Structural and Vibrational Properties of Crystalline β ‐Octahydro‐1,3,5,7‐tetranitro‐1,3,5,7‐tetrazocine at High Temperatures: Ab Initio Molecular Dynamics Studies

2019 ◽  
Vol 4 (14) ◽  
pp. 4244-4250 ◽  
Author(s):  
Dong Xiang ◽  
Guangfu Ji ◽  
Weihua Zhu
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
High Temperatures ◽  
Ab Initio Molecular Dynamics ◽  
Vibrational Properties

Vibrational properties of silica species in MgO–SiO2 glasses obtained from ab initio molecular dynamics

2013 ◽  
Vol 346 ◽  
pp. 22-33 ◽  
Author(s):  
Georg Spiekermann ◽  
Matthew Steele-MacInnis ◽  
Piotr M. Kowalski ◽  
Christian Schmidt ◽  
Sandro Jahn
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Vibrational Properties

Ab-Initio Molecular Dynamics Studies of Magnesium-Doped Sodium Clusters

1992 ◽  
Vol 06 (23n24) ◽  
pp. 3675-3679 ◽  
Author(s):  
Ursula Röthlisberger ◽  
Wanda Andreoni
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Vibrational Properties ◽  
Sodium Clusters ◽  
Effects Of Temperature

Structural, electronic, and vibrational properties of NanMg clusters (n=6–9, 18) have been determined using the Car-Parrinello method. We find that in the energetically preferred structures the magnesium impurity is never located at the center of the cluster. The validity of spherical jellium models and the effects of temperature are discussed.

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