scholarly journals The high pressure structure and equation of state of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) up to 20 GPa: X-ray diffraction measurements and first principles molecular dynamics simulations

2015 ◽  
Vol 143 (14) ◽  
pp. 144506 ◽  
Author(s):  
Elissaios Stavrou ◽  
M. Riad Manaa ◽  
Joseph M. Zaug ◽  
I-Feng W. Kuo ◽  
Philip F. Pagoria ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
High Pressure ◽  
Equation Of State ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
X Ray Diffraction ◽  
X Ray ◽  
Dynamics Simulations ◽  
First Principles Molecular Dynamics

scholarly journals [UO2(NH3)5]Br2·NH3: synthesis, crystal structure, and speciation in liquid ammonia solution by first-principles molecular dynamics simulations

2015 ◽  
Vol 44 (16) ◽  
pp. 7332-7337 ◽  
Author(s):  
Patrick Woidy ◽  
Michael Bühl ◽  
Florian Kraus
Keyword(s):  
Crystal Structure ◽  
Molecular Dynamics ◽  
Bond Strength ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Liquid Ammonia ◽  
Ammonia Solution ◽  
X Ray Diffraction ◽  
X Ray ◽  
Dynamics Simulations

X-Ray diffraction and Car–Parrinello molecular dynamics simulations furnish insights into the speciation of uranyl(vi) in liquid ammonia, calling special attention to the effect of solvation on the U–N bond length and bond strength.

scholarly journals First principles molecular dynamics simulations of high-pressure melting of diamond

2020 ◽  
Author(s):  
Kien Nguyen-Cong ◽  
Ashley S. Williams ◽  
Jonathan T. Willman ◽  
Anatoly B. Belonoshko ◽  
Ivan I. Oleynik
Keyword(s):  
Molecular Dynamics ◽  
High Pressure ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Pressure Melting ◽  
Dynamics Simulations ◽  
First Principles Molecular Dynamics
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