Ab Initio Molecular Dynamics Simulation of the Structure and Proton Transport Dynamics of Methanol−Water Solutions†

2006 ◽  
Vol 110 (8) ◽  
pp. 3712-3720 ◽  
Author(s):  
Joseph A. Morrone ◽  
Kiryn E. Haslinger ◽  
Mark E. Tuckerman
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Proton Transport ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Water Solutions ◽  
Transport Dynamics

scholarly journals Ab initio molecular dynamics simulation of Nd3+ incorporation in calcite

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

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

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

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

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

The atomic structure of a bulk metallic glass resolved by scanning tunneling microscopy and ab-initio molecular dynamics simulation

2020 ◽  
Vol 816 ◽  
pp. 152680 ◽  
Author(s):  
R.V. Belosludov ◽  
A.I. Oreshkin ◽  
S.I. Oreshkin ◽  
D.A. Muzychenko ◽  
H. Kato ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Metallic Glass ◽  
Ab Initio ◽  
Bulk Metallic Glass ◽  
Atomic Structure ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Scanning Tunneling ◽  
Tunneling Microscopy

Linear Hydrocarbons Adsorbed in the Acid Zeolite Gmelinite at 700 K ab Initio Molecular Dynamics Simulation of Hexane and Hexene

2002 ◽  
Vol 205 (1) ◽  
pp. 147-156 ◽  
Author(s):  
L. Benco ◽  
T. Demuth ◽  
J. Hafner ◽  
F. Hutschka ◽  
H. Toulhoat
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics
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