~ 32

Author(s):

Chris Knight ◽

C. Mark Maupin ◽

Sergei Izvekov ◽

Gregory A. Voth

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Condensed Phase ◽

Force Fields ◽

Ab Initio Molecular Dynamics ◽

Reactive Force ◽

Reactive Force Fields ◽

Dynamics Simulations

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Molecular dynamics simulations of surface chemical reactions

Chemical Society Reviews ◽

10.1039/cs9922100155 ◽

1992 ◽

Vol 21 (3) ◽

pp. 155 ◽

Cited By ~ 41

Author(s):

Barbara J. Garrison

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Chemical Reactions ◽

Surface Chemical ◽

Surface Chemical Reactions ◽

Dynamics Simulations

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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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Exploration of the Dehydrogenation Pathways of Ammonia Diborane and Diammoniate of Diborane by Molecular Dynamics Simulations Using Reactive Force Fields

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b10441 ◽

2020 ◽

Vol 124 (9) ◽

pp. 1698-1704 ◽

Cited By ~ 1

Author(s):

Peng Gao ◽

Zhenguo Huang ◽

Haibo Yu

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Force Fields ◽

Reactive Force ◽

Reactive Force Fields ◽

Dynamics Simulations

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Hydration and reaction mechanisms on sodium silicate glass surfaces from molecular dynamics simulations with reactive force fields

Journal of the American Ceramic Society ◽

10.1111/jace.17059 ◽

2020 ◽

Vol 103 (6) ◽

pp. 3676-3690 ◽

Cited By ~ 2

Author(s):

Thiruvilla S. Mahadevan ◽

Jincheng Du

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Sodium Silicate ◽

Silicate Glass ◽

Reaction Mechanisms ◽

Force Fields ◽

Reactive Force ◽

Reactive Force Fields ◽

Dynamics Simulations ◽

Glass Surfaces

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