Ab initio molecular dynamics simulation of hydrogen fluoride at several thermodynamic states

The Journal of Chemical Physics ◽

10.1063/1.1539045 ◽

2003 ◽

Vol 118 (8) ◽

pp. 3639-3645 ◽

Author(s):

Markus Kreitmeir ◽

Helmut Bertagnolli ◽

Jens Jørgen Mortensen ◽

Michele Parrinello

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Hydrogen Fluoride ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics

Download Full-text

Ab Initio Molecular Dynamics Simulation of a 1-Ethyl-3-methylimidazolium Fluoride−Hydrogen Fluoride Mixture

The Journal of Physical Chemistry B ◽

10.1021/jp801323g ◽

2008 ◽

Vol 112 (25) ◽

pp. 7566-7573 ◽

Author(s):

B. L. Bhargava ◽

S. Balasubramanian

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Hydrogen Fluoride ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics

Download Full-text

Ab initio Molecular Dynamics Simulation of Hydrogen Fluoride at Several Thermodynamic States

High Performance Computing in Science and Engineering ’01 ◽

10.1007/978-3-642-56034-7_23 ◽

2002 ◽

pp. 240-247

Author(s):

Markus Kreitmeir ◽

Jens Jørgen Mortensen ◽

Helmut Bertagnolli ◽

Michele Parrinello

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Hydrogen Fluoride ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics

Download Full-text

Ab Initio Molecular Dynamics Simulation of a Water-Hydrogen Fluoride Equimolar Mixture

ChemPhysChem ◽

10.1002/cphc.200400284 ◽

2005 ◽

Vol 6 (1) ◽

pp. 148-153 ◽

Author(s):

Christian Simon ◽

Michael L. Klein

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Hydrogen Fluoride ◽

Dynamics Simulation ◽

Equimolar Mixture ◽

Ab Initio Molecular Dynamics ◽

Download Full-text

Effective Force Field for Liquid Hydrogen Fluoride from Ab Initio Molecular Dynamics Simulation Using the Force-Matching Method†

The Journal of Physical Chemistry B ◽

10.1021/jp0456685 ◽

2005 ◽

Vol 109 (14) ◽

pp. 6573-6586 ◽

Author(s):

Sergei Izvekov ◽

Gregory A. Voth

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Force Field ◽

Ab Initio ◽

Hydrogen Fluoride ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Matching Method ◽

Force Matching ◽

Effective Force

Download Full-text

Ab initio molecular dynamics simulation of liquid hydrogen fluoride

The Journal of Chemical Physics ◽

10.1063/1.473988 ◽

1997 ◽

Vol 106 (11) ◽

pp. 4658-4664 ◽

Author(s):

Ursula Röthlisberger ◽

Michele Parrinello

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Hydrogen Fluoride ◽

Liquid Hydrogen ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics

Download Full-text

Ab Initio Molecular Dynamics Simulation of the Amorphous Structure of Ca-Mg-Cu and Ca-Mg-Zn Alloys (Preprint)

10.21236/ada566094 ◽

2012 ◽

Author(s):

O. N. Senkov ◽

Y. Q. Cheng

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Amorphous Structure ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Download Full-text

Ab initio molecular dynamics simulation of Nd3+ incorporation in calcite

Chemical Geology ◽

10.1016/j.chemgeo.2019.119460 ◽

2020 ◽

Vol 534 ◽

pp. 119460

Author(s):

Sebastien N. Kerisit ◽

Micah P. Prange

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics

Download Full-text

Ab-initio molecular dynamics simulation on nano-system under external pressure

Science in China Series A Mathematics ◽

10.1360/04za0008 ◽

2004 ◽

Vol 47 (7) ◽

pp. 92 ◽

Author(s):

Min JI

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

External Pressure ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics

Download Full-text

Ab initio molecular dynamics simulation on interfacial reaction behavior of Fe-Cr-Ni stainless steel in high temperature water

Computational Materials Science ◽

10.1016/j.commatsci.2018.03.025 ◽

2018 ◽

Vol 149 ◽

pp. 143-152

Author(s):

Haitao Wang ◽

En-Hou Han

Keyword(s):

Molecular Dynamics ◽

Stainless Steel ◽

High Temperature ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Reaction Behavior ◽

High Temperature Water ◽

Temperature Water

Download Full-text

Ab Initio Molecular-Dynamics Simulation Liquid and Amorphous Al94-xNi6Lax (x=3-9) Alloys

Computers Materials & Continua ◽

10.32604/cmc.2019.04499 ◽

2019 ◽

Vol 60 (2) ◽

pp. 757-765

Author(s):

Lu Wang ◽

Cuihhong Yang ◽

Tong Liu ◽

Hongyan Wu

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics

Download Full-text