Molecular Dynamics Simulations of the Structures of Alkane/Hydroxylated α-Al2O3(0001) Interfaces

Ryan Y. Jin; Kihyung Song; William L. Hase

doi:10.1021/jp992922y

Molecular Dynamics Simulations of the Structures of Alkane/Hydroxylated α-Al2O3(0001) Interfaces

The Journal of Physical Chemistry B ◽

10.1021/jp992922y ◽

2000 ◽

Vol 104 (12) ◽

pp. 2692-2701 ◽

Cited By ~ 12

Author(s):

Ryan Y. Jin ◽

Kihyung Song ◽

William L. Hase

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Α Al2o3 ◽

Dynamics Simulations

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Hydration Structure at the α-Al2O3 (0001) Surface: Insights from Experimental Atomic Force Spectroscopic Data and Atomistic Molecular Dynamics Simulations

The Journal of Physical Chemistry C ◽

10.1021/jp400370g ◽

2013 ◽

Vol 117 (20) ◽

pp. 10433-10444 ◽

Cited By ~ 25

Author(s):

Dimitrios Argyris ◽

Anh Phan ◽

Alberto Striolo ◽

Paul D. Ashby

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Spectroscopic Data ◽

Atomic Force ◽

Hydration Structure ◽

Α Al2o3 ◽

Dynamics Simulations

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Metal oxide surface dynamics from molecular dynamics simulations: the α-Al2O3(0001) surface

Surface Science ◽

10.1016/s0039-6028(00)00988-2 ◽

2001 ◽

Vol 474 (1-3) ◽

pp. 107-113 ◽

Cited By ~ 28

Author(s):

Micael Baudin ◽

Kersti Hermansson

Keyword(s):

Molecular Dynamics ◽

Metal Oxide ◽

Molecular Dynamics Simulations ◽

Oxide Surface ◽

Surface Dynamics ◽

Metal Oxide Surface ◽

Α Al2o3 ◽

Dynamics Simulations

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Mechanistic Insights into Propene Epoxidation with O2–H2O Mixture on Au7/α-Al2O3: A Hydroproxyl Pathway from ab Initio Molecular Dynamics Simulations

ACS Catalysis ◽

10.1021/acscatal.6b00021 ◽

2016 ◽

Vol 6 (4) ◽

pp. 2525-2535 ◽

Cited By ~ 34

Author(s):

Jin-Cheng Liu ◽

Yan Tang ◽

Chun-Ran Chang ◽

Yang-Gang Wang ◽

Jun Li

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Α Al2o3 ◽

Dynamics Simulations

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Water Film Adsorbed on the α-Al2O3(0001) Surface: Structural Properties and Dynamical Behaviors from First-Principles Molecular Dynamics Simulations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.5b10695 ◽

2016 ◽

Vol 120 (10) ◽

pp. 5398-5409 ◽

Cited By ~ 19

Author(s):

Shang-Yi Ma ◽

Li-Ming Liu ◽

Shao-Qing Wang

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Structural Properties ◽

First Principles ◽

Water Film ◽

Dynamical Behaviors ◽

Α Al2o3 ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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First-Principles Molecular Dynamics Simulations of H2O on α-Al2O3(0001)

The Journal of Physical Chemistry B ◽

10.1021/jp000040p ◽

2000 ◽

Vol 104 (23) ◽

pp. 5527-5540 ◽

Cited By ~ 160

Author(s):

K. C. Hass ◽

W. F. Schneider ◽

A. Curioni ◽

W. Andreoni

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Α Al2o3 ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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Molecular Dynamics Simulations of Pd Deposition on the α-Al2O3(0001) Surface

The Journal of Physical Chemistry B ◽

10.1021/jp0130517 ◽

2001 ◽

Vol 105 (48) ◽

pp. 12111-12117 ◽

Cited By ~ 23

Author(s):

Norge Cruz Hernández ◽

Javier Fernandez Sanz

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Α Al2o3 ◽

Dynamics Simulations

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Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

Molecular Physics ◽

10.1080/002689700162045 ◽

2000 ◽

Vol 98 (11) ◽

pp. 701-707

Author(s):

Alessandro Sergi, Mauro Ferrario, Francesco Bu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Tracer diffusion in perfectly aligned liquid crystalline phases Kinetic theory and molecular dynamics simulations

Molecular Physics ◽

10.1080/00268979709482789 ◽

1997 ◽

Vol 91 (6) ◽

pp. 993-1003 ◽

Cited By ~ 1

Author(s):

ANJALI KHARE ◽

DAVID KOFKE ◽

GLENN EVANS

Keyword(s):

Molecular Dynamics ◽

Kinetic Theory ◽

Molecular Dynamics Simulations ◽

Liquid Crystalline ◽

Tracer Diffusion ◽

Crystalline Phases ◽

Liquid Crystalline Phases ◽

Dynamics Simulations

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ERRATUM Molecular dynamics simulations of liquid crystal phases using atomistic potentials

Molecular Physics ◽

10.1080/002689798167430 ◽

1998 ◽

Vol 95 (1) ◽

pp. 121-121

Author(s):

CARL MCBRIDE MARK R. WILSON JUDITH A. K.

Keyword(s):

Molecular Dynamics ◽

Liquid Crystal ◽

Molecular Dynamics Simulations ◽

Crystal Phases ◽

Dynamics Simulations ◽

Liquid Crystal Phases

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Nonequilibrium Molecular Dynamics Simulations of 3-Methylhexane: The Effect of Inter- and Intramolecular Potential Models on Simulated Viscosity

The Journal of Physical Chemistry A ◽

10.1021/jp971476g ◽

1997 ◽

Vol 101 (27) ◽

pp. 5026-5026

Author(s):

Maija Lahtela ◽

Tapani A. Pakkanen ◽

Richard L. Rowley

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Nonequilibrium Molecular Dynamics ◽

Potential Models ◽

Dynamics Simulations

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