Ab initio molecular dynamics study of the static, dynamic, and electronic properties of liquid mercury at room temperature

2009 ◽  
Vol 130 (19) ◽  
pp. 194505 ◽  
Author(s):  
L. Calderín ◽  
L. E. González ◽  
D. J. González
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Electronic Properties ◽  
Room Temperature ◽  
Ab Initio Molecular Dynamics ◽  
Liquid Mercury

Structural stabilities and transformations in cationized asparagine at finite temperatures: An ab initio molecular dynamics study

2014 ◽  
Vol 13 (04) ◽  
pp. 1450024
Author(s):  
Shoutian Sun ◽  
Jianwen Liu ◽  
Zhi-Feng Liu
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Structural Transformation ◽  
Vibrational Spectra ◽  
Room Temperature ◽  
Ab Initio Molecular Dynamics ◽  
And Shifts ◽  
Torsional Angles

The cationic complexes of Asparagine (Asn), M +( Asn ), with M + = Li +, Na +, K +, Cs +, and H +, are models for studying the interaction between cations and Asn. Ab initio molecular dynamics (AIMD) method is employed to simulate their behavior at finite temperatures. Structural transformation between conformers is observed, which becomes progressively easier as the cation varies from Li +, to Na +, K +, Cs +, and H +. The fluctuation of the M +– N and M +– O distances and rotation of torsional angles are significant even at room temperature for K +, Cs + and H +. Vibrational profiles based on AIMD trajectories provide insights into the broadening and shifts in relative intensities observed in the vibrational spectra measured by infrared multi-photon dissociation (IRMPD) experiments.

scholarly journals Structural, dynamic, and electronic properties of liquid tin: An ab initio molecular dynamics study

2008 ◽  
Vol 129 (19) ◽  
pp. 194506 ◽  
Author(s):  
L. Calderín ◽  
D. J. González ◽  
L. E. González ◽  
J. M. López
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Electronic Properties ◽  
Ab Initio Molecular Dynamics ◽  
Structural Dynamic ◽  
Liquid Tin
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