scholarly journals Pressure dependence of structural properties of ice VII: An ab initio molecular-dynamics study

2018 ◽  
Vol 148 (20) ◽  
pp. 204505 ◽  
Author(s):  
Zdenek Futera ◽  
Niall J. English
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Structural Properties ◽  
Pressure Dependence ◽  
Ab Initio Molecular Dynamics

Structural Properties of Iron Nitride on Cu(100): an Ab-initio Molecular Dynamics study

2011 ◽  
Vol 1290 ◽  
Author(s):  
Dodi Heryadi ◽  
Udo Schwingenschlögl
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Structural Properties ◽  
Nitride Layer ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Iron Nitrides ◽  
Iron Nitride ◽  
Magnetic Storage ◽  
Reconstructed Surface

ABSTRACTDue to their potential applications in magnetic storage devices, iron nitrides have been a subject of numerous experimental and theoretical investigations. Thin films of iron nitride have been successfully grown on different substrates. To study the structural properties of a single monolayer film of FeN we have performed an ab-initio molecular dynamics simulation of its formation on a Cu(100) substrate. The iron nitride layer formed in our simulation shows a p4gm(2x2) reconstructed surface, in agreement with experimental results. In addition to its structural properties, we are also able to determine the magnetization of this thin film. Our results show that one monolayer of iron nitride on Cu(100) is ferromagnetic with a magnetic moment of 1.67μB.

New insight on structural properties of hydrated nucleic acid bases from ab initio molecular dynamics

2010 ◽  
Vol 12 (33) ◽  
pp. 9945 ◽  
Author(s):  
Al'ona Furmanchuk ◽  
Oleg V. Shishkin ◽  
Olexandr Isayev ◽  
Leonid Gorb ◽  
Jerzy Leszczynski
Keyword(s):  
Molecular Dynamics ◽  
Nucleic Acid ◽  
Ab Initio ◽  
Structural Properties ◽  
Ab Initio Molecular Dynamics ◽  
Nucleic Acid Bases
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