Structural stability and characteristics of the metastable Ag–W phases studied by ab initio and molecular dynamics calculations

2007 ◽  
Vol 101 (6) ◽  
pp. 063512 ◽  
Author(s):  
X. D. Dai ◽  
J. H. Li ◽  
H. B. Guo ◽  
B. X. Liu
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Structural Stability ◽  
Molecular Dynamics Calculations

scholarly journals Modulating the thermal and structural stability of gallenene via variation of atomistic thickness

2021 ◽  
Author(s):  
Stephanie Lambie ◽  
Krista G. Steenbergen ◽  
Nicola Gaston
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Structural Stability ◽  
Variable Thickness

Using ab initio molecular dynamics, we show that a recently discovered form of 2D Ga—gallenene—exhibits highly variable thickness dependent properties.

Dynamics and kinetics of the Si(1D) + H2/D2 reactions on a new global ab initio potential energy surface

2021 ◽  
Vol 23 (10) ◽  
pp. 6141-6153
Author(s):  
Jianwei Cao ◽  
Yanan Wu ◽  
Haitao Ma ◽  
Zhitao Shen ◽  
Wensheng Bian
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Molecular Dynamics Calculations ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics ◽  
Kinetics Of

Quantum dynamics and ring polymer molecular dynamics calculations reveal interesting dynamical and kinetic behaviors of an endothermic complex-forming reaction.

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