scholarly journals Structural Properties of Liquid Water and Ice Ih from Ab-Initio Molecular Dynamics with a Non-Local Correlation Functional

Energies ◽  
2015 ◽  
Vol 8 (9) ◽  
pp. 9383-9391 ◽  
Author(s):  
Niall English
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Structural Properties ◽  
Liquid Water ◽  
Ab Initio Molecular Dynamics ◽  
Local Correlation ◽  
Non Local

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.

Entropy of Liquid Water from Ab Initio Molecular Dynamics

2011 ◽  
Vol 115 (48) ◽  
pp. 14190-14195 ◽  
Author(s):  
Cui Zhang ◽  
Leonardo Spanu ◽  
Giulia Galli
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Liquid Water ◽  
Ab Initio Molecular Dynamics

scholarly journals Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo

2015 ◽  
Vol 142 (14) ◽  
pp. 144111 ◽  
Author(s):  
Andrea Zen ◽  
Ye Luo ◽  
Guglielmo Mazzola ◽  
Leonardo Guidoni ◽  
Sandro Sorella
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Liquid Water ◽  
Quantum Monte Carlo ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics

scholarly journals Ab initio molecular dynamics studies of formic acid dimer colliding with liquid water

2018 ◽  
Vol 20 (36) ◽  
pp. 23717-23725 ◽  
Author(s):  
Vesa Hänninen ◽  
Garold Murdachaew ◽  
Gilbert M. Nathanson ◽  
R. Benny Gerber ◽  
Lauri Halonen
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Formic Acid ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Liquid Water ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Functional Theory ◽  
Dynamics Simulations

Ab initio molecular dynamics simulations of formic acid (FA) dimer colliding with liquid water at 300 K have been performed using density functional theory.

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