Atomic structure and bonding properties in amorphous Cux(As2S3)1−x by ab initio molecular-dynamics simulations

2006 ◽  
Vol 352 (9-20) ◽  
pp. 1510-1513 ◽  
Author(s):  
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F. Shimojo
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Atomic Structure ◽  
Ab Initio Molecular Dynamics ◽  
Bonding Properties ◽  
Structure And Bonding ◽  
Dynamics Simulations

scholarly journals Modelling the local atomic structure of molybdenum in nuclear waste glasses with ab initio molecular dynamics simulations

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pp. 26125-26132 ◽  
Author(s):  
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Peter V. Sushko ◽  
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Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Nuclear Waste ◽  
Atomic Structure ◽  
Chemical Nature ◽  
Glass Network ◽  
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Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

The chemical nature and molar composition of nuclear glass affect the local atomic structure of Mo and its solubility within the glass network.

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Vol 406 (15-16) ◽  
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Author(s):  
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H.Z. Fang ◽  
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Y. Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Atomic Structure ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations
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